example10.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 19c19 < Job Started at 15:11.52 21st December 2016 --- > Job Started at 09:00.41 29th July 2013 23c23 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 231c231 < Cycle: 0 Energy: -62.079467 Gnorm: 0.000221 CPU: 0.038 --- > Cycle: 0 Energy: -62.079467 Gnorm: 0.000221 CPU: 0.028 426c426 < 1 18.249133-18.216008 -0.005550 -0.001433 -0.001489 -0.000125 --- > 1 18.249133-18.216008 -0.005550 -0.001432 -0.001489 -0.000125 429c429 < 4 -0.001433 0.001431 0.000000 0.195364 -0.000022 0.000001 --- > 4 -0.001432 0.001431 0.000000 0.195364 -0.000022 0.000001 473,475c473,475 < x -0.03083 0.03067 0.00011 29.06367 -0.00529 0.00010 < y -0.02136 0.02152 -0.00011 -0.00548 29.06367 -0.00010 < z -0.00000 -0.00004 -0.00001 -0.00033 0.00030 0.86823 --- > x -0.03110 0.03094 0.00011 29.06367 -0.00528 0.00010 > y -0.02165 0.02181 -0.00011 -0.00548 29.06367 -0.00010 > z 0.00005 -0.00009 -0.00001 -0.00033 0.00030 0.86823 496c496 < Time to end of optimisation = 0.0648 seconds --- > Time to end of optimisation = 0.0586 seconds 499c499 < Peak dynamic memory used = 0.86 MB --- > Peak dynamic memory used = 0.85 MB 507,510c507,510 < Calculation of reciprocal space energy and derivatives 0.0080 < Calculation of real space energy and derivatives 0.0416 < Calculation of three-body energy and derivatives 0.0003 < Calculation of four-body energy and derivatives 0.0015 --- > Calculation of reciprocal space energy and derivatives 0.0086 > Calculation of real space energy and derivatives 0.0432 > Calculation of three-body energy and derivatives 0.0006 > Calculation of four-body energy and derivatives 0.0010 513c513 < Total CPU time 0.0648 --- > Total CPU time 0.0586 517c517 < Job Finished at 15:11.52 21st December 2016 --- > Job Finished at 09:00.41 29th July 2013 example11.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 19c19 < Job Started at 15:11.52 21st December 2016 --- > Job Started at 09:00.41 29th July 2013 23c23 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 295c295 < Cycle: 0 Energy: -349.918189 Gnorm: 0.000190 CPU: 0.017 --- > Cycle: 0 Energy: -349.918189 Gnorm: 0.000190 CPU: 0.012 490c490 < Time to end of optimisation = 0.0209 seconds --- > Time to end of optimisation = 0.0167 seconds 537c537 < Cycle: 0 Energy: -348.485198 Gnorm: 0.687658 CPU: 0.028 --- > Cycle: 0 Energy: -348.485198 Gnorm: 0.687658 CPU: 0.023 539,541c539,541 < Cycle: 1 Energy: -349.369817 Gnorm: 0.276513 CPU: 0.039 < Cycle: 2 Energy: -349.481771 Gnorm: 0.105449 CPU: 0.050 < Cycle: 3 Energy: -349.507484 Gnorm: 0.056482 CPU: 0.061 --- > Cycle: 1 Energy: -349.369817 Gnorm: 0.276513 CPU: 0.031 > Cycle: 2 Energy: -349.481771 Gnorm: 0.105449 CPU: 0.042 > Cycle: 3 Energy: -349.507484 Gnorm: 0.056482 CPU: 0.051 543c543 < Cycle: 4 Energy: -349.508345 Gnorm: 0.044360 CPU: 0.071 --- > Cycle: 4 Energy: -349.508345 Gnorm: 0.044360 CPU: 0.061 545c545 < Cycle: 5 Energy: -349.509824 Gnorm: 0.058426 CPU: 0.081 --- > Cycle: 5 Energy: -349.509824 Gnorm: 0.058426 CPU: 0.071 547c547 < Cycle: 6 Energy: -349.511149 Gnorm: 0.044835 CPU: 0.090 --- > Cycle: 6 Energy: -349.511149 Gnorm: 0.044835 CPU: 0.080 549c549 < Cycle: 7 Energy: -349.511850 Gnorm: 0.034518 CPU: 0.099 --- > Cycle: 7 Energy: -349.511850 Gnorm: 0.034518 CPU: 0.090 551c551 < Cycle: 8 Energy: -349.512242 Gnorm: 0.041438 CPU: 0.107 --- > Cycle: 8 Energy: -349.512242 Gnorm: 0.041438 CPU: 0.100 553c553 < Cycle: 9 Energy: -349.513213 Gnorm: 0.039727 CPU: 0.116 --- > Cycle: 9 Energy: -349.513213 Gnorm: 0.039727 CPU: 0.109 555c555 < Cycle: 10 Energy: -349.514632 Gnorm: 0.059102 CPU: 0.124 --- > Cycle: 10 Energy: -349.514632 Gnorm: 0.059102 CPU: 0.119 558c558 < Cycle: 11 Energy: -349.520665 Gnorm: 0.059126 CPU: 0.151 --- > Cycle: 11 Energy: -349.520665 Gnorm: 0.059126 CPU: 0.150 563c563 < Cycle: 12 Energy: -349.526181 Gnorm: 0.063040 CPU: 0.176 --- > Cycle: 12 Energy: -349.526181 Gnorm: 0.063040 CPU: 0.188 566c566 < Cycle: 13 Energy: -349.555793 Gnorm: 0.092342 CPU: 0.185 --- > Cycle: 13 Energy: -349.555793 Gnorm: 0.092342 CPU: 0.204 568c568 < Cycle: 14 Energy: -349.575002 Gnorm: 0.108577 CPU: 0.191 --- > Cycle: 14 Energy: -349.575002 Gnorm: 0.108577 CPU: 0.214 570c570 < Cycle: 15 Energy: -349.602602 Gnorm: 0.094944 CPU: 0.198 --- > Cycle: 15 Energy: -349.602602 Gnorm: 0.094944 CPU: 0.226 572c572 < Cycle: 16 Energy: -349.628053 Gnorm: 0.069779 CPU: 0.205 --- > Cycle: 16 Energy: -349.628053 Gnorm: 0.069779 CPU: 0.237 574c574 < Cycle: 17 Energy: -349.631885 Gnorm: 0.024430 CPU: 0.220 --- > Cycle: 17 Energy: -349.631885 Gnorm: 0.024430 CPU: 0.247 576c576 < Cycle: 18 Energy: -349.632863 Gnorm: 0.018828 CPU: 0.233 --- > Cycle: 18 Energy: -349.632863 Gnorm: 0.018828 CPU: 0.257 578c578 < Cycle: 19 Energy: -349.633165 Gnorm: 0.004666 CPU: 0.248 --- > Cycle: 19 Energy: -349.633165 Gnorm: 0.004666 CPU: 0.266 580c580 < Cycle: 20 Energy: -349.633194 Gnorm: 0.001619 CPU: 0.260 --- > Cycle: 20 Energy: -349.633194 Gnorm: 0.001619 CPU: 0.276 776c776 < Time to end of optimisation = 0.2770 seconds --- > Time to end of optimisation = 0.2894 seconds 823c823 < Cycle: 0 Energy: -349.003358 Gnorm: 0.684012 CPU: 0.284 --- > Cycle: 0 Energy: -349.003358 Gnorm: 0.684012 CPU: 0.295 825c825 < Cycle: 1 Energy: -349.564229 Gnorm: 0.202324 CPU: 0.296 --- > Cycle: 1 Energy: -349.564229 Gnorm: 0.202324 CPU: 0.306 827c827 < Cycle: 2 Energy: -349.630389 Gnorm: 0.015333 CPU: 0.310 --- > Cycle: 2 Energy: -349.630389 Gnorm: 0.015333 CPU: 0.321 829c829 < Cycle: 3 Energy: -349.630454 Gnorm: 0.013986 CPU: 0.320 --- > Cycle: 3 Energy: -349.630454 Gnorm: 0.013986 CPU: 0.331 831c831 < Cycle: 4 Energy: -349.630557 Gnorm: 0.010506 CPU: 0.328 --- > Cycle: 4 Energy: -349.630557 Gnorm: 0.010506 CPU: 0.340 833c833 < Cycle: 5 Energy: -349.630585 Gnorm: 0.007290 CPU: 0.338 --- > Cycle: 5 Energy: -349.630585 Gnorm: 0.007290 CPU: 0.350 835c835 < Cycle: 6 Energy: -349.630610 Gnorm: 0.006751 CPU: 0.346 --- > Cycle: 6 Energy: -349.630610 Gnorm: 0.006751 CPU: 0.360 837c837 < Cycle: 7 Energy: -349.630631 Gnorm: 0.006546 CPU: 0.355 --- > Cycle: 7 Energy: -349.630631 Gnorm: 0.006546 CPU: 0.369 839c839 < Cycle: 8 Energy: -349.630660 Gnorm: 0.006164 CPU: 0.363 --- > Cycle: 8 Energy: -349.630660 Gnorm: 0.006164 CPU: 0.379 841c841 < Cycle: 9 Energy: -349.630673 Gnorm: 0.004859 CPU: 0.372 --- > Cycle: 9 Energy: -349.630673 Gnorm: 0.004859 CPU: 0.389 843c843 < Cycle: 10 Energy: -349.630692 Gnorm: 0.006134 CPU: 0.379 --- > Cycle: 10 Energy: -349.630692 Gnorm: 0.006134 CPU: 0.399 845c845 < Cycle: 11 Energy: -349.630709 Gnorm: 0.006038 CPU: 0.387 --- > Cycle: 11 Energy: -349.630709 Gnorm: 0.006038 CPU: 0.408 847c847 < Cycle: 12 Energy: -349.630856 Gnorm: 0.000093 CPU: 0.396 --- > Cycle: 12 Energy: -349.630856 Gnorm: 0.000093 CPU: 0.421 1043c1043 < Time to end of optimisation = 0.4054 seconds --- > Time to end of optimisation = 0.4349 seconds 1090c1090 < Cycle: 0 Energy: -349.080027 Gnorm: 0.730831 CPU: 0.409 --- > Cycle: 0 Energy: -349.080027 Gnorm: 0.730831 CPU: 0.441 1092,1093c1092,1093 < Cycle: 1 Energy: -349.472309 Gnorm: 0.103040 CPU: 0.415 < Cycle: 2 Energy: -349.482256 Gnorm: 0.039305 CPU: 0.420 --- > Cycle: 1 Energy: -349.472309 Gnorm: 0.103040 CPU: 0.451 > Cycle: 2 Energy: -349.482256 Gnorm: 0.039305 CPU: 0.460 1096c1096 < Cycle: 3 Energy: -349.482572 Gnorm: 0.026301 CPU: 0.438 --- > Cycle: 3 Energy: -349.482572 Gnorm: 0.026301 CPU: 0.486 1099c1099 < Cycle: 4 Energy: -349.482425 Gnorm: 0.026506 CPU: 0.456 --- > Cycle: 4 Energy: -349.482425 Gnorm: 0.026506 CPU: 0.517 1101c1101 < Cycle: 5 Energy: -349.490024 Gnorm: 0.017283 CPU: 0.465 --- > Cycle: 5 Energy: -349.490024 Gnorm: 0.017283 CPU: 0.531 1103c1103 < Cycle: 6 Energy: -349.491982 Gnorm: 0.009032 CPU: 0.470 --- > Cycle: 6 Energy: -349.491982 Gnorm: 0.009032 CPU: 0.540 1105c1105 < Cycle: 7 Energy: -349.492265 Gnorm: 0.004228 CPU: 0.477 --- > Cycle: 7 Energy: -349.492265 Gnorm: 0.004228 CPU: 0.550 1107c1107 < Cycle: 8 Energy: -349.492364 Gnorm: 0.001585 CPU: 0.484 --- > Cycle: 8 Energy: -349.492364 Gnorm: 0.001585 CPU: 0.562 1306c1306 < Time to end of optimisation = 0.4926 seconds --- > Time to end of optimisation = 0.5792 seconds 1353c1353 < Cycle: 0 Energy: -348.880988 Gnorm: 0.625305 CPU: 0.496 --- > Cycle: 0 Energy: -348.880988 Gnorm: 0.625305 CPU: 0.585 1355c1355 < Cycle: 1 Energy: -349.172979 Gnorm: 0.106147 CPU: 0.501 --- > Cycle: 1 Energy: -349.172979 Gnorm: 0.106147 CPU: 0.594 1357c1357 < Cycle: 2 Energy: -349.211251 Gnorm: 0.062144 CPU: 0.509 --- > Cycle: 2 Energy: -349.211251 Gnorm: 0.062144 CPU: 0.607 1359c1359 < Cycle: 3 Energy: -349.212606 Gnorm: 0.055811 CPU: 0.516 --- > Cycle: 3 Energy: -349.212606 Gnorm: 0.055811 CPU: 0.619 1361c1361 < Cycle: 4 Energy: -349.215368 Gnorm: 0.059155 CPU: 0.522 --- > Cycle: 4 Energy: -349.215368 Gnorm: 0.059155 CPU: 0.629 1363c1363 < Cycle: 5 Energy: -349.217756 Gnorm: 0.078219 CPU: 0.538 --- > Cycle: 5 Energy: -349.217756 Gnorm: 0.078219 CPU: 0.639 1365c1365 < Cycle: 6 Energy: -349.220039 Gnorm: 0.054119 CPU: 0.550 --- > Cycle: 6 Energy: -349.220039 Gnorm: 0.054119 CPU: 0.648 1367c1367 < Cycle: 7 Energy: -349.221138 Gnorm: 0.051032 CPU: 0.564 --- > Cycle: 7 Energy: -349.221138 Gnorm: 0.051032 CPU: 0.658 1369c1369 < Cycle: 8 Energy: -349.222084 Gnorm: 0.052562 CPU: 0.575 --- > Cycle: 8 Energy: -349.222084 Gnorm: 0.052562 CPU: 0.668 1371c1371 < Cycle: 9 Energy: -349.222993 Gnorm: 0.062020 CPU: 0.587 --- > Cycle: 9 Energy: -349.222993 Gnorm: 0.062020 CPU: 0.678 1373c1373 < Cycle: 10 Energy: -349.224229 Gnorm: 0.059024 CPU: 0.598 --- > Cycle: 10 Energy: -349.224229 Gnorm: 0.059024 CPU: 0.687 1375c1375 < Cycle: 11 Energy: -349.224707 Gnorm: 0.048091 CPU: 0.609 --- > Cycle: 11 Energy: -349.224707 Gnorm: 0.048091 CPU: 0.697 1377c1377 < Cycle: 12 Energy: -349.249866 Gnorm: 0.067038 CPU: 0.624 --- > Cycle: 12 Energy: -349.249866 Gnorm: 0.067038 CPU: 0.712 1379c1379 < Cycle: 13 Energy: -349.264011 Gnorm: 0.140789 CPU: 0.638 --- > Cycle: 13 Energy: -349.264011 Gnorm: 0.140789 CPU: 0.726 1381c1381 < Cycle: 14 Energy: -349.274596 Gnorm: 0.177662 CPU: 0.647 --- > Cycle: 14 Energy: -349.274596 Gnorm: 0.177662 CPU: 0.735 1383c1383 < Cycle: 15 Energy: -349.286107 Gnorm: 0.186846 CPU: 0.657 --- > Cycle: 15 Energy: -349.286107 Gnorm: 0.186846 CPU: 0.746 1385c1385 < Cycle: 16 Energy: -349.354439 Gnorm: 0.230944 CPU: 0.669 --- > Cycle: 16 Energy: -349.354439 Gnorm: 0.230944 CPU: 0.759 1387c1387 < Cycle: 17 Energy: -349.424022 Gnorm: 0.221932 CPU: 0.680 --- > Cycle: 17 Energy: -349.424022 Gnorm: 0.221932 CPU: 0.771 1389c1389 < Cycle: 18 Energy: -349.453703 Gnorm: 0.182136 CPU: 0.688 --- > Cycle: 18 Energy: -349.453703 Gnorm: 0.182136 CPU: 0.780 1391c1391 < Cycle: 19 Energy: -349.481625 Gnorm: 0.080399 CPU: 0.697 --- > Cycle: 19 Energy: -349.481625 Gnorm: 0.080399 CPU: 0.790 1393c1393 < Cycle: 20 Energy: -349.489406 Gnorm: 0.052342 CPU: 0.705 --- > Cycle: 20 Energy: -349.489406 Gnorm: 0.052342 CPU: 0.800 1395c1395 < Cycle: 21 Energy: -349.492392 Gnorm: 0.028626 CPU: 0.713 --- > Cycle: 21 Energy: -349.492392 Gnorm: 0.028626 CPU: 0.810 1397c1397 < Cycle: 22 Energy: -349.496174 Gnorm: 0.009636 CPU: 0.725 --- > Cycle: 22 Energy: -349.496174 Gnorm: 0.009636 CPU: 0.825 1399c1399 < Cycle: 23 Energy: -349.496342 Gnorm: 0.001576 CPU: 0.734 --- > Cycle: 23 Energy: -349.496342 Gnorm: 0.001576 CPU: 0.835 1401c1401 < Cycle: 24 Energy: -349.496365 Gnorm: 0.000275 CPU: 0.741 --- > Cycle: 24 Energy: -349.496365 Gnorm: 0.000275 CPU: 0.844 1591c1591 < Time to end of optimisation = 0.7488 seconds --- > Time to end of optimisation = 0.8576 seconds 1638c1638 < Cycle: 0 Energy: -348.736252 Gnorm: 0.765577 CPU: 0.752 --- > Cycle: 0 Energy: -348.736252 Gnorm: 0.765577 CPU: 0.863 1640c1640 < Cycle: 1 Energy: -349.349544 Gnorm: 0.174030 CPU: 0.759 --- > Cycle: 1 Energy: -349.349544 Gnorm: 0.174030 CPU: 0.874 1642c1642 < Cycle: 2 Energy: -349.411161 Gnorm: 0.021636 CPU: 0.768 --- > Cycle: 2 Energy: -349.411161 Gnorm: 0.021636 CPU: 0.889 1644c1644 < Cycle: 3 Energy: -349.411301 Gnorm: 0.020246 CPU: 0.775 --- > Cycle: 3 Energy: -349.411301 Gnorm: 0.020246 CPU: 0.900 1646c1646 < Cycle: 4 Energy: -349.411461 Gnorm: 0.016712 CPU: 0.781 --- > Cycle: 4 Energy: -349.411461 Gnorm: 0.016712 CPU: 0.910 1648c1648 < Cycle: 5 Energy: -349.411541 Gnorm: 0.014266 CPU: 0.787 --- > Cycle: 5 Energy: -349.411541 Gnorm: 0.014266 CPU: 0.920 1650c1650 < Cycle: 6 Energy: -349.411628 Gnorm: 0.012385 CPU: 0.793 --- > Cycle: 6 Energy: -349.411628 Gnorm: 0.012385 CPU: 0.929 1652c1652 < Cycle: 7 Energy: -349.411690 Gnorm: 0.012232 CPU: 0.799 --- > Cycle: 7 Energy: -349.411690 Gnorm: 0.012232 CPU: 0.939 1654c1654 < Cycle: 8 Energy: -349.411825 Gnorm: 0.013863 CPU: 0.805 --- > Cycle: 8 Energy: -349.411825 Gnorm: 0.013863 CPU: 0.948 1656c1656 < Cycle: 9 Energy: -349.411886 Gnorm: 0.010585 CPU: 0.811 --- > Cycle: 9 Energy: -349.411886 Gnorm: 0.010585 CPU: 0.958 1658c1658 < Cycle: 10 Energy: -349.411976 Gnorm: 0.013940 CPU: 0.817 --- > Cycle: 10 Energy: -349.411976 Gnorm: 0.013940 CPU: 0.967 1660c1660 < Cycle: 11 Energy: -349.412087 Gnorm: 0.015014 CPU: 0.823 --- > Cycle: 11 Energy: -349.412087 Gnorm: 0.015014 CPU: 0.977 1662c1662 < Cycle: 12 Energy: -349.414635 Gnorm: 0.007588 CPU: 0.830 --- > Cycle: 12 Energy: -349.414635 Gnorm: 0.007588 CPU: 0.990 1664c1664 < Cycle: 13 Energy: -349.414753 Gnorm: 0.000739 CPU: 0.837 --- > Cycle: 13 Energy: -349.414753 Gnorm: 0.000739 CPU: 1.000 1666c1666 < Cycle: 14 Energy: -349.414763 Gnorm: 0.000164 CPU: 0.842 --- > Cycle: 14 Energy: -349.414763 Gnorm: 0.000164 CPU: 1.010 1862c1862 < Time to end of optimisation = 0.8508 seconds --- > Time to end of optimisation = 1.0232 seconds 1875c1875 < Monopole - monopole (real) = -95.13271710 eV --- > Monopole - monopole (real) = -95.13271709 eV 1909c1909 < Cycle: 0 Energy: -349.053664 Gnorm: 0.653749 CPU: 0.854 --- > Cycle: 0 Energy: -349.053664 Gnorm: 0.653749 CPU: 1.029 1911,1912c1911,1912 < Cycle: 1 Energy: -349.553744 Gnorm: 0.155679 CPU: 0.861 < Cycle: 2 Energy: -349.589381 Gnorm: 0.044225 CPU: 0.868 --- > Cycle: 1 Energy: -349.553744 Gnorm: 0.155679 CPU: 1.040 > Cycle: 2 Energy: -349.589381 Gnorm: 0.044225 CPU: 1.050 1914c1914 < Cycle: 3 Energy: -349.590122 Gnorm: 0.047127 CPU: 0.875 --- > Cycle: 3 Energy: -349.590122 Gnorm: 0.047127 CPU: 1.062 1916c1916 < Cycle: 4 Energy: -349.591100 Gnorm: 0.044197 CPU: 0.881 --- > Cycle: 4 Energy: -349.591100 Gnorm: 0.044197 CPU: 1.072 1918c1918 < Cycle: 5 Energy: -349.591647 Gnorm: 0.036150 CPU: 0.887 --- > Cycle: 5 Energy: -349.591647 Gnorm: 0.036150 CPU: 1.081 1920c1920 < Cycle: 6 Energy: -349.592020 Gnorm: 0.028304 CPU: 0.892 --- > Cycle: 6 Energy: -349.592020 Gnorm: 0.028304 CPU: 1.091 1922c1922 < Cycle: 7 Energy: -349.592398 Gnorm: 0.033038 CPU: 0.899 --- > Cycle: 7 Energy: -349.592398 Gnorm: 0.033038 CPU: 1.101 1924c1924 < Cycle: 8 Energy: -349.592886 Gnorm: 0.036887 CPU: 0.904 --- > Cycle: 8 Energy: -349.592886 Gnorm: 0.036887 CPU: 1.110 1926c1926 < Cycle: 9 Energy: -349.593263 Gnorm: 0.029099 CPU: 0.910 --- > Cycle: 9 Energy: -349.593263 Gnorm: 0.029099 CPU: 1.120 1928c1928 < Cycle: 10 Energy: -349.593616 Gnorm: 0.028862 CPU: 0.916 --- > Cycle: 10 Energy: -349.593616 Gnorm: 0.028862 CPU: 1.129 1930c1930 < Cycle: 11 Energy: -349.598757 Gnorm: 0.003974 CPU: 0.925 --- > Cycle: 11 Energy: -349.598757 Gnorm: 0.003974 CPU: 1.146 1932c1932 < Cycle: 12 Energy: -349.598811 Gnorm: 0.000419 CPU: 0.931 --- > Cycle: 12 Energy: -349.598811 Gnorm: 0.000419 CPU: 1.156 2124c2124 < Time to end of optimisation = 0.9394 seconds --- > Time to end of optimisation = 1.1694 seconds 2171c2171 < Cycle: 0 Energy: -349.268369 Gnorm: 0.561817 CPU: 0.943 --- > Cycle: 0 Energy: -349.268369 Gnorm: 0.561817 CPU: 1.175 2173c2173 < Cycle: 1 Energy: -349.650477 Gnorm: 0.082390 CPU: 0.950 --- > Cycle: 1 Energy: -349.650477 Gnorm: 0.082390 CPU: 1.186 2175c2175 < Cycle: 2 Energy: -349.652373 Gnorm: 0.056404 CPU: 0.956 --- > Cycle: 2 Energy: -349.652373 Gnorm: 0.056404 CPU: 1.197 2177c2177 < Cycle: 3 Energy: -349.655007 Gnorm: 0.069802 CPU: 0.963 --- > Cycle: 3 Energy: -349.655007 Gnorm: 0.069802 CPU: 1.207 2179c2179 < Cycle: 4 Energy: -349.656498 Gnorm: 0.052281 CPU: 0.968 --- > Cycle: 4 Energy: -349.656498 Gnorm: 0.052281 CPU: 1.217 2181c2181 < Cycle: 5 Energy: -349.658454 Gnorm: 0.058676 CPU: 0.975 --- > Cycle: 5 Energy: -349.658454 Gnorm: 0.058676 CPU: 1.226 2183c2183 < Cycle: 6 Energy: -349.659360 Gnorm: 0.041148 CPU: 0.980 --- > Cycle: 6 Energy: -349.659360 Gnorm: 0.041148 CPU: 1.236 2185c2185 < Cycle: 7 Energy: -349.660371 Gnorm: 0.045085 CPU: 0.986 --- > Cycle: 7 Energy: -349.660371 Gnorm: 0.045085 CPU: 1.245 2187c2187 < Cycle: 8 Energy: -349.660948 Gnorm: 0.038582 CPU: 0.992 --- > Cycle: 8 Energy: -349.660948 Gnorm: 0.038582 CPU: 1.255 2189c2189 < Cycle: 9 Energy: -349.661896 Gnorm: 0.035283 CPU: 0.998 --- > Cycle: 9 Energy: -349.661896 Gnorm: 0.035283 CPU: 1.264 2191c2191 < Cycle: 10 Energy: -349.662160 Gnorm: 0.024278 CPU: 1.004 --- > Cycle: 10 Energy: -349.662160 Gnorm: 0.024278 CPU: 1.274 2193c2193 < Cycle: 11 Energy: -349.663705 Gnorm: 0.000473 CPU: 1.013 --- > Cycle: 11 Energy: -349.663705 Gnorm: 0.000473 CPU: 1.288 2384c2384 < Time to end of optimisation = 1.0203 seconds --- > Time to end of optimisation = 1.3009 seconds 2431c2431 < Cycle: 0 Energy: -348.952033 Gnorm: 0.652697 CPU: 1.024 --- > Cycle: 0 Energy: -348.952033 Gnorm: 0.652697 CPU: 1.307 2433,2434c2433,2434 < Cycle: 1 Energy: -349.439651 Gnorm: 0.102813 CPU: 1.031 < Cycle: 2 Energy: -349.456166 Gnorm: 0.049395 CPU: 1.037 --- > Cycle: 1 Energy: -349.439651 Gnorm: 0.102813 CPU: 1.318 > Cycle: 2 Energy: -349.456166 Gnorm: 0.049395 CPU: 1.328 2436c2436 < Cycle: 3 Energy: -349.456938 Gnorm: 0.036422 CPU: 1.043 --- > Cycle: 3 Energy: -349.456938 Gnorm: 0.036422 CPU: 1.338 2438c2438 < Cycle: 4 Energy: -349.457741 Gnorm: 0.035522 CPU: 1.049 --- > Cycle: 4 Energy: -349.457741 Gnorm: 0.035522 CPU: 1.347 2440c2440 < Cycle: 5 Energy: -349.458682 Gnorm: 0.047257 CPU: 1.055 --- > Cycle: 5 Energy: -349.458682 Gnorm: 0.047257 CPU: 1.357 2442c2442 < Cycle: 6 Energy: -349.459754 Gnorm: 0.043308 CPU: 1.060 --- > Cycle: 6 Energy: -349.459754 Gnorm: 0.043308 CPU: 1.366 2444c2444 < Cycle: 7 Energy: -349.460306 Gnorm: 0.028785 CPU: 1.067 --- > Cycle: 7 Energy: -349.460306 Gnorm: 0.028785 CPU: 1.376 2446c2446 < Cycle: 8 Energy: -349.460781 Gnorm: 0.028112 CPU: 1.072 --- > Cycle: 8 Energy: -349.460781 Gnorm: 0.028112 CPU: 1.386 2448c2448 < Cycle: 9 Energy: -349.461080 Gnorm: 0.026664 CPU: 1.079 --- > Cycle: 9 Energy: -349.461080 Gnorm: 0.026664 CPU: 1.396 2450c2450 < Cycle: 10 Energy: -349.461302 Gnorm: 0.029022 CPU: 1.084 --- > Cycle: 10 Energy: -349.461302 Gnorm: 0.029022 CPU: 1.405 2452c2452 < Cycle: 11 Energy: -349.465974 Gnorm: 0.008701 CPU: 1.094 --- > Cycle: 11 Energy: -349.465974 Gnorm: 0.008701 CPU: 1.421 2454c2454 < Cycle: 12 Energy: -349.466107 Gnorm: 0.000926 CPU: 1.099 --- > Cycle: 12 Energy: -349.466107 Gnorm: 0.000926 CPU: 1.430 2456c2456 < Cycle: 13 Energy: -349.466118 Gnorm: 0.000198 CPU: 1.105 --- > Cycle: 13 Energy: -349.466118 Gnorm: 0.000198 CPU: 1.440 2653c2653 < Time to end of optimisation = 1.1132 seconds --- > Time to end of optimisation = 1.4531 seconds 2700c2700 < Cycle: 0 Energy: -348.761376 Gnorm: 0.718756 CPU: 1.117 --- > Cycle: 0 Energy: -348.761376 Gnorm: 0.718756 CPU: 1.459 2702,2704c2702,2704 < Cycle: 1 Energy: -349.256029 Gnorm: 0.282185 CPU: 1.122 < Cycle: 2 Energy: -349.401652 Gnorm: 0.127130 CPU: 1.127 < Cycle: 3 Energy: -349.432046 Gnorm: 0.065810 CPU: 1.133 --- > Cycle: 1 Energy: -349.256029 Gnorm: 0.282185 CPU: 1.467 > Cycle: 2 Energy: -349.401652 Gnorm: 0.127130 CPU: 1.476 > Cycle: 3 Energy: -349.432046 Gnorm: 0.065810 CPU: 1.485 2706c2706 < Cycle: 4 Energy: -349.433478 Gnorm: 0.058023 CPU: 1.139 --- > Cycle: 4 Energy: -349.433478 Gnorm: 0.058023 CPU: 1.495 2708c2708 < Cycle: 5 Energy: -349.435293 Gnorm: 0.056720 CPU: 1.145 --- > Cycle: 5 Energy: -349.435293 Gnorm: 0.056720 CPU: 1.505 2710c2710 < Cycle: 6 Energy: -349.436166 Gnorm: 0.047222 CPU: 1.151 --- > Cycle: 6 Energy: -349.436166 Gnorm: 0.047222 CPU: 1.515 2712c2712 < Cycle: 7 Energy: -349.437136 Gnorm: 0.041355 CPU: 1.157 --- > Cycle: 7 Energy: -349.437136 Gnorm: 0.041355 CPU: 1.526 2714c2714 < Cycle: 8 Energy: -349.437854 Gnorm: 0.032188 CPU: 1.163 --- > Cycle: 8 Energy: -349.437854 Gnorm: 0.032188 CPU: 1.536 2716c2716 < Cycle: 9 Energy: -349.438323 Gnorm: 0.030642 CPU: 1.169 --- > Cycle: 9 Energy: -349.438323 Gnorm: 0.030642 CPU: 1.546 2718c2718 < Cycle: 10 Energy: -349.438643 Gnorm: 0.027007 CPU: 1.174 --- > Cycle: 10 Energy: -349.438643 Gnorm: 0.027007 CPU: 1.556 2720c2720 < Cycle: 11 Energy: -349.453621 Gnorm: 0.025937 CPU: 1.183 --- > Cycle: 11 Energy: -349.453621 Gnorm: 0.025937 CPU: 1.570 2722c2722 < Cycle: 12 Energy: -349.456125 Gnorm: 0.020447 CPU: 1.188 --- > Cycle: 12 Energy: -349.456125 Gnorm: 0.020447 CPU: 1.579 2724c2724 < Cycle: 13 Energy: -349.456820 Gnorm: 0.008197 CPU: 1.195 --- > Cycle: 13 Energy: -349.456820 Gnorm: 0.008197 CPU: 1.589 2726c2726 < Cycle: 14 Energy: -349.457053 Gnorm: 0.002986 CPU: 1.201 --- > Cycle: 14 Energy: -349.457053 Gnorm: 0.002986 CPU: 1.601 2728c2728 < Cycle: 15 Energy: -349.457067 Gnorm: 0.000610 CPU: 1.208 --- > Cycle: 15 Energy: -349.457067 Gnorm: 0.000610 CPU: 1.610 2921c2921 < Time to end of optimisation = 1.2154 seconds --- > Time to end of optimisation = 1.6236 seconds 2968c2968 < Cycle: 0 Energy: -349.284489 Gnorm: 0.585712 CPU: 1.219 --- > Cycle: 0 Energy: -349.284489 Gnorm: 0.585712 CPU: 1.629 2970,2973c2970,2973 < Cycle: 1 Energy: -349.500299 Gnorm: 0.333842 CPU: 1.224 < Cycle: 2 Energy: -349.544137 Gnorm: 0.170453 CPU: 1.230 < Cycle: 3 Energy: -349.554930 Gnorm: 0.123764 CPU: 1.236 < Cycle: 4 Energy: -349.561058 Gnorm: 0.097970 CPU: 1.241 --- > Cycle: 1 Energy: -349.500299 Gnorm: 0.333842 CPU: 1.638 > Cycle: 2 Energy: -349.544137 Gnorm: 0.170453 CPU: 1.647 > Cycle: 3 Energy: -349.554930 Gnorm: 0.123764 CPU: 1.656 > Cycle: 4 Energy: -349.561058 Gnorm: 0.097970 CPU: 1.665 2975c2975 < Cycle: 5 Energy: -349.565346 Gnorm: 0.124043 CPU: 1.247 --- > Cycle: 5 Energy: -349.565346 Gnorm: 0.124043 CPU: 1.675 2977c2977 < Cycle: 6 Energy: -349.573055 Gnorm: 0.120169 CPU: 1.253 --- > Cycle: 6 Energy: -349.573055 Gnorm: 0.120169 CPU: 1.684 2979c2979 < Cycle: 7 Energy: -349.577976 Gnorm: 0.098477 CPU: 1.259 --- > Cycle: 7 Energy: -349.577976 Gnorm: 0.098477 CPU: 1.694 2981c2981 < Cycle: 8 Energy: -349.580727 Gnorm: 0.124889 CPU: 1.265 --- > Cycle: 8 Energy: -349.580727 Gnorm: 0.124889 CPU: 1.704 2983c2983 < Cycle: 9 Energy: -349.588386 Gnorm: 0.083511 CPU: 1.271 --- > Cycle: 9 Energy: -349.588386 Gnorm: 0.083511 CPU: 1.714 2985c2985 < Cycle: 10 Energy: -349.589772 Gnorm: 0.089259 CPU: 1.276 --- > Cycle: 10 Energy: -349.589772 Gnorm: 0.089259 CPU: 1.723 2987c2987 < Cycle: 11 Energy: -349.661621 Gnorm: 0.106115 CPU: 1.287 --- > Cycle: 11 Energy: -349.661621 Gnorm: 0.106115 CPU: 1.741 2989c2989 < Cycle: 12 Energy: -349.682478 Gnorm: 0.182739 CPU: 1.293 --- > Cycle: 12 Energy: -349.682478 Gnorm: 0.182739 CPU: 1.750 2991c2991 < Cycle: 13 Energy: -349.710214 Gnorm: 0.184375 CPU: 1.299 --- > Cycle: 13 Energy: -349.710214 Gnorm: 0.184375 CPU: 1.760 2993c2993 < Cycle: 14 Energy: -349.755683 Gnorm: 0.225110 CPU: 1.306 --- > Cycle: 14 Energy: -349.755683 Gnorm: 0.225110 CPU: 1.771 2995c2995 < Cycle: 15 Energy: -349.825274 Gnorm: 0.143872 CPU: 1.312 --- > Cycle: 15 Energy: -349.825274 Gnorm: 0.143872 CPU: 1.781 2997c2997 < Cycle: 16 Energy: -349.842435 Gnorm: 0.146834 CPU: 1.318 --- > Cycle: 16 Energy: -349.842435 Gnorm: 0.146834 CPU: 1.790 2999c2999 < Cycle: 17 Energy: -349.884059 Gnorm: 0.108296 CPU: 1.324 --- > Cycle: 17 Energy: -349.884059 Gnorm: 0.108296 CPU: 1.800 3001c3001 < Cycle: 18 Energy: -349.908475 Gnorm: 0.087510 CPU: 1.331 --- > Cycle: 18 Energy: -349.908475 Gnorm: 0.087510 CPU: 1.812 3003c3003 < Cycle: 19 Energy: -349.915927 Gnorm: 0.041756 CPU: 1.337 --- > Cycle: 19 Energy: -349.915927 Gnorm: 0.041756 CPU: 1.821 3005c3005 < Cycle: 20 Energy: -349.917934 Gnorm: 0.015923 CPU: 1.344 --- > Cycle: 20 Energy: -349.917934 Gnorm: 0.015923 CPU: 1.833 3007c3007 < Cycle: 21 Energy: -349.918189 Gnorm: 0.000061 CPU: 1.352 --- > Cycle: 21 Energy: -349.918189 Gnorm: 0.000061 CPU: 1.846 3020c3020 < Interatomic potentials = 109.56130635 eV --- > Interatomic potentials = 109.56130634 eV 3203c3203 < Time to end of optimisation = 1.3605 seconds --- > Time to end of optimisation = 1.8592 seconds 3206c3206 < Peak dynamic memory used = 0.56 MB --- > Peak dynamic memory used = 0.54 MB 3214,3218c3214,3218 < Calculation of reciprocal space energy and derivatives 0.3627 < Calculation of real space energy and derivatives 0.8066 < Calculation of three-body energy and derivatives 0.0647 < Calculation of matrix inversion 0.0013 < Global summation overhead 0.0011 --- > Calculation of reciprocal space energy and derivatives 0.7160 > Calculation of real space energy and derivatives 0.9203 > Calculation of three-body energy and derivatives 0.0742 > Calculation of matrix inversion 0.0007 > Global summation overhead 0.0009 3220c3220 < Total CPU time 1.3605 --- > Total CPU time 1.8592 3227c3227 < Job Finished at 15:11.54 21st December 2016 --- > Job Finished at 09:00.43 29th July 2013 example12.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 15c15 < Job Started at 15:11.54 21st December 2016 --- > Job Started at 09:00.43 29th July 2013 19c19 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 255c255 < Cycle: 0 Energy: -1542.635818 Gnorm: 4.026051 CPU: 0.015 --- > Cycle: 0 Energy: -1542.635818 Gnorm: 4.026051 CPU: 0.019 257,262c257,262 < Cycle: 1 Energy: -1543.790174 Gnorm: 0.865351 CPU: 0.025 < Cycle: 2 Energy: -1543.801013 Gnorm: 0.712149 CPU: 0.034 < Cycle: 3 Energy: -1543.805071 Gnorm: 0.214961 CPU: 0.045 < Cycle: 4 Energy: -1543.805258 Gnorm: 0.094421 CPU: 0.057 < Cycle: 5 Energy: -1543.805283 Gnorm: 0.022215 CPU: 0.066 < Cycle: 6 Energy: -1543.805284 Gnorm: 0.002212 CPU: 0.075 --- > Cycle: 1 Energy: -1543.790174 Gnorm: 0.865351 CPU: 0.037 > Cycle: 2 Energy: -1543.801013 Gnorm: 0.712149 CPU: 0.052 > Cycle: 3 Energy: -1543.805071 Gnorm: 0.214961 CPU: 0.070 > Cycle: 4 Energy: -1543.805258 Gnorm: 0.094421 CPU: 0.088 > Cycle: 5 Energy: -1543.805283 Gnorm: 0.022215 CPU: 0.103 > Cycle: 6 Energy: -1543.805284 Gnorm: 0.002212 CPU: 0.118 269c269 < Final Gnorm = 0.00014231 --- > Final Gnorm = 0.00014233 274c274 < Interatomic potentials = 420.75621345 eV --- > Interatomic potentials = 420.75621319 eV 276,278c276,278 < Monopole - monopole (real) = -1063.17978948 eV < Monopole - monopole (recip)= -901.56818016 eV < Monopole - monopole (total)= -1964.74796964 eV --- > Monopole - monopole (real) = -1063.17978930 eV > Monopole - monopole (recip)= -901.56818008 eV > Monopole - monopole (total)= -1964.74796938 eV 316c316 < a 9.185514 Angstrom dE/de1(xx) 0.000174 eV/strain --- > a 9.185514 Angstrom dE/de1(xx) 0.000175 eV/strain 342c342 < 1 Si c -0.000231 -0.000529 -0.001969 0.000000 --- > 1 Si c -0.000232 -0.000529 -0.001968 0.000000 344,345c344,345 < 3 O2 c -0.000120 0.000000 0.000000 0.000000 < 4 O3 c 0.000222 0.000000 0.000039 0.000000 --- > 3 O2 c -0.000121 0.000000 0.000000 0.000000 > 4 O3 c 0.000219 0.000000 0.000039 0.000000 347,350c347,350 < 6 O1 s 0.000118 0.000000 0.000000 0.000000 < 7 O2 s 0.000616 0.000000 0.000000 0.000000 < 8 O3 s 0.000468 0.000000 -0.000217 0.000000 < 9 O4 s 0.000503 0.000000 0.000240 0.000000 --- > 6 O1 s 0.000119 0.000000 0.000000 0.000000 > 7 O2 s 0.000618 0.000000 0.000000 0.000000 > 8 O3 s 0.000471 0.000000 -0.000217 0.000000 > 9 O4 s 0.000505 0.000000 0.000240 0.000000 352c352 < Maximum abs 0.000650 0.000529 0.001969 0.000000 --- > Maximum abs 0.000650 0.000529 0.001968 0.000000 440,442c440,442 < x -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 < y 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 < z 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 --- > x 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 > y -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 > z 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 451,453c451,453 < x 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 < y 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 < z 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 --- > x 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 > y -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 > z 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 490c490 < Time to end of optimisation = 0.1225 seconds --- > Time to end of optimisation = 0.2220 seconds 535c535 < Cycle: 0 Energy: -386.399454 Gnorm: 3.533988 CPU: 0.124 --- > Cycle: 0 Energy: -386.399454 Gnorm: 3.533988 CPU: 0.224 537,539c537,539 < Cycle: 1 Energy: -386.461390 Gnorm: 0.261481 CPU: 0.126 < Cycle: 2 Energy: -386.462328 Gnorm: 0.111231 CPU: 0.128 < Cycle: 3 Energy: -386.462851 Gnorm: 0.025946 CPU: 0.130 --- > Cycle: 1 Energy: -386.461390 Gnorm: 0.261481 CPU: 0.228 > Cycle: 2 Energy: -386.462328 Gnorm: 0.111231 CPU: 0.231 > Cycle: 3 Energy: -386.462851 Gnorm: 0.025946 CPU: 0.234 734c734 < Time to end of optimisation = 0.1360 seconds --- > Time to end of optimisation = 0.2457 seconds 737c737 < Peak dynamic memory used = 1.34 MB --- > Peak dynamic memory used = 1.29 MB 745,750c745,750 < Calculation of reciprocal space energy and derivatives 0.0077 < Calculation of reciprocal space energy using symmetry 0.0091 < Calculation of real space energy and derivatives 0.0311 < Calculation of real space energy using symmetry 0.0738 < Calculation of three-body energy and derivatives 0.0024 < Symmetry generation of equivalent positions 0.0016 --- > Calculation of reciprocal space energy and derivatives 0.0141 > Calculation of reciprocal space energy using symmetry 0.0159 > Calculation of real space energy and derivatives 0.0746 > Calculation of real space energy using symmetry 0.1208 > Calculation of three-body energy and derivatives 0.0064 > Symmetry generation of equivalent positions 0.0017 752c752 < Total CPU time 0.1360 --- > Total CPU time 0.2458 756c756 < Job Finished at 15:11.54 21st December 2016 --- > Job Finished at 09:00.43 29th July 2013 example13.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 19c19 < Job Started at 15:11.54 21st December 2016 --- > Job Started at 16:40.54 29th July 2013 23c23 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 178c178 < Cycle: 0 Energy: -314.698119 Gnorm: 19.420558 CPU: 0.010 --- > Cycle: 0 Energy: -314.698119 Gnorm: 19.420558 CPU: 0.013 180,182c180,182 < Cycle: 1 Energy: -315.172727 Gnorm: 0.362449 CPU: 0.020 < Cycle: 2 Energy: -315.173273 Gnorm: 0.057909 CPU: 0.028 < Cycle: 3 Energy: -315.173281 Gnorm: 0.002412 CPU: 0.035 --- > Cycle: 1 Energy: -315.172727 Gnorm: 0.362449 CPU: 0.028 > Cycle: 2 Energy: -315.173273 Gnorm: 0.057909 CPU: 0.040 > Cycle: 3 Energy: -315.173281 Gnorm: 0.002412 CPU: 0.052 189c189 < Final Gnorm = 0.00009271 --- > Final Gnorm = 0.00009270 337,339c337,339 < x 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 < y -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 < z -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 --- > x 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 > y -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 > z -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 349,350c349,350 < y -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 < z -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 --- > y 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 > z 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 387c387 < Time to end of optimisation = 0.0569 seconds --- > Time to end of optimisation = 0.0876 seconds 390c390 < Peak dynamic memory used = 0.60 MB --- > Peak dynamic memory used = 0.59 MB 398,400c398,401 < Calculation of reciprocal space energy using symmetry 0.0001 < Calculation of real space energy and derivatives 0.0129 < Calculation of real space energy using symmetry 0.0386 --- > Calculation of reciprocal space energy and derivatives 0.0015 > Calculation of reciprocal space energy using symmetry 0.0024 > Calculation of real space energy and derivatives 0.0214 > Calculation of real space energy using symmetry 0.0566 403c404 < Total CPU time 0.0569 --- > Total CPU time 0.0876 410c411 < Job Finished at 15:11.54 21st December 2016 --- > Job Finished at 16:40.54 29th July 2013 example14.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 19c19 < Job Started at 15:11.54 21st December 2016 --- > Job Started at 09:00.43 29th July 2013 23c23 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 182c182 < Cycle: 0 Sum sqs: 17.022899 Gnorm: 963.347318 CPU: 0.051 --- > Cycle: 0 Sum sqs: 17.022899 Gnorm: 963.347307 CPU: 0.064 184,186c184,186 < Cycle: 1 Sum sqs: 3.609338 Gnorm: 8.971240 CPU: 0.137 < Cycle: 2 Sum sqs: 3.608067 Gnorm: 1.098803 CPU: 0.244 < Cycle: 3 Sum sqs: 3.608062 Gnorm: 0.978452 CPU: 0.357 --- > Cycle: 1 Sum sqs: 3.609340 Gnorm: 8.977112 CPU: 0.213 > Cycle: 2 Sum sqs: 3.608067 Gnorm: 1.098781 CPU: 0.400 > Cycle: 3 Sum sqs: 3.608062 Gnorm: 0.978362 CPU: 0.592 194c194 < Final gradient norm = 0.978452 --- > Final gradient norm = 0.978362 202c202 < 1 1283.037674 1319.589626 Buckingham A --- > 1 1283.037674 1319.589622 Buckingham A 211c211 < 1 0.978452 Buckingham A --- > 1 0.978362 Buckingham A 282c282 < Total time to end of fitting = 0.3699 seconds --- > Total time to end of fitting = 0.6135 seconds 292c292 < Interatomic potentials = 107.40400906 eV --- > Interatomic potentials = 107.40400874 eV 298c298 < Total lattice energy = -382.97832319 eV --- > Total lattice energy = -382.97832351 eV 300c300 < Total lattice energy = -36951.5538 kJ/(mole unit cells) --- > Total lattice energy = -36951.5539 kJ/(mole unit cells) 303c303 < Peak dynamic memory used = 0.57 MB --- > Peak dynamic memory used = 0.56 MB 311,315c311,315 < Calculation of reciprocal space energy and derivatives 0.0090 < Calculation of reciprocal space energy using symmetry 0.0336 < Calculation of real space energy and derivatives 0.0447 < Calculation of real space energy using symmetry 0.2488 < Calculation of three-body energy and derivatives 0.0171 --- > Calculation of reciprocal space energy and derivatives 0.0148 > Calculation of reciprocal space energy using symmetry 0.0539 > Calculation of real space energy and derivatives 0.0990 > Calculation of real space energy using symmetry 0.3971 > Calculation of three-body energy and derivatives 0.0338 317,319c317,319 < Sum of squares for fitting 0.3090 < Symmetry generation of equivalent positions 0.0011 < Global summation overhead 0.0009 --- > Sum of squares for fitting 0.4921 > Symmetry generation of equivalent positions 0.0019 > Global summation overhead 0.0004 321c321 < Total CPU time 0.3706 --- > Total CPU time 0.6144 328c328 < Job Finished at 15:11.55 21st December 2016 --- > Job Finished at 09:00.44 29th July 2013 example15.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 19c19 < Job Started at 15:12.46 21st December 2016 --- > Job Started at 09:00.44 29th July 2013 23c23 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 3720c3720 < Peak dynamic memory used = 0.65 MB --- > Peak dynamic memory used = 0.62 MB 3728,3735c3728,3730 < Calculation of reciprocal space energy and derivatives 9.6376 < Calculation of real space energy and derivatives 261.5320 < Calculation of matrix inversion 0.0324 < Molecular dynamics - update of geometry 0.5602 < Molecular dynamics - predictor 0.0632 < Molecular dynamics - corrector 0.0499 < Molecular dynamics - velocity correction 0.0522 < Global summation overhead 0.0465 --- > Calculation of reciprocal space energy and derivatives 24.4830 > Calculation of real space energy and derivatives 428.9564 > Global summation overhead 0.0505 3737c3732 < Total CPU time 272.7987 --- > Total CPU time 454.7658 3745c3740 < Job Finished at 15:17.25 21st December 2016 --- > Job Finished at 09:08.19 29th July 2013 example16.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 18c18 < Job Started at 15:17.25 21st December 2016 --- > Job Started at 09:08.19 29th July 2013 22c22 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 1245c1245 < Peak dynamic memory used = 0.53 MB --- > Peak dynamic memory used = 0.51 MB 1253,1262c1253,1257 < Calculation of reciprocal space energy and derivatives 0.5341 < Calculation of real space energy and derivatives 8.1721 < Calculation of three-body energy and derivatives 0.0215 < Calculation of matrix inversion 0.0103 < Symmetry generation of equivalent positions 0.0003 < Molecular dynamics - update of geometry 0.1474 < Molecular dynamics - predictor 0.0075 < Molecular dynamics - corrector 0.0477 < Molecular dynamics - velocity correction 0.0271 < Global summation overhead 0.0039 --- > Calculation of reciprocal space energy and derivatives 1.1724 > Calculation of real space energy and derivatives 13.0422 > Calculation of three-body energy and derivatives 0.0323 > Symmetry generation of equivalent positions 0.0002 > Global summation overhead 0.0081 1264c1259 < Total CPU time 9.0216 --- > Total CPU time 14.3497 1271c1266 < Job Finished at 15:17.34 21st December 2016 --- > Job Finished at 09:08.33 29th July 2013 example17.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 16c16 < Job Started at 15:17.34 21st December 2016 --- > Job Started at 09:08.33 29th July 2013 20c20 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 172c172 < Cycle: 0 Energy: -15.296245 Gnorm: 1.117276 CPU: 2.231 --- > Cycle: 0 Energy: -15.296245 Gnorm: 1.117276 CPU: 3.392 174,175c174,176 < Cycle: 1 Energy: -17.711271 Gnorm: 0.046250 CPU: 2.234 < Cycle: 2 Energy: -17.711271 Gnorm: 0.046250 CPU: 2.235 --- > Cycle: 1 Energy: -17.711271 Gnorm: 0.046250 CPU: 3.394 > Cycle: 2 Energy: -17.711271 Gnorm: 0.046250 CPU: 3.396 > Cycle: 3 Energy: -17.711271 Gnorm: 0.046250 CPU: 3.397 177c178 < Cycle: 3 Energy: -17.712812 Gnorm: 0.000437 CPU: 6.937 --- > Cycle: 4 Energy: -17.712812 Gnorm: 0.000437 CPU: 10.687 225c226 < alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain --- > alpha 90.000000 Degrees dE/de4(yz) -0.000000 eV/strain 244,246c245,247 < 2 Ni c -0.000000 0.000000 0.000000 0.000000 < 3 Ni c 0.000000 -0.000000 0.000000 0.000000 < 4 Ni c 0.000000 0.000000 -0.000000 0.000000 --- > 2 Ni c -0.000000 -0.000000 0.000000 0.000000 > 3 Ni c 0.000000 0.000000 0.000000 0.000000 > 4 Ni c 0.000000 -0.000000 -0.000000 0.000000 258,263c259,264 < 1 230.8326 177.1354 177.1354 -0.0000 -0.0000 0.0000 < 2 177.1354 230.8326 177.1354 -0.0000 -0.0000 0.0000 < 3 177.1354 177.1354 230.8326 -0.0000 -0.0000 -0.0000 < 4 -0.0000 -0.0000 -0.0000 79.6181 0.0000 -0.0000 < 5 -0.0000 -0.0000 -0.0000 0.0000 79.6181 0.0000 < 6 0.0000 0.0000 -0.0000 -0.0000 0.0000 79.6181 --- > 1 230.8326 177.1354 177.1354 -0.0000 0.0000 0.0000 > 2 177.1354 230.8326 177.1354 -0.0000 -0.0000 -0.0000 > 3 177.1354 177.1354 230.8326 0.0000 -0.0000 -0.0000 > 4 -0.0000 -0.0000 0.0000 79.6181 0.0000 0.0000 > 5 0.0000 -0.0000 -0.0000 0.0000 79.6181 0.0000 > 6 0.0000 -0.0000 -0.0000 0.0000 0.0000 79.6181 272,273c273,274 < 1 0.012985 -0.005638 -0.005638 -0.000000 0.000000 -0.000000 < 2 -0.005638 0.012985 -0.005638 0.000000 -0.000000 -0.000000 --- > 1 0.012985 -0.005638 -0.005638 0.000000 -0.000000 -0.000000 > 2 -0.005638 0.012985 -0.005638 0.000000 -0.000000 0.000000 275,277c276,278 < 4 -0.000000 0.000000 -0.000000 0.012560 -0.000000 0.000000 < 5 0.000000 -0.000000 0.000000 -0.000000 0.012560 -0.000000 < 6 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.012560 --- > 4 0.000000 0.000000 -0.000000 0.012560 -0.000000 -0.000000 > 5 -0.000000 -0.000000 0.000000 -0.000000 0.012560 -0.000000 > 6 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.012560 308,310c309,311 < x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 < y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 < z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 --- > x -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 > y -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 > z -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 343a345,346 > K direction for n-a correction at gamma = 1.00000 1.00000 1.00000 > 352c355 < 0.00 0.00 0.00 179.42 179.42 179.42 179.42 179.42 179.42 --- > -0.00 -0.00 0.00 179.42 179.42 179.42 179.42 179.42 179.42 362c365 < Time to end of optimisation = 19.5198 seconds --- > Time to end of optimisation = 29.1346 seconds 365c368 < Peak dynamic memory used = 0.71 MB --- > Peak dynamic memory used = 0.70 MB 373,375c376,378 < Calculation of real space energy and derivatives 0.0075 < Calculation of many-body energy and derivatives 19.5045 < Calculation of phonons 3.1959 --- > Calculation of real space energy and derivatives 0.0094 > Calculation of many-body energy and derivatives 29.1204 > Calculation of phonons 3.8325 377d379 < Calculation of matrix inversion 0.0001 379c381 < Total CPU time 19.5198 --- > Total CPU time 29.1346 386c388 < Job Finished at 15:17.53 21st December 2016 --- > Job Finished at 09:09.02 29th July 2013 example18.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 15c15 < Job Started at 15:17.53 21st December 2016 --- > Job Started at 10:52.51 8th October 2013 19c19 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 264,268c264,268 < Kinetic energy (eV) = 2.390811 2.390040 < Potential energy (eV) = -1310.936866 -1312.492637 < Total energy (eV) = -1308.546055 -1310.102597 < Temperature (K) = 293.589177 293.494588 < Pressure (GPa) = 0.928715 0.742561 --- > Kinetic energy (eV) = 3.949797 3.169534 > Potential energy (eV) = -1200.026803 -1257.037606 > Total energy (eV) = -1196.077006 -1253.868072 > Temperature (K) = 485.031153 389.215575 > Pressure (GPa) = 32.852013 16.704210 271,275c271,275 < Kinetic energy (eV) = 2.313137 2.364406 < Potential energy (eV) = -1311.886265 -1312.290513 < Total energy (eV) = -1309.573129 -1309.926107 < Temperature (K) = 284.050913 290.346696 < Pressure (GPa) = 1.907708 1.130944 --- > Kinetic energy (eV) = 2.744886 3.027985 > Potential energy (eV) = -1317.406120 -1277.160444 > Total energy (eV) = -1314.661233 -1274.132459 > Temperature (K) = 337.069329 371.833493 > Pressure (GPa) = 5.089354 12.832591 278,956c278,282 < Kinetic energy (eV) = 2.424503 2.379430 < Potential energy (eV) = -1309.250773 -1311.530578 < Total energy (eV) = -1306.826270 -1309.151148 < Temperature (K) = 297.726596 292.191671 < Pressure (GPa) = 2.799007 1.547959 < ** Time : 0.02500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.377080 2.378960 < Potential energy (eV) = -1308.454414 -1310.915346 < Total energy (eV) = -1306.077334 -1308.536385 < Temperature (K) = 291.903057 292.133948 < Pressure (GPa) = 3.181837 1.874735 < ** Time : 0.03000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.464520 2.393220 < Potential energy (eV) = -1309.204185 -1310.630152 < Total energy (eV) = -1306.739664 -1308.236932 < Temperature (K) = 302.640656 293.885066 < Pressure (GPa) = 3.161736 2.089235 < ** Time : 0.03500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.432162 2.398783 < Potential energy (eV) = -1308.456132 -1310.319578 < Total energy (eV) = -1306.023971 -1307.920795 < Temperature (K) = 298.667023 294.568203 < Pressure (GPa) = 2.799131 2.190649 < ** Time : 0.04000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.493159 2.410580 < Potential energy (eV) = -1308.611834 -1310.106110 < Total energy (eV) = -1306.118675 -1307.695530 < Temperature (K) = 306.157471 296.016861 < Pressure (GPa) = 2.323606 2.207269 < ** Time : 0.04500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.490800 2.419494 < Potential energy (eV) = -1309.927823 -1310.086300 < Total energy (eV) = -1307.437023 -1307.666807 < Temperature (K) = 305.867781 297.111408 < Pressure (GPa) = 2.180107 2.204251 < ** Time : 0.05000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.491800 2.426724 < Potential energy (eV) = -1310.912360 -1310.168906 < Total energy (eV) = -1308.420559 -1307.742182 < Temperature (K) = 305.990612 297.999328 < Pressure (GPa) = 1.976067 2.181432 < ** Time : 0.05500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.480912 2.431650 < Potential energy (eV) = -1311.526466 -1310.292321 < Total energy (eV) = -1309.045554 -1307.860670 < Temperature (K) = 304.653521 298.604255 < Pressure (GPa) = 1.821516 2.148713 < ** Time : 0.06000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.478341 2.435541 < Potential energy (eV) = -1312.044288 -1310.438318 < Total energy (eV) = -1309.565947 -1308.002777 < Temperature (K) = 304.337853 299.082055 < Pressure (GPa) = 1.609557 2.103783 < ** Time : 0.06500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.493268 2.439982 < Potential energy (eV) = -1312.051031 -1310.562373 < Total energy (eV) = -1309.557763 -1308.122391 < Temperature (K) = 306.170842 299.627346 < Pressure (GPa) = 1.264413 2.039216 < ** Time : 0.07000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.447430 2.440514 < Potential energy (eV) = -1312.768523 -1310.719955 < Total energy (eV) = -1310.321093 -1308.279441 < Temperature (K) = 300.541969 299.692676 < Pressure (GPa) = 1.179710 1.977823 < ** Time : 0.07500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.430786 2.439865 < Potential energy (eV) = -1312.737157 -1310.854435 < Total energy (eV) = -1310.306371 -1308.414570 < Temperature (K) = 298.498131 299.613040 < Pressure (GPa) = 1.180163 1.924645 < ** Time : 0.08000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.423714 2.438856 < Potential energy (eV) = -1311.699313 -1310.907240 < Total energy (eV) = -1309.275599 -1308.468384 < Temperature (K) = 297.629716 299.489082 < Pressure (GPa) = 1.277122 1.884175 < ** Time : 0.08500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.367149 2.434638 < Potential energy (eV) = -1306.273654 -1310.634676 < Total energy (eV) = -1303.906505 -1308.200038 < Temperature (K) = 290.683607 298.971113 < Pressure (GPa) = 0.806768 1.820798 < ** Time : 0.09000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.418749 2.433755 < Potential energy (eV) = -1311.854405 -1310.702439 < Total energy (eV) = -1309.435656 -1308.268684 < Temperature (K) = 297.019977 298.862717 < Pressure (GPa) = 1.936777 1.827242 < ** Time : 0.09500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.418781 2.432967 < Potential energy (eV) = -1310.991494 -1310.717652 < Total energy (eV) = -1308.572714 -1308.284685 < Temperature (K) = 297.023866 298.765935 < Pressure (GPa) = 1.961271 1.834296 < ** Time : 0.10000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.425416 2.432589 < Potential energy (eV) = -1311.516953 -1310.757617 < Total energy (eV) = -1309.091537 -1308.325028 < Temperature (K) = 297.838706 298.719574 < Pressure (GPa) = 2.166099 1.850886 < ** Time : 0.10500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.547139 2.438044 < Potential energy (eV) = -1309.407173 -1310.693310 < Total energy (eV) = -1306.860034 -1308.255266 < Temperature (K) = 312.786108 299.389409 < Pressure (GPa) = 2.010360 1.858480 < ** Time : 0.11000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.478574 2.439886 < Potential energy (eV) = -1310.991170 -1310.706849 < Total energy (eV) = -1308.512596 -1308.266963 < Temperature (K) = 304.366458 299.615638 < Pressure (GPa) = 1.831828 1.857268 < ** Time : 0.11500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.457025 2.440632 < Potential energy (eV) = -1311.098822 -1310.723892 < Total energy (eV) = -1308.641797 -1308.283260 < Temperature (K) = 301.720240 299.707143 < Pressure (GPa) = 1.724330 1.851488 < ** Time : 0.12000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.424979 2.439979 < Potential energy (eV) = -1311.502022 -1310.756314 < Total energy (eV) = -1309.077043 -1308.316334 < Temperature (K) = 297.784987 299.627053 < Pressure (GPa) = 1.795992 1.849176 < ** Time : 0.12500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.426653 2.439446 < Potential energy (eV) = -1308.465732 -1310.664691 < Total energy (eV) = -1306.039079 -1308.225244 < Temperature (K) = 297.990561 299.561593 < Pressure (GPa) = 1.645709 1.841037 < ** Time : 0.13000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.421840 2.438769 < Potential energy (eV) = -1310.943652 -1310.675420 < Total energy (eV) = -1308.521812 -1308.236651 < Temperature (K) = 297.399582 299.478439 < Pressure (GPa) = 2.035428 1.848514 < ** Time : 0.13500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.417276 2.437973 < Potential energy (eV) = -1309.831969 -1310.644181 < Total energy (eV) = -1307.414694 -1308.206208 < Temperature (K) = 296.839039 299.380683 < Pressure (GPa) = 1.876905 1.849566 < ** Time : 0.14000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.532860 2.441362 < Potential energy (eV) = -1308.758589 -1310.576838 < Total energy (eV) = -1306.225728 -1308.135476 < Temperature (K) = 311.032741 299.796828 < Pressure (GPa) = 1.791446 1.847490 < ** Time : 0.14500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.464579 2.442163 < Potential energy (eV) = -1311.393917 -1310.605014 < Total energy (eV) = -1308.929338 -1308.162851 < Temperature (K) = 302.647905 299.895141 < Pressure (GPa) = 1.694698 1.842221 < ** Time : 0.15000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.438840 2.442052 < Potential energy (eV) = -1307.676494 -1310.507396 < Total energy (eV) = -1305.237655 -1308.065344 < Temperature (K) = 299.487102 299.881540 < Pressure (GPa) = 1.201850 1.820875 < ** Time : 0.15500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.461086 2.442666 < Potential energy (eV) = -1312.173850 -1310.561153 < Total energy (eV) = -1309.712764 -1308.118487 < Temperature (K) = 302.218907 299.956939 < Pressure (GPa) = 1.722453 1.817701 < ** Time : 0.16000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.419908 2.441955 < Potential energy (eV) = -1311.894079 -1310.602807 < Total energy (eV) = -1309.474171 -1308.160852 < Temperature (K) = 297.162317 299.869607 < Pressure (GPa) = 1.702690 1.814106 < ** Time : 0.16500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.449760 2.442191 < Potential energy (eV) = -1306.832666 -1310.488560 < Total energy (eV) = -1304.382906 -1308.046369 < Temperature (K) = 300.828076 299.898651 < Pressure (GPa) = 1.378094 1.800894 < ** Time : 0.17000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.455470 2.442582 < Potential energy (eV) = -1306.371110 -1310.367459 < Total energy (eV) = -1303.915639 -1307.924877 < Temperature (K) = 301.529337 299.946613 < Pressure (GPa) = 1.379915 1.788512 < ** Time : 0.17500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.491830 2.443989 < Potential energy (eV) = -1309.333492 -1310.337917 < Total energy (eV) = -1306.841662 -1307.893928 < Temperature (K) = 305.994231 300.119402 < Pressure (GPa) = 1.850710 1.790289 < ** Time : 0.18000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.239266 2.438302 < Potential energy (eV) = -1302.923466 -1310.131960 < Total energy (eV) = -1300.684200 -1307.693658 < Temperature (K) = 274.979669 299.421076 < Pressure (GPa) = 1.332150 1.777563 < ** Time : 0.18500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.402488 2.437334 < Potential energy (eV) = -1310.661638 -1310.146275 < Total energy (eV) = -1308.259150 -1307.708941 < Temperature (K) = 295.023185 299.302214 < Pressure (GPa) = 2.406598 1.794564 < ** Time : 0.19000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.530530 2.439787 < Potential energy (eV) = -1286.352974 -1309.520136 < Total energy (eV) = -1283.822444 -1307.080349 < Temperature (K) = 310.746548 299.603381 < Pressure (GPa) = 0.564843 1.762203 < ** Time : 0.19500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.480104 2.440820 < Potential energy (eV) = -1309.944673 -1309.531021 < Total energy (eV) = -1307.464568 -1307.090201 < Temperature (K) = 304.554337 299.730328 < Pressure (GPa) = 2.445306 1.779718 < ** Time : 0.20000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.480736 2.441818 < Potential energy (eV) = -1310.636917 -1309.558669 < Total energy (eV) = -1308.156181 -1307.116850 < Temperature (K) = 304.631914 299.852868 < Pressure (GPa) = 2.194536 1.790089 < ** Time : 0.20500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.429713 2.441523 < Potential energy (eV) = -1310.406791 -1309.579355 < Total energy (eV) = -1307.977078 -1307.137832 < Temperature (K) = 298.366364 299.816612 < Pressure (GPa) = 1.995112 1.795089 < ** Time : 0.21000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.457497 2.441903 < Potential energy (eV) = -1311.429695 -1309.623410 < Total energy (eV) = -1308.972198 -1307.181507 < Temperature (K) = 301.778223 299.863317 < Pressure (GPa) = 1.895198 1.797473 < ** Time : 0.21500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.446769 2.442017 < Potential energy (eV) = -1309.784629 -1309.627160 < Total energy (eV) = -1307.337860 -1307.185143 < Temperature (K) = 300.460821 299.877212 < Pressure (GPa) = 1.714936 1.795554 < ** Time : 0.22000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.842715 2.451123 < Potential energy (eV) = -1293.312558 -1309.256373 < Total energy (eV) = -1290.469843 -1306.805250 < Temperature (K) = 349.082637 300.995517 < Pressure (GPa) = 1.380946 1.786131 < ** Time : 0.22500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.493091 2.452056 < Potential energy (eV) = -1310.058982 -1309.274209 < Total energy (eV) = -1307.565891 -1306.822153 < Temperature (K) = 306.149059 301.110040 < Pressure (GPa) = 1.780008 1.785995 < ** Time : 0.23000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.448042 2.451969 < Potential energy (eV) = -1310.720750 -1309.305656 < Total energy (eV) = -1308.272709 -1306.853687 < Temperature (K) = 300.617090 301.099324 < Pressure (GPa) = 1.998342 1.790611 < ** Time : 0.23500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.507594 2.453152 < Potential energy (eV) = -1303.597629 -1309.184208 < Total energy (eV) = -1301.090035 -1306.731056 < Temperature (K) = 307.930063 301.244659 < Pressure (GPa) = 2.938147 1.815027 < ** Time : 0.24000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.432696 2.452726 < Potential energy (eV) = -1310.970154 -1309.221415 < Total energy (eV) = -1308.537458 -1306.768689 < Temperature (K) = 298.732676 301.192326 < Pressure (GPa) = 2.049758 1.819917 < ** Time : 0.24500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.437564 2.452417 < Potential energy (eV) = -1311.372874 -1309.265323 < Total energy (eV) = -1308.935310 -1306.812906 < Temperature (K) = 299.330440 301.154328 < Pressure (GPa) = 2.180693 1.827280 < ** Time : 0.25000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.444159 2.452251 < Potential energy (eV) = -1311.507937 -1309.310175 < Total energy (eV) = -1309.063778 -1306.857924 < Temperature (K) = 300.140245 301.134047 < Pressure (GPa) = 2.107474 1.832883 < ** Time : 0.25500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.453396 2.452274 < Potential energy (eV) = -1311.643692 -1309.355930 < Total energy (eV) = -1309.190296 -1306.903656 < Temperature (K) = 301.274583 301.136802 < Pressure (GPa) = 1.991540 1.835994 < ** Time : 0.26000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.464510 2.452509 < Potential energy (eV) = -1311.793007 -1309.402797 < Total energy (eV) = -1309.328497 -1306.950288 < Temperature (K) = 302.639367 301.165698 < Pressure (GPa) = 1.866274 1.836577 < ** Time : 0.26500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.586125 2.455030 < Potential energy (eV) = -1304.156480 -1309.303810 < Total energy (eV) = -1301.570355 -1306.848780 < Temperature (K) = 317.573613 301.475281 < Pressure (GPa) = 1.545884 1.831092 < ** Time : 0.27000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.466965 2.455251 < Potential energy (eV) = -1310.223213 -1309.320836 < Total energy (eV) = -1307.756248 -1306.865585 < Temperature (K) = 302.940886 301.502422 < Pressure (GPa) = 1.911416 1.832579 < ** Time : 0.27500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.383485 2.453946 < Potential energy (eV) = -1310.182794 -1309.336508 < Total energy (eV) = -1307.799309 -1306.882561 < Temperature (K) = 292.689611 301.342189 < Pressure (GPa) = 1.611196 1.828554 < ** Time : 0.28000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.459498 2.454046 < Potential energy (eV) = -1304.660372 -1309.253006 < Total energy (eV) = -1302.200874 -1306.798960 < Temperature (K) = 302.023877 301.354362 < Pressure (GPa) = 1.879904 1.829471 < ** Time : 0.28500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.379168 2.452732 < Potential energy (eV) = -1310.865394 -1309.281293 < Total energy (eV) = -1308.486227 -1306.828561 < Temperature (K) = 292.159426 301.193047 < Pressure (GPa) = 1.929192 1.831221 < ** Time : 0.29000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.463920 2.452925 < Potential energy (eV) = -1309.564819 -1309.286181 < Total energy (eV) = -1307.100899 -1306.833257 < Temperature (K) = 302.566939 301.216735 < Pressure (GPa) = 2.161525 1.836916 < ** Time : 0.29500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.477894 2.453348 < Potential energy (eV) = -1310.482651 -1309.306461 < Total energy (eV) = -1308.004757 -1306.853113 < Temperature (K) = 304.282929 301.268705 < Pressure (GPa) = 2.275000 1.844341 < ** Time : 0.30000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.489680 2.453954 < Potential energy (eV) = -1309.947655 -1309.317147 < Total energy (eV) = -1307.457975 -1306.863194 < Temperature (K) = 305.730184 301.343063 < Pressure (GPa) = 1.986154 1.846704 < ** Time : 0.30500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.489529 2.454537 < Potential energy (eV) = -1310.737091 -1309.340425 < Total energy (eV) = -1308.247562 -1306.885888 < Temperature (K) = 305.711717 301.414680 < Pressure (GPa) = 2.058341 1.850174 < ** Time : 0.31000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.444238 2.454371 < Potential energy (eV) = -1311.840052 -1309.380741 < Total energy (eV) = -1309.395814 -1306.926371 < Temperature (K) = 300.149992 301.394282 < Pressure (GPa) = 1.821821 1.849716 < ** Time : 0.31500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.439265 2.454131 < Potential energy (eV) = -1311.759850 -1309.418505 < Total energy (eV) = -1309.320585 -1306.964374 < Temperature (K) = 299.539335 301.364838 < Pressure (GPa) = 1.726364 1.847758 < ** Time : 0.32000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.432596 2.453794 < Potential energy (eV) = -1311.861804 -1309.456682 < Total energy (eV) = -1309.429208 -1307.002887 < Temperature (K) = 298.720406 301.323519 < Pressure (GPa) = 1.646671 1.844616 < ** Time : 0.32500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.453980 2.453797 < Potential energy (eV) = -1311.189564 -1309.483341 < Total energy (eV) = -1308.735584 -1307.029544 < Temperature (K) = 301.346311 301.323869 < Pressure (GPa) = 1.665680 1.841864 < ** Time : 0.33000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.439220 2.453576 < Potential energy (eV) = -1312.009844 -1309.521622 < Total energy (eV) = -1309.570624 -1307.068045 < Temperature (K) = 299.533838 301.296748 < Pressure (GPa) = 1.728260 1.840142 < ** Time : 0.33500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.462190 2.453705 < Potential energy (eV) = -1303.703932 -1309.434791 < Total energy (eV) = -1301.241742 -1306.981086 < Temperature (K) = 302.354521 301.312535 < Pressure (GPa) = 1.508341 1.835190 < ** Time : 0.34000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.412423 2.453098 < Potential energy (eV) = -1311.103110 -1309.459325 < Total energy (eV) = -1308.690687 -1307.006227 < Temperature (K) = 296.243140 301.237985 < Pressure (GPa) = 1.836485 1.835209 < ** Time : 0.34500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.436869 2.452863 < Potential energy (eV) = -1309.255825 -1309.456375 < Total energy (eV) = -1306.818956 -1307.003513 < Temperature (K) = 299.245108 301.209103 < Pressure (GPa) = 1.449684 1.829622 < ** Time : 0.35000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.477550 2.453215 < Potential energy (eV) = -1311.352748 -1309.483466 < Total energy (eV) = -1308.875198 -1307.030251 < Temperature (K) = 304.240725 301.252412 < Pressure (GPa) = 1.826495 1.829577 < ** Time : 0.35500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.434099 2.452946 < Potential energy (eV) = -1311.943838 -1309.518120 < Total energy (eV) = -1309.509740 -1307.065173 < Temperature (K) = 298.904893 301.219348 < Pressure (GPa) = 1.747350 1.828419 < ** Time : 0.36000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.437444 2.452731 < Potential energy (eV) = -1311.463283 -1309.545136 < Total energy (eV) = -1309.025839 -1307.092405 < Temperature (K) = 299.315663 301.192908 < Pressure (GPa) = 1.927334 1.829793 < ** Time : 0.36500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.442728 2.452594 < Potential energy (eV) = -1311.256696 -1309.568582 < Total energy (eV) = -1308.813968 -1307.115988 < Temperature (K) = 299.964560 301.176082 < Pressure (GPa) = 2.105854 1.833574 < ** Time : 0.37000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.442736 2.452461 < Potential energy (eV) = -1311.003908 -1309.587978 < Total energy (eV) = -1308.561172 -1307.135517 < Temperature (K) = 299.965514 301.159723 < Pressure (GPa) = 2.236226 1.839016 < ** Time : 0.37500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.460825 2.452572 < Potential energy (eV) = -1309.941719 -1309.592695 < Total energy (eV) = -1307.480894 -1307.140122 < Temperature (K) = 302.186861 301.173418 < Pressure (GPa) = 2.017957 1.841402 < ** Time : 0.38000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.458260 2.452647 < Potential energy (eV) = -1311.482263 -1309.617557 < Total energy (eV) = -1309.024004 -1307.164910 < Temperature (K) = 301.871854 301.182608 < Pressure (GPa) = 2.023136 1.843793 < ** Time : 0.38500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.437566 2.452451 < Potential energy (eV) = -1311.016734 -1309.635728 < Total energy (eV) = -1308.579168 -1307.183277 < Temperature (K) = 299.330637 301.158556 < Pressure (GPa) = 1.802788 1.843260 < ** Time : 0.39000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.462493 2.452580 < Potential energy (eV) = -1311.171201 -1309.655414 < Total energy (eV) = -1308.708708 -1307.202834 < Temperature (K) = 302.391685 301.174366 < Pressure (GPa) = 1.712745 1.841587 < ** Time : 0.39500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.460965 2.452686 < Potential energy (eV) = -1312.068189 -1309.685955 < Total energy (eV) = -1309.607223 -1307.233269 < Temperature (K) = 302.204066 301.187400 < Pressure (GPa) = 1.669533 1.839409 < ** Time : 0.40000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.521913 2.453551 < Potential energy (eV) = -1306.272555 -1309.643288 < Total energy (eV) = -1303.750642 -1307.189737 < Temperature (K) = 309.688358 301.293662 < Pressure (GPa) = 1.572370 1.836071 < ** Time : 0.40500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.397417 2.452858 < Potential energy (eV) = -1300.760706 -1309.533626 < Total energy (eV) = -1298.363288 -1307.080768 < Temperature (K) = 294.400462 301.208560 < Pressure (GPa) = 0.920047 1.824762 < ** Time : 0.41000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.427031 2.452543 < Potential energy (eV) = -1311.767657 -1309.560871 < Total energy (eV) = -1309.340626 -1307.108327 < Temperature (K) = 298.037004 301.169883 < Pressure (GPa) = 1.882885 1.825471 < ** Time : 0.41500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.432518 2.452302 < Potential energy (eV) = -1311.826862 -1309.588172 < Total energy (eV) = -1309.394344 -1307.135870 < Temperature (K) = 298.710779 301.140255 < Pressure (GPa) = 2.038568 1.828038 < ** Time : 0.42000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.427074 2.452002 < Potential energy (eV) = -1311.643718 -1309.612643 < Total energy (eV) = -1309.216644 -1307.160641 < Temperature (K) = 298.042246 301.103374 < Pressure (GPa) = 2.155869 1.831941 < ** Time : 0.42500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.421880 2.451647 < Potential energy (eV) = -1311.552880 -1309.635469 < Total energy (eV) = -1309.131000 -1307.183822 < Temperature (K) = 297.404439 301.059857 < Pressure (GPa) = 2.176376 1.835993 < ** Time : 0.43000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.438824 2.451498 < Potential energy (eV) = -1311.553111 -1309.657767 < Total energy (eV) = -1309.114287 -1307.206269 < Temperature (K) = 299.485142 301.041547 < Pressure (GPa) = 2.187393 1.840079 < ** Time : 0.43500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.599426 2.453199 < Potential energy (eV) = -1295.062304 -1309.490003 < Total energy (eV) = -1292.462878 -1307.036805 < Temperature (K) = 319.206943 301.250344 < Pressure (GPa) = 1.270004 1.833527 < ** Time : 0.44000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.441675 2.453068 < Potential energy (eV) = -1310.838002 -1309.505321 < Total energy (eV) = -1308.396326 -1307.052254 < Temperature (K) = 299.835314 301.234264 < Pressure (GPa) = 2.057092 1.836067 < ** Time : 0.44500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.424175 2.452743 < Potential energy (eV) = -1311.164816 -1309.523967 < Total energy (eV) = -1308.740641 -1307.071224 < Temperature (K) = 297.686303 301.194400 < Pressure (GPa) = 2.008613 1.838006 < ** Time : 0.45000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.445419 2.452662 < Potential energy (eV) = -1311.571420 -1309.546717 < Total energy (eV) = -1309.126001 -1307.094055 < Temperature (K) = 300.295014 301.184406 < Pressure (GPa) = 1.848274 1.838120 < ** Time : 0.45500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.438561 2.452507 < Potential energy (eV) = -1311.004970 -1309.562742 < Total energy (eV) = -1308.566409 -1307.110235 < Temperature (K) = 299.452913 301.165379 < Pressure (GPa) = 1.832721 1.838061 < ** Time : 0.46000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.451756 2.452498 < Potential energy (eV) = -1312.026352 -1309.589520 < Total energy (eV) = -1309.574596 -1307.137021 < Temperature (K) = 301.073148 301.164377 < Pressure (GPa) = 1.712035 1.836691 < ** Time : 0.46500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.435125 2.452312 < Potential energy (eV) = -1312.074848 -1309.616244 < Total energy (eV) = -1309.639723 -1307.163932 < Temperature (K) = 299.030956 301.141437 < Pressure (GPa) = 1.726695 1.835508 < ** Time : 0.47000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.424493 2.452016 < Potential energy (eV) = -1311.788280 -1309.639351 < Total energy (eV) = -1309.363787 -1307.187335 < Temperature (K) = 297.725342 301.105095 < Pressure (GPa) = 1.800746 1.835138 < ** Time : 0.47500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.408913 2.451562 < Potential energy (eV) = -1310.354680 -1309.646880 < Total energy (eV) = -1307.945766 -1307.195318 < Temperature (K) = 295.812159 301.049380 < Pressure (GPa) = 1.746548 1.834206 < ** Time : 0.48000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.422085 2.451255 < Potential energy (eV) = -1310.527451 -1309.656053 < Total energy (eV) = -1308.105366 -1307.204798 < Temperature (K) = 297.429623 301.011674 < Pressure (GPa) = 2.024183 1.836185 < ** Time : 0.48500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.491865 2.451674 < Potential energy (eV) = -1310.343145 -1309.663136 < Total energy (eV) = -1307.851280 -1307.211463 < Temperature (K) = 305.998537 301.063085 < Pressure (GPa) = 2.046347 1.838351 < ** Time : 0.49000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.480573 2.451968 < Potential energy (eV) = -1310.839869 -1309.675144 < Total energy (eV) = -1308.359296 -1307.223175 < Temperature (K) = 304.611846 301.099297 < Pressure (GPa) = 1.765904 1.837612 < ** Time : 0.49500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.472337 2.452174 < Potential energy (eV) = -1311.037096 -1309.688901 < Total energy (eV) = -1308.564759 -1307.236727 < Temperature (K) = 303.600563 301.124562 < Pressure (GPa) = 1.902472 1.838267 < ** Time : 0.50000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.447530 2.452128 < Potential energy (eV) = -1311.992778 -1309.711940 < Total energy (eV) = -1309.545247 -1307.259812 < Temperature (K) = 300.554301 301.118860 < Pressure (GPa) = 1.777329 1.837658 < < Average number of iterations to optimise shell positions : 3.99 --- > Kinetic energy (eV) = 2.374034 2.864497 > Potential energy (eV) = -1310.680248 -1285.540395 > Total energy (eV) = -1308.306214 -1282.675898 > Temperature (K) = 291.528999 351.757370 > Pressure (GPa) = 1.911910 10.102421 958d283 < Molecular dynamics production : 960,1659c285,287 < ** Time : 0.00500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.491743 2.491743 < Potential energy (eV) = -1311.849676 -1311.849676 < Total energy (eV) = -1309.357933 -1309.357933 < Temperature (K) = 305.983538 305.983538 < Pressure (GPa) = 1.661748 1.661748 < ** Time : 0.01000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.316670 2.404206 < Potential energy (eV) = -1310.389322 -1311.119499 < Total energy (eV) = -1308.072652 -1308.715293 < Temperature (K) = 284.484790 295.234164 < Pressure (GPa) = 1.559132 1.610440 < ** Time : 0.01500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.465008 2.424473 < Potential energy (eV) = -1311.581329 -1311.273442 < Total energy (eV) = -1309.116322 -1308.848969 < Temperature (K) = 302.700490 297.722939 < Pressure (GPa) = 1.963606 1.728162 < ** Time : 0.02000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.144727 2.354537 < Potential energy (eV) = -1308.734496 -1310.638706 < Total energy (eV) = -1306.589769 -1308.284169 < Temperature (K) = 263.370367 289.134796 < Pressure (GPa) = 2.225066 1.852388 < ** Time : 0.02500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.054277 2.494485 < Potential energy (eV) = -1310.773658 -1310.665696 < Total energy (eV) = -1307.719381 -1308.171211 < Temperature (K) = 375.062204 306.320278 < Pressure (GPa) = 2.316507 1.945212 < ** Time : 0.03000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.199883 2.445385 < Potential energy (eV) = -1310.103276 -1310.571959 < Total energy (eV) = -1307.903393 -1308.126575 < Temperature (K) = 270.143481 300.290812 < Pressure (GPa) = 2.081629 1.967948 < ** Time : 0.03500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.538918 2.458747 < Potential energy (eV) = -1311.101292 -1310.647578 < Total energy (eV) = -1308.562375 -1308.188832 < Temperature (K) = 311.776581 301.931636 < Pressure (GPa) = 2.273841 2.011647 < ** Time : 0.04000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.417633 2.453607 < Potential energy (eV) = -1311.773303 -1310.788294 < Total energy (eV) = -1309.355670 -1308.334687 < Temperature (K) = 296.882983 301.300554 < Pressure (GPa) = 2.047920 2.016181 < ** Time : 0.04500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.267473 2.432926 < Potential energy (eV) = -1312.025635 -1310.925776 < Total energy (eV) = -1309.758162 -1308.492851 < Temperature (K) = 278.443476 298.760879 < Pressure (GPa) = 1.802908 1.992484 < ** Time : 0.05000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.540290 2.443662 < Potential energy (eV) = -1311.516089 -1310.984808 < Total energy (eV) = -1308.975800 -1308.541145 < Temperature (K) = 311.945073 300.079298 < Pressure (GPa) = 1.650113 1.958247 < ** Time : 0.05500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.441847 2.443497 < Potential energy (eV) = -1311.985896 -1311.075816 < Total energy (eV) = -1309.544049 -1308.632319 < Temperature (K) = 299.856394 300.059034 < Pressure (GPa) = 1.781286 1.942159 < ** Time : 0.06000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.260785 2.428271 < Potential energy (eV) = -1311.048102 -1311.073506 < Total energy (eV) = -1308.787317 -1308.645235 < Temperature (K) = 277.622168 298.189295 < Pressure (GPa) = 1.890345 1.937842 < ** Time : 0.06500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.855999 2.461173 < Potential energy (eV) = -1311.861701 -1311.134137 < Total energy (eV) = -1309.005701 -1308.672963 < Temperature (K) = 350.713892 302.229649 < Pressure (GPa) = 2.081503 1.948892 < ** Time : 0.07000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.157403 2.439475 < Potential energy (eV) = -1311.570095 -1311.165277 < Total energy (eV) = -1309.412692 -1308.725801 < Temperature (K) = 264.926919 299.565168 < Pressure (GPa) = 1.917065 1.946619 < ** Time : 0.07500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.520656 2.444888 < Potential energy (eV) = -1311.203857 -1311.167849 < Total energy (eV) = -1308.683201 -1308.722961 < Temperature (K) = 309.534067 300.229761 < Pressure (GPa) = 1.873115 1.941719 < ** Time : 0.08000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.520093 2.449588 < Potential energy (eV) = -1311.973174 -1311.218181 < Total energy (eV) = -1309.453082 -1308.768594 < Temperature (K) = 309.464888 300.806957 < Pressure (GPa) = 1.808967 1.933422 < ** Time : 0.08500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.015035 2.424026 < Potential energy (eV) = -1311.680790 -1311.245394 < Total energy (eV) = -1309.665755 -1308.821368 < Temperature (K) = 247.444308 297.667978 < Pressure (GPa) = 1.603910 1.914039 < ** Time : 0.09000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.716530 2.440276 < Potential energy (eV) = -1311.016733 -1311.232690 < Total energy (eV) = -1308.300203 -1308.792414 < Temperature (K) = 333.587148 299.663487 < Pressure (GPa) = 1.577802 1.895359 < ** Time : 0.09500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.338663 2.434928 < Potential energy (eV) = -1312.101847 -1311.278435 < Total energy (eV) = -1309.763184 -1308.843507 < Temperature (K) = 287.185498 299.006751 < Pressure (GPa) = 1.735849 1.886964 < ** Time : 0.10000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.402721 2.433318 < Potential energy (eV) = -1306.975022 -1311.063265 < Total energy (eV) = -1304.572301 -1308.629947 < Temperature (K) = 295.051696 298.808998 < Pressure (GPa) = 1.452928 1.865262 < ** Time : 0.10500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.516521 2.437280 < Potential energy (eV) = -1311.868489 -1311.101609 < Total energy (eV) = -1309.351968 -1308.664329 < Temperature (K) = 309.026311 299.295537 < Pressure (GPa) = 2.054014 1.874250 < ** Time : 0.11000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.165625 2.424932 < Potential energy (eV) = -1311.798471 -1311.133284 < Total energy (eV) = -1309.632846 -1308.708353 < Temperature (K) = 265.936546 297.779219 < Pressure (GPa) = 2.008683 1.880361 < ** Time : 0.11500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.650047 2.434719 < Potential energy (eV) = -1303.549595 -1310.803559 < Total energy (eV) = -1300.899547 -1308.368839 < Temperature (K) = 325.423149 298.981129 < Pressure (GPa) = 1.241119 1.852568 < ** Time : 0.12000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.424773 2.434305 < Potential energy (eV) = -1311.777080 -1310.844122 < Total energy (eV) = -1309.352308 -1308.409817 < Temperature (K) = 297.759698 298.930236 < Pressure (GPa) = 1.903208 1.854678 < ** Time : 0.12500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.072913 2.419849 < Potential energy (eV) = -1311.402927 -1310.866474 < Total energy (eV) = -1309.330014 -1308.446625 < Temperature (K) = 254.551609 297.155091 < Pressure (GPa) = 1.792865 1.852205 < ** Time : 0.13000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.054728 2.444268 < Potential energy (eV) = -1302.142223 -1310.530926 < Total energy (eV) = -1299.087495 -1308.086658 < Temperature (K) = 375.117595 300.153649 < Pressure (GPa) = 1.321150 1.831780 < ** Time : 0.13500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.878764 2.423323 < Potential energy (eV) = -1311.737117 -1310.575600 < Total energy (eV) = -1309.858353 -1308.152277 < Temperature (K) = 230.710386 297.581676 < Pressure (GPa) = 1.913850 1.834819 < ** Time : 0.14000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.636918 2.430952 < Potential energy (eV) = -1307.492763 -1310.465499 < Total energy (eV) = -1304.855845 -1308.034547 < Temperature (K) = 323.810952 298.518436 < Pressure (GPa) = 2.279982 1.850718 < ** Time : 0.14500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.540729 2.434737 < Potential energy (eV) = -1311.476346 -1310.500355 < Total energy (eV) = -1308.935618 -1308.065618 < Temperature (K) = 311.998968 298.983282 < Pressure (GPa) = 2.085289 1.858807 < ** Time : 0.15000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.297122 2.430150 < Potential energy (eV) = -1310.946914 -1310.515241 < Total energy (eV) = -1308.649792 -1308.085091 < Temperature (K) = 282.084249 298.419981 < Pressure (GPa) = 2.005941 1.863711 < ** Time : 0.15500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.096335 2.419382 < Potential energy (eV) = -1310.871135 -1310.526721 < Total energy (eV) = -1308.774801 -1308.107340 < Temperature (K) = 257.427815 297.097653 < Pressure (GPa) = 2.277381 1.877055 < ** Time : 0.16000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.140847 2.441927 < Potential energy (eV) = -1311.276824 -1310.550162 < Total energy (eV) = -1308.135977 -1308.108234 < Temperature (K) = 385.692858 299.866253 < Pressure (GPa) = 2.410439 1.893724 < ** Time : 0.16500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.608240 2.446967 < Potential energy (eV) = -1302.571975 -1310.308399 < Total energy (eV) = -1299.963734 -1307.861431 < Temperature (K) = 320.289323 300.485134 < Pressure (GPa) = 2.390217 1.908769 < ** Time : 0.17000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.389988 2.445291 < Potential energy (eV) = -1308.941877 -1310.268207 < Total energy (eV) = -1306.551889 -1307.822916 < Temperature (K) = 293.488156 300.279340 < Pressure (GPa) = 1.925543 1.909262 < ** Time : 0.17500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.158976 2.437111 < Potential energy (eV) = -1310.884222 -1310.285807 < Total energy (eV) = -1308.725246 -1307.848696 < Temperature (K) = 265.120070 299.274790 < Pressure (GPa) = 2.259565 1.919271 < ** Time : 0.18000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.448932 2.437439 < Potential energy (eV) = -1309.563752 -1310.265750 < Total energy (eV) = -1307.114821 -1307.828311 < Temperature (K) = 300.726373 299.315112 < Pressure (GPa) = 1.939480 1.919832 < ** Time : 0.18500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.789412 2.446952 < Potential energy (eV) = -1310.340129 -1310.267760 < Total energy (eV) = -1307.550717 -1307.820808 < Temperature (K) = 342.537010 300.483271 < Pressure (GPa) = 1.777692 1.915991 < ** Time : 0.19000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.336748 2.444052 < Potential energy (eV) = -1305.555004 -1310.143740 < Total energy (eV) = -1303.218256 -1307.699689 < Temperature (K) = 286.950326 300.127141 < Pressure (GPa) = 1.164882 1.896225 < ** Time : 0.19500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.482383 2.445035 < Potential energy (eV) = -1309.067278 -1310.116139 < Total energy (eV) = -1306.584895 -1307.671104 < Temperature (K) = 304.834211 300.247835 < Pressure (GPa) = 1.821574 1.894311 < ** Time : 0.20000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.351802 2.442704 < Potential energy (eV) = -1311.129558 -1310.141474 < Total energy (eV) = -1308.777756 -1307.698770 < Temperature (K) = 288.798915 299.961612 < Pressure (GPa) = 1.816119 1.892356 < ** Time : 0.20500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.472766 2.443437 < Potential energy (eV) = -1311.702259 -1310.179542 < Total energy (eV) = -1309.229493 -1307.736105 < Temperature (K) = 303.653202 300.051651 < Pressure (GPa) = 1.960463 1.894017 < ** Time : 0.21000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.494062 2.444642 < Potential energy (eV) = -1311.689662 -1310.215497 < Total energy (eV) = -1309.195600 -1307.770855 < Temperature (K) = 306.268288 300.199666 < Pressure (GPa) = 1.976405 1.895979 < ** Time : 0.21500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.243258 2.439959 < Potential energy (eV) = -1311.263978 -1310.239881 < Total energy (eV) = -1309.020720 -1307.799922 < Temperature (K) = 275.469806 299.624553 < Pressure (GPa) = 1.873837 1.895464 < ** Time : 0.22000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.763418 2.447310 < Potential energy (eV) = -1306.059779 -1310.144878 < Total energy (eV) = -1303.296362 -1307.697568 < Temperature (K) = 339.344979 300.527290 < Pressure (GPa) = 1.222283 1.880164 < ** Time : 0.22500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.089330 2.439355 < Potential energy (eV) = -1311.067511 -1310.165381 < Total energy (eV) = -1308.978181 -1307.726026 < Temperature (K) = 256.567623 299.550408 < Pressure (GPa) = 1.789718 1.878154 < ** Time : 0.23000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.073092 2.431393 < Potential energy (eV) = -1312.130107 -1310.208093 < Total energy (eV) = -1310.057016 -1307.776700 < Temperature (K) = 254.573619 298.572652 < Pressure (GPa) = 1.763061 1.875652 < ** Time : 0.23500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.257250 2.448964 < Potential energy (eV) = -1311.695641 -1310.239743 < Total energy (eV) = -1308.438391 -1307.790778 < Temperature (K) = 399.987040 300.730405 < Pressure (GPa) = 1.736152 1.872684 < ** Time : 0.24000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.878888 2.437088 < Potential energy (eV) = -1311.419216 -1310.264315 < Total energy (eV) = -1309.540328 -1307.827227 < Temperature (K) = 230.725531 299.271970 < Pressure (GPa) = 1.488026 1.864670 < ** Time : 0.24500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.456640 2.437487 < Potential energy (eV) = -1311.306517 -1310.285585 < Total energy (eV) = -1308.849877 -1307.848098 < Temperature (K) = 301.672987 299.320971 < Pressure (GPa) = 1.448366 1.856174 < ** Time : 0.25000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.130933 2.451356 < Potential energy (eV) = -1311.947066 -1310.318814 < Total energy (eV) = -1308.816134 -1307.867458 < Temperature (K) = 384.475434 301.024060 < Pressure (GPa) = 1.826182 1.855574 < ** Time : 0.25500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.488061 2.432468 < Potential energy (eV) = -1311.695976 -1310.345817 < Total energy (eV) = -1310.207915 -1307.913350 < Temperature (K) = 182.732403 298.704616 < Pressure (GPa) = 1.681860 1.852168 < ** Time : 0.26000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.297001 2.449093 < Potential energy (eV) = -1310.967933 -1310.357781 < Total energy (eV) = -1307.670932 -1307.908688 < Temperature (K) = 404.868440 300.746228 < Pressure (GPa) = 1.983223 1.854689 < ** Time : 0.26500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.571440 2.451402 < Potential energy (eV) = -1301.573090 -1310.192032 < Total energy (eV) = -1299.001650 -1307.740631 < Temperature (K) = 315.770241 301.029699 < Pressure (GPa) = 1.103996 1.840525 < ** Time : 0.27000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.602011 2.435672 < Potential energy (eV) = -1311.011771 -1310.207213 < Total energy (eV) = -1309.409760 -1307.771540 < Temperature (K) = 196.725398 299.098138 < Pressure (GPa) = 1.605329 1.836169 < ** Time : 0.27500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.245602 2.450398 < Potential energy (eV) = -1311.038538 -1310.222328 < Total energy (eV) = -1307.792936 -1307.771929 < Temperature (K) = 398.556746 300.906477 < Pressure (GPa) = 1.845102 1.836332 < ** Time : 0.28000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.085680 2.443885 < Potential energy (eV) = -1311.632524 -1310.247510 < Total energy (eV) = -1309.546844 -1307.803624 < Temperature (K) = 256.119483 300.106709 < Pressure (GPa) = 1.654113 1.833078 < ** Time : 0.28500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.941130 2.435065 < Potential energy (eV) = -1311.710191 -1310.273171 < Total energy (eV) = -1309.769062 -1307.838106 < Temperature (K) = 238.368818 299.023588 < Pressure (GPa) = 1.664077 1.830113 < ** Time : 0.29000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.338520 2.450642 < Potential energy (eV) = -1311.762445 -1310.298848 < Total energy (eV) = -1308.423924 -1307.848206 < Temperature (K) = 409.966973 300.936405 < Pressure (GPa) = 1.911514 1.831516 < ** Time : 0.29500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.009989 2.443173 < Potential energy (eV) = -1306.152499 -1310.228571 < Total energy (eV) = -1304.142510 -1307.785398 < Temperature (K) = 246.824622 300.019256 < Pressure (GPa) = 1.270932 1.822015 < ** Time : 0.30000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.197737 2.439083 < Potential energy (eV) = -1311.761283 -1310.254116 < Total energy (eV) = -1309.563546 -1307.815033 < Temperature (K) = 269.879968 299.516935 < Pressure (GPa) = 1.810475 1.821822 < ** Time : 0.30500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.916489 2.446909 < Potential energy (eV) = -1311.672805 -1310.277373 < Total energy (eV) = -1308.756316 -1307.830464 < Temperature (K) = 358.141957 300.478001 < Pressure (GPa) = 2.025685 1.825164 < ** Time : 0.31000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.326583 2.444968 < Potential energy (eV) = -1306.594378 -1310.217970 < Total energy (eV) = -1304.267795 -1307.773002 < Temperature (K) = 285.702041 300.239679 < Pressure (GPa) = 2.047646 1.828753 < ** Time : 0.31500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.289994 2.442508 < Potential energy (eV) = -1311.380548 -1310.236424 < Total energy (eV) = -1309.090554 -1307.793915 < Temperature (K) = 281.209014 299.937605 < Pressure (GPa) = 2.214492 1.834876 < ** Time : 0.32000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.237513 2.454930 < Potential energy (eV) = -1302.477613 -1310.115192 < Total energy (eV) = -1299.240100 -1307.660262 < Temperature (K) = 397.563395 301.463008 < Pressure (GPa) = 1.706353 1.832868 < ** Time : 0.32500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.718998 2.443608 < Potential energy (eV) = -1311.599678 -1310.138030 < Total energy (eV) = -1309.880680 -1307.694422 < Temperature (K) = 211.091249 300.072673 < Pressure (GPa) = 2.027220 1.835858 < ** Time : 0.33000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.497098 2.444419 < Potential energy (eV) = -1311.238452 -1310.154704 < Total energy (eV) = -1308.741353 -1307.710285 < Temperature (K) = 306.641188 300.172196 < Pressure (GPa) = 1.895559 1.836762 < ** Time : 0.33500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.212231 2.455879 < Potential energy (eV) = -1309.203639 -1310.140509 < Total energy (eV) = -1305.991409 -1307.684630 < Temperature (K) = 394.458730 301.579458 < Pressure (GPa) = 1.922592 1.838043 < ** Time : 0.34000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.512164 2.442000 < Potential energy (eV) = -1310.920368 -1310.151977 < Total energy (eV) = -1309.408203 -1307.709977 < Temperature (K) = 185.692290 299.875234 < Pressure (GPa) = 1.680539 1.835727 < ** Time : 0.34500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.189240 2.452830 < Potential energy (eV) = -1311.297195 -1310.168574 < Total energy (eV) = -1308.107955 -1307.715744 < Temperature (K) = 391.635563 301.205094 < Pressure (GPa) = 1.913184 1.836849 < ** Time : 0.35000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.283078 2.450405 < Potential energy (eV) = -1312.053285 -1310.195499 < Total energy (eV) = -1309.770208 -1307.745094 < Temperature (K) = 280.359702 300.907303 < Pressure (GPa) = 1.780766 1.836048 < ** Time : 0.35500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.815064 2.441457 < Potential energy (eV) = -1310.788270 -1310.203848 < Total energy (eV) = -1308.973206 -1307.762391 < Temperature (K) = 222.888072 299.808441 < Pressure (GPa) = 1.373831 1.829538 < ** Time : 0.36000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 4.060085 2.463937 < Potential energy (eV) = -1303.140299 -1310.105743 < Total energy (eV) = -1299.080214 -1307.641805 < Temperature (K) = 498.574436 302.569079 < Pressure (GPa) = 1.559291 1.825785 < ** Time : 0.36500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.545143 2.451351 < Potential energy (eV) = -1311.795645 -1310.128892 < Total energy (eV) = -1310.250502 -1307.677541 < Temperature (K) = 189.742058 301.023504 < Pressure (GPa) = 1.606140 1.822776 < ** Time : 0.37000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.683092 2.440969 < Potential energy (eV) = -1308.726380 -1310.109939 < Total energy (eV) = -1307.043288 -1307.668970 < Temperature (K) = 206.682043 299.748619 < Pressure (GPa) = 1.462332 1.817905 < ** Time : 0.37500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 4.160927 2.463902 < Potential energy (eV) = -1312.222490 -1310.138107 < Total energy (eV) = -1308.061563 -1307.674205 < Temperature (K) = 510.957675 302.564740 < Pressure (GPa) = 2.111704 1.821822 < ** Time : 0.38000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.350556 2.449253 < Potential energy (eV) = -1311.372681 -1310.154351 < Total energy (eV) = -1310.022126 -1307.705098 < Temperature (K) = 165.846878 300.765821 < Pressure (GPa) = 1.797389 1.821501 < ** Time : 0.38500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.140804 2.445247 < Potential energy (eV) = -1311.733899 -1310.174865 < Total energy (eV) = -1309.593095 -1307.729618 < Temperature (K) = 262.888584 300.273909 < Pressure (GPa) = 1.977540 1.823527 < ** Time : 0.39000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.608151 2.460156 < Potential energy (eV) = -1310.269494 -1310.176078 < Total energy (eV) = -1306.661342 -1307.715922 < Temperature (K) = 443.077411 302.104723 < Pressure (GPa) = 2.281481 1.829399 < ** Time : 0.39500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.117965 2.443166 < Potential energy (eV) = -1310.068875 -1310.174721 < Total energy (eV) = -1308.950910 -1307.731555 < Temperature (K) = 137.284948 300.018396 < Pressure (GPa) = 1.708297 1.827866 < ** Time : 0.40000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.150711 2.452011 < Potential energy (eV) = -1310.597972 -1310.180012 < Total energy (eV) = -1307.447261 -1307.728001 < Temperature (K) = 386.904198 301.104469 < Pressure (GPa) = 1.634400 1.825447 < ** Time : 0.40500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.984954 2.458590 < Potential energy (eV) = -1308.236654 -1310.156020 < Total energy (eV) = -1305.251700 -1307.697429 < Temperature (K) = 366.549335 301.912430 < Pressure (GPa) = 1.228503 1.818078 < ** Time : 0.41000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.456757 2.446373 < Potential energy (eV) = -1310.011251 -1310.154254 < Total energy (eV) = -1308.554494 -1307.707881 < Temperature (K) = 178.888299 300.412136 < Pressure (GPa) = 1.031404 1.808484 < ** Time : 0.41500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.825602 2.450942 < Potential energy (eV) = -1310.173136 -1310.154482 < Total energy (eV) = -1307.347534 -1307.703540 < Temperature (K) = 346.981138 300.973208 < Pressure (GPa) = 1.316528 1.802557 < ** Time : 0.42000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.928122 2.456622 < Potential energy (eV) = -1311.926565 -1310.175578 < Total energy (eV) = -1308.998443 -1307.718955 < Temperature (K) = 359.570529 301.670795 < Pressure (GPa) = 1.568339 1.799769 < ** Time : 0.42500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.104563 2.440716 < Potential energy (eV) = -1312.344451 -1310.201094 < Total energy (eV) = -1311.239888 -1307.760378 < Temperature (K) = 135.639187 299.717482 < Pressure (GPa) = 1.402616 1.795096 < ** Time : 0.43000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.619867 2.454427 < Potential energy (eV) = -1311.637720 -1310.217799 < Total energy (eV) = -1308.017852 -1307.763372 < Temperature (K) = 444.516105 301.401187 < Pressure (GPa) = 1.704355 1.794041 < ** Time : 0.43500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.231161 2.451861 < Potential energy (eV) = -1311.316952 -1310.230433 < Total energy (eV) = -1309.085791 -1307.778572 < Temperature (K) = 273.984308 301.086051 < Pressure (GPa) = 1.806133 1.794180 < ** Time : 0.44000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.180556 2.437414 < Potential energy (eV) = -1311.679801 -1310.246903 < Total energy (eV) = -1310.499244 -1307.809489 < Temperature (K) = 144.971153 299.312018 < Pressure (GPa) = 1.721681 1.793356 < ** Time : 0.44500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 4.507463 2.460673 < Potential energy (eV) = -1311.224043 -1310.257882 < Total energy (eV) = -1306.716580 -1307.797209 < Temperature (K) = 553.511959 302.168197 < Pressure (GPa) = 2.117009 1.796993 < ** Time : 0.45000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.514401 2.450159 < Potential energy (eV) = -1311.736374 -1310.274310 < Total energy (eV) = -1310.221973 -1307.824151 < Temperature (K) = 185.966960 300.877072 < Pressure (GPa) = 1.779579 1.796799 < ** Time : 0.45500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.407599 2.438702 < Potential energy (eV) = -1311.771651 -1310.290764 < Total energy (eV) = -1310.364052 -1307.852062 < Temperature (K) = 172.851700 299.470200 < Pressure (GPa) = 1.729663 1.796061 < ** Time : 0.46000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 5.255345 2.469318 < Potential energy (eV) = -1310.109904 -1310.288798 < Total energy (eV) = -1304.854559 -1307.819480 < Temperature (K) = 645.351125 303.229775 < Pressure (GPa) = 1.965894 1.797907 < ** Time : 0.46500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 0.998870 2.453507 < Potential energy (eV) = -1311.463996 -1310.301435 < Total energy (eV) = -1310.465126 -1307.847928 < Temperature (K) = 122.660274 301.288168 < Pressure (GPa) = 1.408023 1.793715 < ** Time : 0.47000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.020397 2.448899 < Potential energy (eV) = -1309.396290 -1310.291805 < Total energy (eV) = -1307.375893 -1307.842906 < Temperature (K) = 248.102718 300.722365 < Pressure (GPa) = 1.258399 1.788020 < ** Time : 0.47500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.831841 2.463456 < Potential energy (eV) = -1312.325456 -1310.313212 < Total energy (eV) = -1308.493615 -1307.849756 < Temperature (K) = 470.546238 302.509985 < Pressure (GPa) = 1.793438 1.788077 < ** Time : 0.48000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.214529 2.450447 < Potential energy (eV) = -1312.115424 -1310.331985 < Total energy (eV) = -1310.900895 -1307.881539 < Temperature (K) = 149.143013 300.912412 < Pressure (GPa) = 1.411893 1.784159 < ** Time : 0.48500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.739944 2.453431 < Potential energy (eV) = -1312.321403 -1310.352495 < Total energy (eV) = -1309.581460 -1307.899064 < Temperature (K) = 336.462365 301.278906 < Pressure (GPa) = 1.679604 1.783081 < ** Time : 0.49000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.017194 2.459184 < Potential energy (eV) = -1312.291383 -1310.372279 < Total energy (eV) = -1309.274189 -1307.913096 < Temperature (K) = 370.508419 301.985330 < Pressure (GPa) = 1.762764 1.782874 < ** Time : 0.49500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.166932 2.446131 < Potential energy (eV) = -1311.631906 -1310.385003 < Total energy (eV) = -1310.464974 -1307.938872 < Temperature (K) = 143.298134 300.382429 < Pressure (GPa) = 1.518243 1.780201 < ** Time : 0.50000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.601293 2.457682 < Potential energy (eV) = -1306.957514 -1310.350728 < Total energy (eV) = -1303.356221 -1307.893046 < Temperature (K) = 442.235242 301.800957 < Pressure (GPa) = 1.661198 1.779011 --- > !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! > !! ERROR : temperature has exceeded maximum allowed set by mdmaxtemp > !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 1661d288 < Average number of iterations to optimise shell positions : 4.00 1671,1678c298,303 < Calculation of reciprocal space energy and derivatives 2.5052 < Calculation of real space energy and derivatives 80.9857 < Calculation of matrix inversion 0.0396 < Molecular dynamics - update of geometry 0.0952 < Molecular dynamics - predictor 0.0007 < Molecular dynamics - corrector 0.0182 < Molecular dynamics - velocity correction 0.0029 < Global summation overhead 0.0059 --- > Calculation of reciprocal space energy and derivatives 0.1116 > Calculation of real space energy and derivatives 3.2462 > Molecular dynamics - update of geometry 0.0011 > Molecular dynamics - corrector 0.0003 > Molecular dynamics - velocity correction 0.0002 > Global summation overhead 0.0002 1680c305 < Total CPU time 83.6757 --- > Total CPU time 3.3657 1684c309 < Job Finished at 15:19.17 21st December 2016 --- > Job Finished at 10:52.54 8th October 2013 example19.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 15c15 < Job Started at 15:19.17 21st December 2016 --- > Job Started at 09:12.36 29th July 2013 19c19 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 265,270c265,270 < Kinetic energy (eV) = 1.355445 1.358798 < Potential energy (eV) = -1539.674204 -1538.482400 < Total energy (eV) = -1538.318759 -1537.123601 < Temperature (K) = 299.605213 300.346355 < C/S temperature (K) = 0.928171 0.715785 < Pressure (GPa) = 3.031269 1.304180 --- > Kinetic energy (eV) = 1.355442 1.358797 > Potential energy (eV) = -1539.674207 -1538.482401 > Total energy (eV) = -1538.318765 -1537.123604 > Temperature (K) = 299.604470 300.346108 > C/S temperature (K) = 0.927746 0.715643 > Pressure (GPa) = 3.031276 1.304183 280,285c280,285 < Kinetic energy (eV) = 1.358170 1.358641 < Potential energy (eV) = -1539.826562 -1538.818440 < Total energy (eV) = -1538.468392 -1537.459799 < Temperature (K) = 300.207426 300.311623 < C/S temperature (K) = 0.881009 0.757091 < Pressure (GPa) = 4.124017 2.008315 --- > Kinetic energy (eV) = 1.358168 1.358640 > Potential energy (eV) = -1539.826631 -1538.818458 > Total energy (eV) = -1538.468463 -1537.459818 > Temperature (K) = 300.207091 300.311353 > C/S temperature (K) = 0.880842 0.756943 > Pressure (GPa) = 4.124007 2.008314 290c290 < Cell angle : beta (o) = 94.762913 94.752586 --- > Cell angle : beta (o) = 94.762912 94.752586 292c292 < Cell volume : (A**3) = 772.036678 771.327831 --- > Cell volume : (A**3) = 772.036680 771.327831 295,300c295,300 < Kinetic energy (eV) = 1.348021 1.356517 < Potential energy (eV) = -1539.744405 -1539.003633 < Total energy (eV) = -1538.396385 -1537.647116 < Temperature (K) = 297.964062 299.842111 < C/S temperature (K) = 0.603897 0.726452 < Pressure (GPa) = 4.679456 2.540886 --- > Kinetic energy (eV) = 1.348019 1.356516 > Potential energy (eV) = -1539.744444 -1539.003655 > Total energy (eV) = -1538.396425 -1537.647140 > Temperature (K) = 297.963738 299.841830 > C/S temperature (K) = 0.603792 0.726313 > Pressure (GPa) = 4.679400 2.540874 307c307 < Cell volume : (A**3) = 772.833470 771.628958 --- > Cell volume : (A**3) = 772.833465 771.628958 310,316c310,316 < Kinetic energy (eV) = 1.342213 1.354133 < Potential energy (eV) = -1538.963334 -1538.996917 < Total energy (eV) = -1537.621121 -1537.642784 < Temperature (K) = 296.680318 299.315145 < C/S temperature (K) = 0.503240 0.689250 < Pressure (GPa) = 4.944852 2.939159 < Cell parameter : a (A) = 9.213921 9.207026 --- > Kinetic energy (eV) = 1.342212 1.354132 > Potential energy (eV) = -1538.963305 -1538.996930 > Total energy (eV) = -1537.621094 -1537.642799 > Temperature (K) = 296.680088 299.314873 > C/S temperature (K) = 0.503165 0.689121 > Pressure (GPa) = 4.944775 2.939136 > Cell parameter : a (A) = 9.213920 9.207026 321,322c321,322 < Cell angle : gamma (o) = 94.747077 94.747117 < Cell volume : (A**3) = 773.706224 771.975169 --- > Cell angle : gamma (o) = 94.747079 94.747118 > Cell volume : (A**3) = 773.706206 771.975166 325,330c325,330 < Kinetic energy (eV) = 1.350909 1.353673 < Potential energy (eV) = -1538.362042 -1538.906220 < Total energy (eV) = -1537.011133 -1537.552548 < Temperature (K) = 298.602620 299.213356 < C/S temperature (K) = 0.476959 0.658923 < Pressure (GPa) = 4.643826 3.179822 --- > Kinetic energy (eV) = 1.350910 1.353672 > Potential energy (eV) = -1538.362014 -1538.906228 > Total energy (eV) = -1537.011104 -1537.552557 > Temperature (K) = 298.602675 299.213131 > C/S temperature (K) = 0.477071 0.658828 > Pressure (GPa) = 4.643786 3.179797 336,337c336,337 < Cell angle : gamma (o) = 94.729804 94.744644 < Cell volume : (A**3) = 774.585777 772.348113 --- > Cell angle : gamma (o) = 94.729807 94.744645 > Cell volume : (A**3) = 774.585747 772.348106 340,346c340,346 < Kinetic energy (eV) = 1.369742 1.355681 < Potential energy (eV) = -1539.558874 -1538.987802 < Total energy (eV) = -1538.189132 -1537.632121 < Temperature (K) = 302.765385 299.657360 < C/S temperature (K) = 0.519003 0.641433 < Pressure (GPa) = 3.721530 3.244795 < Cell parameter : a (A) = 9.219887 9.209897 --- > Kinetic energy (eV) = 1.369743 1.355680 > Potential energy (eV) = -1539.558833 -1538.987804 > Total energy (eV) = -1538.189091 -1537.632123 > Temperature (K) = 302.765445 299.657170 > C/S temperature (K) = 0.519048 0.641356 > Pressure (GPa) = 3.721544 3.244774 > Cell parameter : a (A) = 9.219886 9.209896 351,352c351,352 < Cell angle : gamma (o) = 94.713637 94.740768 < Cell volume : (A**3) = 775.349550 772.723293 --- > Cell angle : gamma (o) = 94.713639 94.740769 > Cell volume : (A**3) = 775.349518 772.723283 355,360c355,360 < Kinetic energy (eV) = 1.360730 1.356242 < Potential energy (eV) = -1540.936114 -1539.204281 < Total energy (eV) = -1539.575384 -1537.848039 < Temperature (K) = 300.773226 299.781345 < C/S temperature (K) = 0.762204 0.654852 < Pressure (GPa) = 2.798469 3.193003 --- > Kinetic energy (eV) = 1.360730 1.356241 > Potential energy (eV) = -1540.936104 -1539.204282 > Total energy (eV) = -1539.575374 -1537.848040 > Temperature (K) = 300.773354 299.781190 > C/S temperature (K) = 0.762247 0.654788 > Pressure (GPa) = 2.798495 3.192988 364,365c364,365 < Cell angle : alpha (o) = 94.715751 94.743092 < Cell angle : beta (o) = 94.720737 94.745583 --- > Cell angle : alpha (o) = 94.715752 94.743093 > Cell angle : beta (o) = 94.720738 94.745583 367c367 < Cell volume : (A**3) = 775.941362 773.080856 --- > Cell volume : (A**3) = 775.941334 773.080844 370,375c370,375 < Kinetic energy (eV) = 1.344287 1.355047 < Potential energy (eV) = -1540.670101 -1539.350863 < Total energy (eV) = -1539.325814 -1537.995817 < Temperature (K) = 297.138720 299.517082 < C/S temperature (K) = 0.671894 0.656556 < Pressure (GPa) = 1.861035 3.058223 --- > Kinetic energy (eV) = 1.344285 1.355046 > Potential energy (eV) = -1540.670120 -1539.350865 > Total energy (eV) = -1539.325834 -1537.995820 > Temperature (K) = 297.138434 299.516915 > C/S temperature (K) = 0.671768 0.656486 > Pressure (GPa) = 1.861063 3.058212 377c377 < Cell parameter : b (A) = 9.223434 9.212193 --- > Cell parameter : b (A) = 9.223433 9.212193 379,382c379,382 < Cell angle : alpha (o) = 94.721164 94.740899 < Cell angle : beta (o) = 94.726004 94.743625 < Cell angle : gamma (o) = 94.717417 94.735328 < Cell volume : (A**3) = 776.369122 773.409683 --- > Cell angle : alpha (o) = 94.721165 94.740900 > Cell angle : beta (o) = 94.726006 94.743626 > Cell angle : gamma (o) = 94.717414 94.735329 > Cell volume : (A**3) = 776.369098 773.409669 385,392c385,392 < Kinetic energy (eV) = 1.351530 1.354727 < Potential energy (eV) = -1539.989999 -1539.408966 < Total energy (eV) = -1538.638469 -1538.054239 < Temperature (K) = 298.739838 299.446424 < C/S temperature (K) = 0.645862 0.655584 < Pressure (GPa) = 0.627155 2.836380 < Cell parameter : a (A) = 9.225243 9.213697 < Cell parameter : b (A) = 9.224623 9.213323 --- > Kinetic energy (eV) = 1.351530 1.354726 > Potential energy (eV) = -1539.990010 -1539.408969 > Total energy (eV) = -1538.638480 -1538.054243 > Temperature (K) = 298.739822 299.446270 > C/S temperature (K) = 0.645921 0.655526 > Pressure (GPa) = 0.627179 2.836372 > Cell parameter : a (A) = 9.225242 9.213697 > Cell parameter : b (A) = 9.224622 9.213323 395,397c395,397 < Cell angle : beta (o) = 94.739308 94.743233 < Cell angle : gamma (o) = 94.731946 94.735021 < Cell volume : (A**3) = 776.602961 773.699981 --- > Cell angle : beta (o) = 94.739309 94.743233 > Cell angle : gamma (o) = 94.731942 94.735021 > Cell volume : (A**3) = 776.602942 773.699967 400,405c400,405 < Kinetic energy (eV) = 1.360518 1.355210 < Potential energy (eV) = -1540.582623 -1539.506771 < Total energy (eV) = -1539.222105 -1538.151562 < Temperature (K) = 300.726555 299.553101 < C/S temperature (K) = 0.550702 0.646844 < Pressure (GPa) = -0.620474 2.548318 --- > Kinetic energy (eV) = 1.360516 1.355209 > Potential energy (eV) = -1540.582671 -1539.506778 > Total energy (eV) = -1539.222155 -1538.151569 > Temperature (K) = 300.725948 299.552910 > C/S temperature (K) = 0.550479 0.646772 > Pressure (GPa) = -0.620461 2.548312 410,412c410,412 < Cell angle : beta (o) = 94.754566 94.744177 < Cell angle : gamma (o) = 94.745985 94.735935 < Cell volume : (A**3) = 776.600110 773.941658 --- > Cell angle : beta (o) = 94.754566 94.744178 > Cell angle : gamma (o) = 94.745982 94.735934 > Cell volume : (A**3) = 776.600094 773.941644 415,420c415,420 < Kinetic energy (eV) = 1.352649 1.355013 < Potential energy (eV) = -1540.947379 -1539.617587 < Total energy (eV) = -1539.594730 -1538.262575 < Temperature (K) = 298.987096 299.509562 < C/S temperature (K) = 0.490224 0.634796 < Pressure (GPa) = -1.327432 2.250746 --- > Kinetic energy (eV) = 1.352648 1.355012 > Potential energy (eV) = -1540.947384 -1539.617594 > Total energy (eV) = -1539.594735 -1538.262582 > Temperature (K) = 298.986972 299.509376 > C/S temperature (K) = 0.490239 0.634731 > Pressure (GPa) = -1.327443 2.250740 424,427c424,427 < Cell angle : alpha (o) = 94.761205 94.742802 < Cell angle : beta (o) = 94.763785 94.745686 < Cell angle : gamma (o) = 94.752606 94.737217 < Cell volume : (A**3) = 776.414459 774.131874 --- > Cell angle : alpha (o) = 94.761203 94.742802 > Cell angle : beta (o) = 94.763784 94.745686 > Cell angle : gamma (o) = 94.752604 94.737217 > Cell volume : (A**3) = 776.414443 774.131859 430,435c430,435 < Kinetic energy (eV) = 1.351631 1.354771 < Potential energy (eV) = -1540.912442 -1539.710077 < Total energy (eV) = -1539.560812 -1538.355306 < Temperature (K) = 298.762075 299.456170 < C/S temperature (K) = 0.485853 0.624157 < Pressure (GPa) = -1.307445 1.997269 --- > Kinetic energy (eV) = 1.351629 1.354770 > Potential energy (eV) = -1540.912424 -1539.710082 > Total energy (eV) = -1539.560795 -1538.355312 > Temperature (K) = 298.761637 299.455966 > C/S temperature (K) = 0.485662 0.624083 > Pressure (GPa) = -1.307470 1.997261 439,442c439,442 < Cell angle : alpha (o) = 94.760220 94.744046 < Cell angle : beta (o) = 94.762192 94.746865 < Cell angle : gamma (o) = 94.750486 94.738165 < Cell volume : (A**3) = 776.162269 774.276902 --- > Cell angle : alpha (o) = 94.760217 94.744046 > Cell angle : beta (o) = 94.762190 94.746865 > Cell angle : gamma (o) = 94.750486 94.738164 > Cell volume : (A**3) = 776.162250 774.276887 445,450c445,450 < Kinetic energy (eV) = 1.349989 1.354452 < Potential energy (eV) = -1540.744686 -1539.779051 < Total energy (eV) = -1539.394698 -1538.424599 < Temperature (K) = 298.399142 299.385702 < C/S temperature (K) = 0.627680 0.624392 < Pressure (GPa) = -0.508797 1.830621 --- > Kinetic energy (eV) = 1.349988 1.354451 > Potential energy (eV) = -1540.744692 -1539.779056 > Total energy (eV) = -1539.394704 -1538.424604 > Temperature (K) = 298.398971 299.385500 > C/S temperature (K) = 0.627567 0.624315 > Pressure (GPa) = -0.508838 1.830611 453,455c453,455 < Cell parameter : c (A) = 9.223905 9.217216 < Cell angle : alpha (o) = 94.750354 94.744466 < Cell angle : beta (o) = 94.752405 94.747234 --- > Cell parameter : c (A) = 9.223904 9.217216 > Cell angle : alpha (o) = 94.750350 94.744466 > Cell angle : beta (o) = 94.752404 94.747234 457c457 < Cell volume : (A**3) = 775.986002 774.390842 --- > Cell volume : (A**3) = 775.985977 774.390826 460,465c460,465 < Kinetic energy (eV) = 1.351728 1.354282 < Potential energy (eV) = -1540.541446 -1539.826700 < Total energy (eV) = -1539.189718 -1538.472418 < Temperature (K) = 298.783553 299.348068 < C/S temperature (K) = 0.575928 0.621363 < Pressure (GPa) = 0.603938 1.753937 --- > Kinetic energy (eV) = 1.351722 1.354281 > Potential energy (eV) = -1540.541482 -1539.826707 > Total energy (eV) = -1539.189760 -1538.472427 > Temperature (K) = 298.782125 299.347789 > C/S temperature (K) = 0.575113 0.621240 > Pressure (GPa) = 0.603874 1.753924 469c469 < Cell angle : alpha (o) = 94.737952 94.744059 --- > Cell angle : alpha (o) = 94.737948 94.744058 471,472c471,472 < Cell angle : gamma (o) = 94.731696 94.738020 < Cell volume : (A**3) = 775.993196 774.490989 --- > Cell angle : gamma (o) = 94.731699 94.738020 > Cell volume : (A**3) = 775.993161 774.490972 475,480c475,480 < Kinetic energy (eV) = 1.350654 1.354069 < Potential energy (eV) = -1540.486697 -1539.865524 < Total energy (eV) = -1539.136044 -1538.511455 < Temperature (K) = 298.546103 299.300893 < C/S temperature (K) = 0.538607 0.616495 < Pressure (GPa) = 1.462489 1.736386 --- > Kinetic energy (eV) = 1.350647 1.354067 > Potential energy (eV) = -1540.486673 -1539.865529 > Total energy (eV) = -1539.136026 -1538.511462 > Temperature (K) = 298.544594 299.300542 > C/S temperature (K) = 0.538007 0.616344 > Pressure (GPa) = 1.462440 1.736370 484c484 < Cell angle : alpha (o) = 94.728972 94.743172 --- > Cell angle : alpha (o) = 94.728969 94.743171 486,487c486,487 < Cell angle : gamma (o) = 94.723185 94.737147 < Cell volume : (A**3) = 776.184956 774.590634 --- > Cell angle : gamma (o) = 94.723192 94.737147 > Cell volume : (A**3) = 776.184910 774.590616 490,495c490,495 < Kinetic energy (eV) = 1.352245 1.353967 < Potential energy (eV) = -1540.233954 -1539.885992 < Total energy (eV) = -1538.881709 -1538.532025 < Temperature (K) = 298.897831 299.278501 < C/S temperature (K) = 0.567754 0.613787 < Pressure (GPa) = 1.930605 1.746510 --- > Kinetic energy (eV) = 1.352248 1.353966 > Potential energy (eV) = -1540.234062 -1539.886003 > Total energy (eV) = -1538.881814 -1538.532037 > Temperature (K) = 298.898508 299.278207 > C/S temperature (K) = 0.567972 0.613657 > Pressure (GPa) = 1.930562 1.746493 497,499c497,499 < Cell parameter : b (A) = 9.223928 9.217209 < Cell parameter : c (A) = 9.225596 9.218444 < Cell angle : alpha (o) = 94.726931 94.742269 --- > Cell parameter : b (A) = 9.223927 9.217209 > Cell parameter : c (A) = 9.225595 9.218444 > Cell angle : alpha (o) = 94.726929 94.742268 501,502c501,502 < Cell angle : gamma (o) = 94.720939 94.736247 < Cell volume : (A**3) = 776.500089 774.696715 --- > Cell angle : gamma (o) = 94.720950 94.736248 > Cell volume : (A**3) = 776.500035 774.696695 505,510c505,510 < Kinetic energy (eV) = 1.364519 1.354523 < Potential energy (eV) = -1540.686083 -1539.928102 < Total energy (eV) = -1539.321564 -1538.573580 < Temperature (K) = 301.610889 299.401258 < C/S temperature (K) = 0.837286 0.625550 < Pressure (GPa) = 1.585741 1.737331 --- > Kinetic energy (eV) = 1.364520 1.354521 > Potential energy (eV) = -1540.686219 -1539.928120 > Total energy (eV) = -1539.321700 -1538.573598 > Temperature (K) = 301.611010 299.400986 > C/S temperature (K) = 0.837368 0.625431 > Pressure (GPa) = 1.585643 1.737310 513,517c513,517 < Cell parameter : c (A) = 9.226915 9.218890 < Cell angle : alpha (o) = 94.728573 94.741548 < Cell angle : beta (o) = 94.731530 94.744565 < Cell angle : gamma (o) = 94.722661 94.735532 < Cell volume : (A**3) = 776.837039 774.809364 --- > Cell parameter : c (A) = 9.226914 9.218890 > Cell angle : alpha (o) = 94.728571 94.741548 > Cell angle : beta (o) = 94.731531 94.744565 > Cell angle : gamma (o) = 94.722674 94.735533 > Cell volume : (A**3) = 776.836972 774.809341 520,525c520,525 < Kinetic energy (eV) = 1.359119 1.354752 < Potential energy (eV) = -1541.437142 -1540.003554 < Total energy (eV) = -1540.078024 -1538.648802 < Temperature (K) = 300.417142 299.452052 < C/S temperature (K) = 0.779554 0.633250 < Pressure (GPa) = 0.477809 1.673942 --- > Kinetic energy (eV) = 1.359119 1.354751 > Potential energy (eV) = -1541.437237 -1540.003575 > Total energy (eV) = -1540.078117 -1538.648824 > Temperature (K) = 300.417244 299.451799 > C/S temperature (K) = 0.779672 0.633143 > Pressure (GPa) = 0.477685 1.673916 528,532c528,532 < Cell parameter : c (A) = 9.227579 9.219325 < Cell angle : alpha (o) = 94.727587 94.740850 < Cell angle : beta (o) = 94.728262 94.743750 < Cell angle : gamma (o) = 94.722801 94.734895 < Cell volume : (A**3) = 777.031444 774.920468 --- > Cell parameter : c (A) = 9.227578 9.219324 > Cell angle : alpha (o) = 94.727584 94.740849 > Cell angle : beta (o) = 94.728263 94.743750 > Cell angle : gamma (o) = 94.722812 94.734897 > Cell volume : (A**3) = 777.031356 774.920442 535,541c535,541 < Kinetic energy (eV) = 1.349442 1.354500 < Potential energy (eV) = -1541.442488 -1540.072075 < Total energy (eV) = -1540.093046 -1538.717575 < Temperature (K) = 298.278173 299.396153 < C/S temperature (K) = 0.532545 0.628455 < Pressure (GPa) = -0.448956 1.572862 < Cell parameter : a (A) = 9.226788 9.218937 --- > Kinetic energy (eV) = 1.349443 1.354498 > Potential energy (eV) = -1541.442551 -1540.072098 > Total energy (eV) = -1540.093109 -1538.717600 > Temperature (K) = 298.278449 299.395925 > C/S temperature (K) = 0.532647 0.628358 > Pressure (GPa) = -0.449106 1.572830 > Cell parameter : a (A) = 9.226787 9.218937 543,547c543,547 < Cell parameter : c (A) = 9.227380 9.219708 < Cell angle : alpha (o) = 94.724020 94.740049 < Cell angle : beta (o) = 94.723194 94.742771 < Cell angle : gamma (o) = 94.721101 94.734238 < Cell volume : (A**3) = 777.026507 775.020755 --- > Cell parameter : c (A) = 9.227379 9.219708 > Cell angle : alpha (o) = 94.724014 94.740048 > Cell angle : beta (o) = 94.723196 94.742771 > Cell angle : gamma (o) = 94.721110 94.734241 > Cell volume : (A**3) = 777.026393 775.020725 550,555c550,555 < Kinetic energy (eV) = 1.345675 1.354098 < Potential energy (eV) = -1540.934423 -1540.111272 < Total energy (eV) = -1539.588749 -1538.757174 < Temperature (K) = 297.445523 299.307488 < C/S temperature (K) = 0.511674 0.623147 < Pressure (GPa) = -0.530479 1.477456 --- > Kinetic energy (eV) = 1.345675 1.354097 > Potential energy (eV) = -1540.934501 -1540.111298 > Total energy (eV) = -1539.588826 -1538.757201 > Temperature (K) = 297.445622 299.307275 > C/S temperature (K) = 0.511671 0.623054 > Pressure (GPa) = -0.530628 1.477418 557,562c557,562 < Cell parameter : b (A) = 9.225715 9.218764 < Cell parameter : c (A) = 9.226867 9.220034 < Cell angle : alpha (o) = 94.721176 94.739191 < Cell angle : beta (o) = 94.721300 94.741795 < Cell angle : gamma (o) = 94.719735 94.733579 < Cell volume : (A**3) = 776.922795 775.107212 --- > Cell parameter : b (A) = 9.225714 9.218764 > Cell parameter : c (A) = 9.226866 9.220033 > Cell angle : alpha (o) = 94.721167 94.739190 > Cell angle : beta (o) = 94.721301 94.741795 > Cell angle : gamma (o) = 94.719744 94.733582 > Cell volume : (A**3) = 776.922655 775.107176 565,571c565,571 < Kinetic energy (eV) = 1.344868 1.353697 < Potential energy (eV) = -1540.058765 -1540.108990 < Total energy (eV) = -1538.713897 -1538.755292 < Temperature (K) = 297.267256 299.218783 < C/S temperature (K) = 0.693172 0.626191 < Pressure (GPa) = 0.011017 1.413789 < Cell parameter : a (A) = 9.226137 9.219571 --- > Kinetic energy (eV) = 1.344868 1.353696 > Potential energy (eV) = -1540.058836 -1540.109017 > Total energy (eV) = -1538.713968 -1538.755321 > Temperature (K) = 297.267160 299.218574 > C/S temperature (K) = 0.693245 0.626105 > Pressure (GPa) = 0.010852 1.413746 > Cell parameter : a (A) = 9.226136 9.219571 573,577c573,577 < Cell parameter : c (A) = 9.226877 9.220331 < Cell angle : alpha (o) = 94.723549 94.738511 < Cell angle : beta (o) = 94.727732 94.741184 < Cell angle : gamma (o) = 94.722017 94.733076 < Cell volume : (A**3) = 776.872543 775.183965 --- > Cell parameter : c (A) = 9.226875 9.220331 > Cell angle : alpha (o) = 94.723538 94.738509 > Cell angle : beta (o) = 94.727729 94.741184 > Cell angle : gamma (o) = 94.722028 94.733079 > Cell volume : (A**3) = 776.872375 775.183924 580,585c580,585 < Kinetic energy (eV) = 1.360515 1.353981 < Potential energy (eV) = -1539.828779 -1540.097314 < Total energy (eV) = -1538.468263 -1538.743333 < Temperature (K) = 300.725837 299.281576 < C/S temperature (K) = 0.716168 0.629940 < Pressure (GPa) = 0.119523 1.359820 --- > Kinetic energy (eV) = 1.360514 1.353980 > Potential energy (eV) = -1539.828721 -1540.097338 > Total energy (eV) = -1538.468207 -1538.743358 > Temperature (K) = 300.725674 299.281370 > C/S temperature (K) = 0.716316 0.629864 > Pressure (GPa) = 0.119436 1.359775 588,592c588,592 < Cell parameter : c (A) = 9.227538 9.220631 < Cell angle : alpha (o) = 94.735667 94.738392 < Cell angle : beta (o) = 94.745363 94.741358 < Cell angle : gamma (o) = 94.732296 94.733044 < Cell volume : (A**3) = 776.896198 775.255308 --- > Cell parameter : c (A) = 9.227536 9.220631 > Cell angle : alpha (o) = 94.735654 94.738390 > Cell angle : beta (o) = 94.745357 94.741358 > Cell angle : gamma (o) = 94.732312 94.733047 > Cell volume : (A**3) = 776.896005 775.255261 595,600c595,600 < Kinetic energy (eV) = 1.364939 1.354419 < Potential energy (eV) = -1540.810133 -1540.125827 < Total energy (eV) = -1539.445194 -1538.771407 < Temperature (K) = 301.703688 299.378461 < C/S temperature (K) = 0.818312 0.637475 < Pressure (GPa) = -0.142019 1.299752 --- > Kinetic energy (eV) = 1.364941 1.354419 > Potential energy (eV) = -1540.810009 -1540.125845 > Total energy (eV) = -1539.445068 -1538.771426 > Temperature (K) = 301.704190 299.378283 > C/S temperature (K) = 0.818503 0.637410 > Pressure (GPa) = -0.141989 1.299711 603,607c603,607 < Cell parameter : c (A) = 9.228157 9.220932 < Cell angle : alpha (o) = 94.754914 94.739053 < Cell angle : beta (o) = 94.767604 94.742408 < Cell angle : gamma (o) = 94.748536 94.733664 < Cell volume : (A**3) = 776.892675 775.320803 --- > Cell parameter : c (A) = 9.228155 9.220932 > Cell angle : alpha (o) = 94.754902 94.739051 > Cell angle : beta (o) = 94.767596 94.742407 > Cell angle : gamma (o) = 94.748556 94.733668 > Cell volume : (A**3) = 776.892478 775.320749 610,616c610,616 < Kinetic energy (eV) = 1.356586 1.354503 < Potential energy (eV) = -1541.357799 -1540.173210 < Total energy (eV) = -1540.001213 -1538.818708 < Temperature (K) = 299.857261 299.396876 < C/S temperature (K) = 0.837950 0.645186 < Pressure (GPa) = -0.122202 1.245108 < Cell parameter : a (A) = 9.226678 9.220380 --- > Kinetic energy (eV) = 1.356588 1.354502 > Potential energy (eV) = -1541.357877 -1540.173231 > Total energy (eV) = -1540.001289 -1538.818729 > Temperature (K) = 299.857791 299.396726 > C/S temperature (K) = 0.837947 0.645123 > Pressure (GPa) = -0.122188 1.245069 > Cell parameter : a (A) = 9.226677 9.220380 618,622c618,622 < Cell parameter : c (A) = 9.228397 9.221220 < Cell angle : alpha (o) = 94.771322 94.740294 < Cell angle : beta (o) = 94.782796 94.743961 < Cell angle : gamma (o) = 94.761861 94.734748 < Cell volume : (A**3) = 776.863680 775.380144 --- > Cell parameter : c (A) = 9.228396 9.221219 > Cell angle : alpha (o) = 94.771311 94.740291 > Cell angle : beta (o) = 94.782788 94.743960 > Cell angle : gamma (o) = 94.761884 94.734753 > Cell volume : (A**3) = 776.863489 775.380086 625,631c625,631 < Kinetic energy (eV) = 1.350505 1.354355 < Potential energy (eV) = -1541.108214 -1540.207840 < Total energy (eV) = -1539.757710 -1538.853485 < Temperature (K) = 298.513116 299.364144 < C/S temperature (K) = 0.783227 0.650298 < Pressure (GPa) = 0.117736 1.203358 < Cell parameter : a (A) = 9.226679 9.220613 --- > Kinetic energy (eV) = 1.350503 1.354354 > Potential energy (eV) = -1541.108408 -1540.207867 > Total energy (eV) = -1539.757905 -1538.853513 > Temperature (K) = 298.512705 299.363984 > C/S temperature (K) = 0.782981 0.650229 > Pressure (GPa) = 0.117611 1.203315 > Cell parameter : a (A) = 9.226678 9.220613 633,637c633,637 < Cell parameter : c (A) = 9.228345 9.221483 < Cell angle : alpha (o) = 94.777631 94.741677 < Cell angle : beta (o) = 94.785660 94.745506 < Cell angle : gamma (o) = 94.765322 94.735880 < Cell volume : (A**3) = 776.861137 775.434996 --- > Cell parameter : c (A) = 9.228343 9.221483 > Cell angle : alpha (o) = 94.777621 94.741674 > Cell angle : beta (o) = 94.785651 94.745504 > Cell angle : gamma (o) = 94.765345 94.735886 > Cell volume : (A**3) = 776.860935 775.434932 640,646c640,646 < Kinetic energy (eV) = 1.357203 1.354456 < Potential energy (eV) = -1540.918482 -1540.233220 < Total energy (eV) = -1539.561279 -1538.878764 < Temperature (K) = 299.993728 299.386630 < C/S temperature (K) = 0.769693 0.654562 < Pressure (GPa) = 0.371583 1.173585 < Cell parameter : a (A) = 9.226696 9.220830 --- > Kinetic energy (eV) = 1.357196 1.354455 > Potential energy (eV) = -1540.918575 -1540.233250 > Total energy (eV) = -1539.561379 -1538.878794 > Temperature (K) = 299.992137 299.386418 > C/S temperature (K) = 0.769145 0.654476 > Pressure (GPa) = 0.371459 1.173539 > Cell parameter : a (A) = 9.226695 9.220830 648,652c648,652 < Cell parameter : c (A) = 9.228220 9.221724 < Cell angle : alpha (o) = 94.770662 94.742712 < Cell angle : beta (o) = 94.776039 94.746596 < Cell angle : gamma (o) = 94.756398 94.736613 < Cell volume : (A**3) = 776.905730 775.487522 --- > Cell parameter : c (A) = 9.228218 9.221723 > Cell angle : alpha (o) = 94.770654 94.742709 > Cell angle : beta (o) = 94.776030 94.746595 > Cell angle : gamma (o) = 94.756420 94.736619 > Cell volume : (A**3) = 776.905503 775.487452 655,667c655,667 < Kinetic energy (eV) = 1.357397 1.354558 < Potential energy (eV) = -1541.270702 -1540.268995 < Total energy (eV) = -1539.913305 -1538.914438 < Temperature (K) = 300.036646 299.409044 < C/S temperature (K) = 0.833052 0.660717 < Pressure (GPa) = 0.650265 1.155406 < Cell parameter : a (A) = 9.226794 9.221036 < Cell parameter : b (A) = 9.226069 9.220411 < Cell parameter : c (A) = 9.228336 9.221952 < Cell angle : alpha (o) = 94.755737 94.743162 < Cell angle : beta (o) = 94.760736 94.747084 < Cell angle : gamma (o) = 94.741857 94.736794 < Cell volume : (A**3) = 776.997330 775.539584 --- > Kinetic energy (eV) = 1.357402 1.354557 > Potential energy (eV) = -1541.270655 -1540.269022 > Total energy (eV) = -1539.913253 -1538.914465 > Temperature (K) = 300.037672 299.408875 > C/S temperature (K) = 0.833670 0.660655 > Pressure (GPa) = 0.650286 1.155363 > Cell parameter : a (A) = 9.226793 9.221036 > Cell parameter : b (A) = 9.226069 9.220410 > Cell parameter : c (A) = 9.228334 9.221951 > Cell angle : alpha (o) = 94.755729 94.743158 > Cell angle : beta (o) = 94.760726 94.747082 > Cell angle : gamma (o) = 94.741876 94.736801 > Cell volume : (A**3) = 776.997094 775.539509 670,682c670,682 < Kinetic energy (eV) = 1.349899 1.354403 < Potential energy (eV) = -1541.058518 -1540.295313 < Total energy (eV) = -1539.708619 -1538.940910 < Temperature (K) = 298.379189 299.374715 < C/S temperature (K) = 0.818045 0.665962 < Pressure (GPa) = 0.785010 1.142862 < Cell parameter : a (A) = 9.227179 9.221241 < Cell parameter : b (A) = 9.226377 9.220609 < Cell parameter : c (A) = 9.228830 9.222181 < Cell angle : alpha (o) = 94.744272 94.743199 < Cell angle : beta (o) = 94.750968 94.747213 < Cell angle : gamma (o) = 94.733226 94.736675 < Cell volume : (A**3) = 777.134341 775.592743 --- > Kinetic energy (eV) = 1.349903 1.354402 > Potential energy (eV) = -1541.058344 -1540.295333 > Total energy (eV) = -1539.708441 -1538.940931 > Temperature (K) = 298.380048 299.374581 > C/S temperature (K) = 0.818536 0.665917 > Pressure (GPa) = 0.785144 1.142825 > Cell parameter : a (A) = 9.227178 9.221240 > Cell parameter : b (A) = 9.226378 9.220609 > Cell parameter : c (A) = 9.228827 9.222181 > Cell angle : alpha (o) = 94.744263 94.743195 > Cell angle : beta (o) = 94.750959 94.747211 > Cell angle : gamma (o) = 94.733242 94.736682 > Cell volume : (A**3) = 777.134118 775.592663 686,691c686,691 < Potential energy (eV) = -1540.593734 -1540.304939 < Total energy (eV) = -1539.241317 -1538.950601 < Temperature (K) = 298.935810 299.360557 < C/S temperature (K) = 0.738392 0.668298 < Pressure (GPa) = 0.200538 1.112316 < Cell parameter : a (A) = 9.227675 9.221448 --- > Potential energy (eV) = -1540.593443 -1540.304949 > Total energy (eV) = -1539.241026 -1538.950611 > Temperature (K) = 298.935767 299.360426 > C/S temperature (K) = 0.738382 0.668255 > Pressure (GPa) = 0.200669 1.112284 > Cell parameter : a (A) = 9.227674 9.221448 693,697c693,697 < Cell parameter : c (A) = 9.229266 9.222410 < Cell angle : alpha (o) = 94.742733 94.743184 < Cell angle : beta (o) = 94.752479 94.747383 < Cell angle : gamma (o) = 94.736281 94.736662 < Cell volume : (A**3) = 777.238739 775.645840 --- > Cell parameter : c (A) = 9.229264 9.222409 > Cell angle : alpha (o) = 94.742723 94.743179 > Cell angle : beta (o) = 94.752471 94.747381 > Cell angle : gamma (o) = 94.736295 94.736670 > Cell volume : (A**3) = 777.238542 775.645755 700,706c700,706 < Kinetic energy (eV) = 1.360881 1.354543 < Potential energy (eV) = -1540.939173 -1540.324759 < Total energy (eV) = -1539.578292 -1538.970216 < Temperature (K) = 300.806636 299.405747 < C/S temperature (K) = 0.705897 0.669473 < Pressure (GPa) = -0.899664 1.049528 < Cell parameter : a (A) = 9.227691 9.221643 --- > Kinetic energy (eV) = 1.360882 1.354542 > Potential energy (eV) = -1540.939147 -1540.324768 > Total energy (eV) = -1539.578265 -1538.970226 > Temperature (K) = 300.806860 299.405627 > C/S temperature (K) = 0.705654 0.669424 > Pressure (GPa) = -0.899600 1.049499 > Cell parameter : a (A) = 9.227690 9.221643 708,712c708,712 < Cell parameter : c (A) = 9.228864 9.222612 < Cell angle : alpha (o) = 94.749197 94.743372 < Cell angle : beta (o) = 94.760806 94.747802 < Cell angle : gamma (o) = 94.748071 94.737019 < Cell volume : (A**3) = 777.176733 775.693680 --- > Cell parameter : c (A) = 9.228862 9.222611 > Cell angle : alpha (o) = 94.749187 94.743367 > Cell angle : beta (o) = 94.760800 94.747800 > Cell angle : gamma (o) = 94.748084 94.737026 > Cell volume : (A**3) = 777.176553 775.693593 715,721c715,721 < Kinetic energy (eV) = 1.355370 1.354568 < Potential energy (eV) = -1541.369788 -1540.356427 < Total energy (eV) = -1540.014418 -1539.001859 < Temperature (K) = 299.588470 299.411284 < C/S temperature (K) = 0.800757 0.673451 < Pressure (GPa) = -1.616206 0.969058 < Cell parameter : a (A) = 9.226985 9.221805 --- > Kinetic energy (eV) = 1.355368 1.354567 > Potential energy (eV) = -1541.369961 -1540.356440 > Total energy (eV) = -1540.014593 -1539.001873 > Temperature (K) = 299.588100 299.411156 > C/S temperature (K) = 0.800446 0.673394 > Pressure (GPa) = -1.616154 0.969032 > Cell parameter : a (A) = 9.226984 9.221805 723,727c723,727 < Cell parameter : c (A) = 9.227598 9.222763 < Cell angle : alpha (o) = 94.755981 94.743754 < Cell angle : beta (o) = 94.766616 94.748373 < Cell angle : gamma (o) = 94.758602 94.737673 < Cell volume : (A**3) = 776.939795 775.731441 --- > Cell parameter : c (A) = 9.227596 9.222762 > Cell angle : alpha (o) = 94.755970 94.743749 > Cell angle : beta (o) = 94.766609 94.748370 > Cell angle : gamma (o) = 94.758613 94.737680 > Cell volume : (A**3) = 776.939625 775.731351 730,736c730,736 < Kinetic energy (eV) = 1.345663 1.354306 < Potential energy (eV) = -1540.904402 -1540.372544 < Total energy (eV) = -1539.558739 -1539.018238 < Temperature (K) = 297.443031 299.353394 < C/S temperature (K) = 0.702431 0.674304 < Pressure (GPa) = -1.745708 0.889593 < Cell parameter : a (A) = 9.225782 9.221922 --- > Kinetic energy (eV) = 1.345649 1.354305 > Potential energy (eV) = -1540.904490 -1540.372560 > Total energy (eV) = -1539.558842 -1539.018255 > Temperature (K) = 297.439760 299.353174 > C/S temperature (K) = 0.701057 0.674208 > Pressure (GPa) = -1.745760 0.889566 > Cell parameter : a (A) = 9.225781 9.221922 738,742c738,742 < Cell parameter : c (A) = 9.226093 9.222861 < Cell angle : alpha (o) = 94.757062 94.744145 < Cell angle : beta (o) = 94.765035 94.748863 < Cell angle : gamma (o) = 94.760445 94.738343 < Cell volume : (A**3) = 776.625033 775.757723 --- > Cell parameter : c (A) = 9.226091 9.222860 > Cell angle : alpha (o) = 94.757049 94.744140 > Cell angle : beta (o) = 94.765027 94.748860 > Cell angle : gamma (o) = 94.760455 94.738350 > Cell volume : (A**3) = 776.624865 775.757631 745,751c745,751 < Kinetic energy (eV) = 1.354363 1.354308 < Potential energy (eV) = -1540.388096 -1540.372988 < Total energy (eV) = -1539.033733 -1539.018680 < Temperature (K) = 299.365914 299.353752 < C/S temperature (K) = 0.605034 0.672324 < Pressure (GPa) = -1.271526 0.828164 < Cell parameter : a (A) = 9.224483 9.221995 --- > Kinetic energy (eV) = 1.354356 1.354307 > Potential energy (eV) = -1540.387753 -1540.372994 > Total energy (eV) = -1539.033398 -1539.018687 > Temperature (K) = 299.364340 299.353493 > C/S temperature (K) = 0.604745 0.672223 > Pressure (GPa) = -1.271718 0.828132 > Cell parameter : a (A) = 9.224482 9.221995 753,757c753,757 < Cell parameter : c (A) = 9.224988 9.222921 < Cell angle : alpha (o) = 94.751368 94.744351 < Cell angle : beta (o) = 94.756653 94.749085 < Cell angle : gamma (o) = 94.752732 94.738754 < Cell volume : (A**3) = 776.340528 775.774375 --- > Cell parameter : c (A) = 9.224986 9.222920 > Cell angle : alpha (o) = 94.751351 94.744346 > Cell angle : beta (o) = 94.756645 94.749082 > Cell angle : gamma (o) = 94.752744 94.738761 > Cell volume : (A**3) = 776.340337 775.774280 760,766c760,766 < Kinetic energy (eV) = 1.363717 1.354569 < Potential energy (eV) = -1541.050072 -1540.391796 < Total energy (eV) = -1539.686356 -1539.037227 < Temperature (K) = 301.433523 299.411524 < C/S temperature (K) = 0.800505 0.675885 < Pressure (GPa) = -0.409826 0.793937 < Cell parameter : a (A) = 9.223582 9.222039 --- > Kinetic energy (eV) = 1.363717 1.354568 > Potential energy (eV) = -1541.049636 -1540.391789 > Total energy (eV) = -1539.685919 -1539.037221 > Temperature (K) = 301.433628 299.411274 > C/S temperature (K) = 0.800314 0.675781 > Pressure (GPa) = -0.409863 0.793905 > Cell parameter : a (A) = 9.223581 9.222039 768,772c768,772 < Cell parameter : c (A) = 9.224758 9.222972 < Cell angle : alpha (o) = 94.744542 94.744357 < Cell angle : beta (o) = 94.748938 94.749081 < Cell angle : gamma (o) = 94.741365 94.738826 < Cell volume : (A**3) = 776.184221 775.785759 --- > Cell parameter : c (A) = 9.224756 9.222971 > Cell angle : alpha (o) = 94.744521 94.744351 > Cell angle : beta (o) = 94.748930 94.749078 > Cell angle : gamma (o) = 94.741377 94.738834 > Cell volume : (A**3) = 776.184006 775.785661 775,787c775,787 < Kinetic energy (eV) = 1.356564 1.354623 < Potential energy (eV) = -1541.520843 -1540.422311 < Total energy (eV) = -1540.164279 -1539.067688 < Temperature (K) = 299.852460 299.423441 < C/S temperature (K) = 0.897078 0.681863 < Pressure (GPa) = 0.391784 0.783069 < Cell parameter : a (A) = 9.223346 9.222075 < Cell parameter : b (A) = 9.222446 9.221421 < Cell parameter : c (A) = 9.225258 9.223034 < Cell angle : alpha (o) = 94.742763 94.744314 < Cell angle : beta (o) = 94.748765 94.749073 < Cell angle : gamma (o) = 94.733853 94.738692 < Cell volume : (A**3) = 776.183818 775.796518 --- > Kinetic energy (eV) = 1.356565 1.354622 > Potential energy (eV) = -1541.520757 -1540.422302 > Total energy (eV) = -1540.164192 -1539.067680 > Temperature (K) = 299.852772 299.423207 > C/S temperature (K) = 0.896732 0.681753 > Pressure (GPa) = 0.391834 0.783039 > Cell parameter : a (A) = 9.223345 9.222074 > Cell parameter : b (A) = 9.222447 9.221421 > Cell parameter : c (A) = 9.225255 9.223033 > Cell angle : alpha (o) = 94.742741 94.744308 > Cell angle : beta (o) = 94.748759 94.749070 > Cell angle : gamma (o) = 94.733868 94.738700 > Cell volume : (A**3) = 776.183609 775.796417 790,802c790,802 < Kinetic energy (eV) = 1.350508 1.354515 < Potential energy (eV) = -1541.246770 -1540.444007 < Total energy (eV) = -1539.896262 -1539.089492 < Temperature (K) = 298.513967 299.399507 < C/S temperature (K) = 0.820068 0.685500 < Pressure (GPa) = 0.941627 0.787118 < Cell parameter : a (A) = 9.223754 9.222119 < Cell parameter : b (A) = 9.222915 9.221460 < Cell parameter : c (A) = 9.226034 9.223113 < Cell angle : alpha (o) = 94.747105 94.744387 < Cell angle : beta (o) = 94.755337 94.749237 < Cell angle : gamma (o) = 94.734035 94.738569 < Cell volume : (A**3) = 776.309098 775.810007 --- > Kinetic energy (eV) = 1.350507 1.354514 > Potential energy (eV) = -1541.247041 -1540.444006 > Total energy (eV) = -1539.896535 -1539.089492 > Temperature (K) = 298.513550 299.399268 > C/S temperature (K) = 0.819272 0.685372 > Pressure (GPa) = 0.941435 0.787084 > Cell parameter : a (A) = 9.223753 9.222118 > Cell parameter : b (A) = 9.222916 9.221460 > Cell parameter : c (A) = 9.226031 9.223112 > Cell angle : alpha (o) = 94.747086 94.744381 > Cell angle : beta (o) = 94.755334 94.749234 > Cell angle : gamma (o) = 94.734056 94.738578 > Cell volume : (A**3) = 776.308881 775.809902 805,817c805,817 < Kinetic energy (eV) = 1.353500 1.354489 < Potential energy (eV) = -1540.909203 -1540.455935 < Total energy (eV) = -1539.555703 -1539.101446 < Temperature (K) = 299.175196 299.393756 < C/S temperature (K) = 0.722374 0.686446 < Pressure (GPa) = 0.993979 0.792239 < Cell parameter : a (A) = 9.224544 9.222181 < Cell parameter : b (A) = 9.223988 9.221525 < Cell parameter : c (A) = 9.226683 9.223205 < Cell angle : alpha (o) = 94.754165 94.744638 < Cell angle : beta (o) = 94.762362 94.749574 < Cell angle : gamma (o) = 94.740477 94.738618 < Cell volume : (A**3) = 776.495209 775.827576 --- > Kinetic energy (eV) = 1.353497 1.354488 > Potential energy (eV) = -1540.909487 -1540.455941 > Total energy (eV) = -1539.555990 -1539.101454 > Temperature (K) = 299.174580 299.393507 > C/S temperature (K) = 0.722230 0.686317 > Pressure (GPa) = 0.993551 0.792195 > Cell parameter : a (A) = 9.224543 9.222181 > Cell parameter : b (A) = 9.223989 9.221525 > Cell parameter : c (A) = 9.226680 9.223204 > Cell angle : alpha (o) = 94.754152 94.744631 > Cell angle : beta (o) = 94.762364 94.749571 > Cell angle : gamma (o) = 94.740505 94.738627 > Cell volume : (A**3) = 776.494930 775.827467 820,826c820,826 < Kinetic energy (eV) = 1.355860 1.354523 < Potential energy (eV) = -1540.960106 -1540.468539 < Total energy (eV) = -1539.604246 -1539.114016 < Temperature (K) = 299.696871 299.401334 < C/S temperature (K) = 0.795391 0.689169 < Pressure (GPa) = 0.363191 0.781380 < Cell parameter : a (A) = 9.225172 9.222256 --- > Kinetic energy (eV) = 1.355855 1.354522 > Potential energy (eV) = -1540.960022 -1540.468543 > Total energy (eV) = -1539.604168 -1539.114021 > Temperature (K) = 299.695691 299.401062 > C/S temperature (K) = 0.795271 0.689041 > Pressure (GPa) = 0.362787 0.781327 > Cell parameter : a (A) = 9.225171 9.222255 828,832c828,832 < Cell parameter : c (A) = 9.226887 9.223297 < Cell angle : alpha (o) = 94.756938 94.744945 < Cell angle : beta (o) = 94.762819 94.749905 < Cell angle : gamma (o) = 94.745695 94.738795 < Cell volume : (A**3) = 776.628427 775.847597 --- > Cell parameter : c (A) = 9.226884 9.223296 > Cell angle : alpha (o) = 94.756930 94.744939 > Cell angle : beta (o) = 94.762826 94.749902 > Cell angle : gamma (o) = 94.745729 94.738805 > Cell volume : (A**3) = 776.628070 775.847482 835,847c835,847 < Kinetic energy (eV) = 1.351522 1.354450 < Potential energy (eV) = -1540.828905 -1540.477329 < Total energy (eV) = -1539.477384 -1539.122879 < Temperature (K) = 298.737948 299.385153 < C/S temperature (K) = 0.728037 0.690117 < Pressure (GPa) = -0.504802 0.750022 < Cell parameter : a (A) = 9.225150 9.222326 < Cell parameter : b (A) = 9.224826 9.221687 < Cell parameter : c (A) = 9.226591 9.223377 < Cell angle : alpha (o) = 94.751987 94.745117 < Cell angle : beta (o) = 94.755916 94.750052 < Cell angle : gamma (o) = 94.743729 94.738916 < Cell volume : (A**3) = 776.615642 775.866330 --- > Kinetic energy (eV) = 1.351517 1.354448 > Potential energy (eV) = -1540.828474 -1540.477322 > Total energy (eV) = -1539.476957 -1539.122873 > Temperature (K) = 298.736900 299.384863 > C/S temperature (K) = 0.727714 0.689984 > Pressure (GPa) = -0.505354 0.749957 > Cell parameter : a (A) = 9.225149 9.222326 > Cell parameter : b (A) = 9.224825 9.221687 > Cell parameter : c (A) = 9.226587 9.223376 > Cell angle : alpha (o) = 94.751983 94.745111 > Cell angle : beta (o) = 94.755925 94.750049 > Cell angle : gamma (o) = 94.743763 94.738926 > Cell volume : (A**3) = 776.615202 775.866207 850,862c850,862 < Kinetic energy (eV) = 1.356502 1.354499 < Potential energy (eV) = -1540.726136 -1540.483253 < Total energy (eV) = -1539.369634 -1539.128754 < Temperature (K) = 299.838824 299.395955 < C/S temperature (K) = 0.663232 0.689477 < Pressure (GPa) = -1.044163 0.707443 < Cell parameter : a (A) = 9.224484 9.222378 < Cell parameter : b (A) = 9.223928 9.221740 < Cell parameter : c (A) = 9.226020 9.223440 < Cell angle : alpha (o) = 94.743394 94.745076 < Cell angle : beta (o) = 94.746511 94.749967 < Cell angle : gamma (o) = 94.736018 94.738847 < Cell volume : (A**3) = 776.467866 775.880652 --- > Kinetic energy (eV) = 1.356506 1.354497 > Potential energy (eV) = -1540.725805 -1540.483238 > Total energy (eV) = -1539.369300 -1539.128741 > Temperature (K) = 299.839575 299.395689 > C/S temperature (K) = 0.663181 0.689346 > Pressure (GPa) = -1.044841 0.707363 > Cell parameter : a (A) = 9.224483 9.222377 > Cell parameter : b (A) = 9.223927 9.221740 > Cell parameter : c (A) = 9.226017 9.223439 > Cell angle : alpha (o) = 94.743391 94.745070 > Cell angle : beta (o) = 94.746522 94.749965 > Cell angle : gamma (o) = 94.736047 94.738857 > Cell volume : (A**3) = 776.467311 775.880519 865,877c865,877 < Kinetic energy (eV) = 1.359463 1.354614 < Potential energy (eV) = -1541.186447 -1540.499606 < Total energy (eV) = -1539.826984 -1539.144992 < Temperature (K) = 300.493299 299.421475 < C/S temperature (K) = 0.806282 0.692194 < Pressure (GPa) = -1.073648 0.666199 < Cell parameter : a (A) = 9.223655 9.222407 < Cell parameter : b (A) = 9.222846 9.221766 < Cell parameter : c (A) = 9.225310 9.223483 < Cell angle : alpha (o) = 94.737816 94.744907 < Cell angle : beta (o) = 94.740756 94.749753 < Cell angle : gamma (o) = 94.729977 94.738640 < Cell volume : (A**3) = 776.268628 775.889675 --- > Kinetic energy (eV) = 1.359467 1.354613 > Potential energy (eV) = -1541.186504 -1540.499593 > Total energy (eV) = -1539.827037 -1539.144980 > Temperature (K) = 300.494184 299.421236 > C/S temperature (K) = 0.806387 0.692068 > Pressure (GPa) = -1.074065 0.666112 > Cell parameter : a (A) = 9.223653 9.222407 > Cell parameter : b (A) = 9.222845 9.221766 > Cell parameter : c (A) = 9.225306 9.223482 > Cell angle : alpha (o) = 94.737816 94.744901 > Cell angle : beta (o) = 94.740772 94.749752 > Cell angle : gamma (o) = 94.729997 94.738651 > Cell volume : (A**3) = 776.267969 775.889530 880,892c880,892 < Kinetic energy (eV) = 1.354659 1.354615 < Potential energy (eV) = -1541.283503 -1540.517422 < Total energy (eV) = -1539.928844 -1539.162807 < Temperature (K) = 299.431511 299.421703 < C/S temperature (K) = 0.908674 0.697114 < Pressure (GPa) = -0.810700 0.632780 < Cell parameter : a (A) = 9.223119 9.222424 < Cell parameter : b (A) = 9.222190 9.221776 < Cell parameter : c (A) = 9.224504 9.223507 < Cell angle : alpha (o) = 94.738488 94.744761 < Cell angle : beta (o) = 94.742156 94.749580 < Cell angle : gamma (o) = 94.732790 94.738507 < Cell volume : (A**3) = 776.094459 775.894329 --- > Kinetic energy (eV) = 1.354660 1.354614 > Potential energy (eV) = -1541.283748 -1540.517415 > Total energy (eV) = -1539.929089 -1539.162801 > Temperature (K) = 299.431551 299.421470 > C/S temperature (K) = 0.908622 0.696989 > Pressure (GPa) = -0.810788 0.632692 > Cell parameter : a (A) = 9.223116 9.222423 > Cell parameter : b (A) = 9.222188 9.221776 > Cell parameter : c (A) = 9.224500 9.223505 > Cell angle : alpha (o) = 94.738491 94.744755 > Cell angle : beta (o) = 94.742177 94.749579 > Cell angle : gamma (o) = 94.732804 94.738518 > Cell volume : (A**3) = 776.093755 775.894171 895,907c895,907 < Kinetic energy (eV) = 1.355056 1.354625 < Potential energy (eV) = -1541.136294 -1540.531175 < Total energy (eV) = -1539.781238 -1539.176550 < Temperature (K) = 299.519169 299.423869 < C/S temperature (K) = 0.851702 0.700549 < Pressure (GPa) = -0.495905 0.607792 < Cell parameter : a (A) = 9.222913 9.222434 < Cell parameter : b (A) = 9.222064 9.221782 < Cell parameter : c (A) = 9.223759 9.223512 < Cell angle : alpha (o) = 94.743588 94.744735 < Cell angle : beta (o) = 94.749278 94.749574 < Cell angle : gamma (o) = 94.743421 94.738617 < Cell volume : (A**3) = 775.975701 775.896137 --- > Kinetic energy (eV) = 1.355055 1.354624 > Potential energy (eV) = -1541.136478 -1540.531172 > Total energy (eV) = -1539.781423 -1539.176548 > Temperature (K) = 299.519011 299.423638 > C/S temperature (K) = 0.851826 0.700430 > Pressure (GPa) = -0.495740 0.607711 > Cell parameter : a (A) = 9.222910 9.222434 > Cell parameter : b (A) = 9.222063 9.221782 > Cell parameter : c (A) = 9.223756 9.223511 > Cell angle : alpha (o) = 94.743594 94.744729 > Cell angle : beta (o) = 94.749304 94.749573 > Cell angle : gamma (o) = 94.743434 94.738627 > Cell volume : (A**3) = 775.975005 775.895967 910,922c910,922 < Kinetic energy (eV) = 1.353654 1.354604 < Potential energy (eV) = -1541.073792 -1540.542971 < Total energy (eV) = -1539.720138 -1539.188367 < Temperature (K) = 299.209184 299.419202 < C/S temperature (K) = 0.792181 0.702541 < Pressure (GPa) = -0.289258 0.588344 < Cell parameter : a (A) = 9.222806 9.222443 < Cell parameter : b (A) = 9.222132 9.221790 < Cell parameter : c (A) = 9.223279 9.223507 < Cell angle : alpha (o) = 94.748262 94.744812 < Cell angle : beta (o) = 94.756235 94.749719 < Cell angle : gamma (o) = 94.752415 94.738916 < Cell volume : (A**3) = 775.906534 775.896363 --- > Kinetic energy (eV) = 1.353648 1.354603 > Potential energy (eV) = -1541.073777 -1540.542968 > Total energy (eV) = -1539.720129 -1539.188365 > Temperature (K) = 299.207876 299.418947 > C/S temperature (K) = 0.791591 0.702412 > Pressure (GPa) = -0.288919 0.588272 > Cell parameter : a (A) = 9.222804 9.222442 > Cell parameter : b (A) = 9.222131 9.221790 > Cell parameter : c (A) = 9.223276 9.223506 > Cell angle : alpha (o) = 94.748270 94.744806 > Cell angle : beta (o) = 94.756263 94.749719 > Cell angle : gamma (o) = 94.752431 94.738927 > Cell volume : (A**3) = 775.905884 775.896183 925,937c925,937 < Kinetic energy (eV) = 1.352618 1.354562 < Potential energy (eV) = -1540.830511 -1540.549089 < Total energy (eV) = -1539.477893 -1539.194527 < Temperature (K) = 298.980320 299.409864 < C/S temperature (K) = 0.789861 0.704399 < Pressure (GPa) = -0.307669 0.569318 < Cell parameter : a (A) = 9.222579 9.222445 < Cell parameter : b (A) = 9.221872 9.221791 < Cell parameter : c (A) = 9.223163 9.223500 < Cell angle : alpha (o) = 94.748521 94.744891 < Cell angle : beta (o) = 94.757243 94.749879 < Cell angle : gamma (o) = 94.750743 94.739168 < Cell volume : (A**3) = 775.856177 775.895508 --- > Kinetic energy (eV) = 1.352610 1.354560 > Potential energy (eV) = -1540.830261 -1540.549080 > Total energy (eV) = -1539.477651 -1539.194520 > Temperature (K) = 298.978421 299.409574 > C/S temperature (K) = 0.789262 0.704260 > Pressure (GPa) = -0.307288 0.569255 > Cell parameter : a (A) = 9.222576 9.222445 > Cell parameter : b (A) = 9.221871 9.221791 > Cell parameter : c (A) = 9.223160 9.223498 > Cell angle : alpha (o) = 94.748530 94.744886 > Cell angle : beta (o) = 94.757269 94.749879 > Cell angle : gamma (o) = 94.750763 94.739179 > Cell volume : (A**3) = 775.855594 775.895319 940,952c940,952 < Kinetic energy (eV) = 1.356169 1.354595 < Potential energy (eV) = -1540.723893 -1540.552730 < Total energy (eV) = -1539.367724 -1539.198135 < Temperature (K) = 299.765208 299.417267 < C/S temperature (K) = 0.852655 0.707487 < Pressure (GPa) = -0.451108 0.548109 < Cell parameter : a (A) = 9.222085 9.222438 < Cell parameter : b (A) = 9.221032 9.221776 < Cell parameter : c (A) = 9.223289 9.223495 < Cell angle : alpha (o) = 94.743191 94.744855 < Cell angle : beta (o) = 94.751064 94.749903 < Cell angle : gamma (o) = 94.736710 94.739117 < Cell volume : (A**3) = 775.786227 775.893232 --- > Kinetic energy (eV) = 1.356162 1.354594 > Potential energy (eV) = -1540.723488 -1540.552714 > Total energy (eV) = -1539.367327 -1539.198120 > Temperature (K) = 299.763539 299.416949 > C/S temperature (K) = 0.851518 0.707328 > Pressure (GPa) = -0.450993 0.548050 > Cell parameter : a (A) = 9.222083 9.222437 > Cell parameter : b (A) = 9.221032 9.221775 > Cell parameter : c (A) = 9.223287 9.223494 > Cell angle : alpha (o) = 94.743199 94.744851 > Cell angle : beta (o) = 94.751083 94.749904 > Cell angle : gamma (o) = 94.736733 94.739128 > Cell volume : (A**3) = 775.785694 775.893036 955,961c955,961 < Kinetic energy (eV) = 1.358022 1.354665 < Potential energy (eV) = -1540.868611 -1540.559177 < Total energy (eV) = -1539.510589 -1539.204512 < Temperature (K) = 300.174651 299.432724 < C/S temperature (K) = 0.881506 0.711039 < Pressure (GPa) = -0.348397 0.529867 < Cell parameter : a (A) = 9.221421 9.222417 --- > Kinetic energy (eV) = 1.358023 1.354664 > Potential energy (eV) = -1540.868537 -1540.559159 > Total energy (eV) = -1539.510513 -1539.204496 > Temperature (K) = 300.175010 299.432419 > C/S temperature (K) = 0.881094 0.710874 > Pressure (GPa) = -0.348602 0.529804 > Cell parameter : a (A) = 9.221418 9.222417 963,967c963,967 < Cell parameter : c (A) = 9.223490 9.223495 < Cell angle : alpha (o) = 94.734342 94.744641 < Cell angle : beta (o) = 94.741590 94.749734 < Cell angle : gamma (o) = 94.716737 94.738660 < Cell volume : (A**3) = 775.708861 775.889469 --- > Cell parameter : c (A) = 9.223487 9.223494 > Cell angle : alpha (o) = 94.734349 94.744636 > Cell angle : beta (o) = 94.741603 94.749735 > Cell angle : gamma (o) = 94.716761 94.738672 > Cell volume : (A**3) = 775.708320 775.889266 970,976c970,976 < Kinetic energy (eV) = 1.358112 1.354734 < Potential energy (eV) = -1541.106481 -1540.570123 < Total energy (eV) = -1539.748369 -1539.215389 < Temperature (K) = 300.194584 299.447961 < C/S temperature (K) = 0.859602 0.714010 < Pressure (GPa) = -0.181676 0.515666 < Cell parameter : a (A) = 9.220895 9.222387 --- > Kinetic energy (eV) = 1.358110 1.354733 > Potential energy (eV) = -1541.106739 -1540.570111 > Total energy (eV) = -1539.748629 -1539.215378 > Temperature (K) = 300.194174 299.447654 > C/S temperature (K) = 0.859087 0.713838 > Pressure (GPa) = -0.182112 0.515596 > Cell parameter : a (A) = 9.220891 9.222386 978,982c978,982 < Cell parameter : c (A) = 9.223683 9.223499 < Cell angle : alpha (o) = 94.727543 94.744299 < Cell angle : beta (o) = 94.734876 94.749437 < Cell angle : gamma (o) = 94.701702 94.737921 < Cell volume : (A**3) = 775.663246 775.884945 --- > Cell parameter : c (A) = 9.223680 9.223498 > Cell angle : alpha (o) = 94.727550 94.744294 > Cell angle : beta (o) = 94.734887 94.749438 > Cell angle : gamma (o) = 94.701728 94.737933 > Cell volume : (A**3) = 775.662645 775.884733 985,997c985,997 < Kinetic energy (eV) = 1.355921 1.354757 < Potential energy (eV) = -1541.248095 -1540.583417 < Total energy (eV) = -1539.892173 -1539.228659 < Temperature (K) = 299.710455 299.453108 < C/S temperature (K) = 0.831115 0.716306 < Pressure (GPa) = -0.284699 0.499998 < Cell parameter : a (A) = 9.220595 9.222352 < Cell parameter : b (A) = 9.219135 9.221642 < Cell parameter : c (A) = 9.223724 9.223503 < Cell angle : alpha (o) = 94.727001 94.743960 < Cell angle : beta (o) = 94.734856 94.749151 < Cell angle : gamma (o) = 94.698392 94.737146 < Cell volume : (A**3) = 775.624814 775.879844 --- > Kinetic energy (eV) = 1.355904 1.354755 > Potential energy (eV) = -1541.248336 -1540.583409 > Total energy (eV) = -1539.892432 -1539.228654 > Temperature (K) = 299.706601 299.452732 > C/S temperature (K) = 0.829377 0.716104 > Pressure (GPa) = -0.285184 0.499920 > Cell parameter : a (A) = 9.220590 9.222351 > Cell parameter : b (A) = 9.219136 9.221642 > Cell parameter : c (A) = 9.223719 9.223502 > Cell angle : alpha (o) = 94.727008 94.743956 > Cell angle : beta (o) = 94.734868 94.749152 > Cell angle : gamma (o) = 94.698419 94.737158 > Cell volume : (A**3) = 775.624123 775.879623 1000,1012c1000,1012 < Kinetic energy (eV) = 1.355682 1.354775 < Potential energy (eV) = -1541.223403 -1540.595724 < Total energy (eV) = -1539.867721 -1539.240949 < Temperature (K) = 299.657455 299.457038 < C/S temperature (K) = 0.910649 0.720044 < Pressure (GPa) = -0.464395 0.481496 < Cell parameter : a (A) = 9.220419 9.222314 < Cell parameter : b (A) = 9.218927 9.221590 < Cell parameter : c (A) = 9.223514 9.223504 < Cell angle : alpha (o) = 94.731201 94.743714 < Cell angle : beta (o) = 94.740227 94.748979 < Cell angle : gamma (o) = 94.704425 94.736517 < Cell volume : (A**3) = 775.555715 775.873611 --- > Kinetic energy (eV) = 1.355666 1.354773 > Potential energy (eV) = -1541.223020 -1540.595709 > Total energy (eV) = -1539.867354 -1539.240936 > Temperature (K) = 299.653952 299.456601 > C/S temperature (K) = 0.909659 0.719826 > Pressure (GPa) = -0.464597 0.481415 > Cell parameter : a (A) = 9.220415 9.222314 > Cell parameter : b (A) = 9.218928 9.221590 > Cell parameter : c (A) = 9.223509 9.223502 > Cell angle : alpha (o) = 94.731207 94.743710 > Cell angle : beta (o) = 94.740239 94.748981 > Cell angle : gamma (o) = 94.704453 94.736529 > Cell volume : (A**3) = 775.554954 775.873380 1015,1027c1015,1027 < Kinetic energy (eV) = 1.353877 1.354758 < Potential energy (eV) = -1541.082403 -1540.604907 < Total energy (eV) = -1539.728526 -1539.250149 < Temperature (K) = 299.258536 299.453292 < C/S temperature (K) = 0.914430 0.723711 < Pressure (GPa) = -0.523451 0.462590 < Cell parameter : a (A) = 9.220235 9.222275 < Cell parameter : b (A) = 9.218626 9.221534 < Cell parameter : c (A) = 9.223169 9.223497 < Cell angle : alpha (o) = 94.735304 94.743556 < Cell angle : beta (o) = 94.746166 94.748926 < Cell angle : gamma (o) = 94.711484 94.736044 < Cell volume : (A**3) = 775.464909 775.865899 --- > Kinetic energy (eV) = 1.353874 1.354756 > Potential energy (eV) = -1541.081573 -1540.604877 > Total energy (eV) = -1539.727699 -1539.250121 > Temperature (K) = 299.257941 299.452853 > C/S temperature (K) = 0.914343 0.723496 > Pressure (GPa) = -0.523202 0.462516 > Cell parameter : a (A) = 9.220231 9.222274 > Cell parameter : b (A) = 9.218627 9.221534 > Cell parameter : c (A) = 9.223164 9.223496 > Cell angle : alpha (o) = 94.735302 94.743552 > Cell angle : beta (o) = 94.746175 94.748928 > Cell angle : gamma (o) = 94.711515 94.736057 > Cell volume : (A**3) = 775.464153 775.865659 1030,1036c1030,1036 < Kinetic energy (eV) = 1.355176 1.354766 < Potential energy (eV) = -1540.909187 -1540.610541 < Total energy (eV) = -1539.554011 -1539.255776 < Temperature (K) = 299.545693 299.455003 < C/S temperature (K) = 0.783210 0.724813 < Pressure (GPa) = -0.615521 0.442684 < Cell parameter : a (A) = 9.219941 9.222232 --- > Kinetic energy (eV) = 1.355182 1.354764 > Potential energy (eV) = -1540.908473 -1540.610499 > Total energy (eV) = -1539.553292 -1539.255735 > Temperature (K) = 299.546919 299.454595 > C/S temperature (K) = 0.783132 0.724600 > Pressure (GPa) = -0.615077 0.442620 > Cell parameter : a (A) = 9.219937 9.222231 1038,1042c1038,1042 < Cell parameter : c (A) = 9.222727 9.223483 < Cell angle : alpha (o) = 94.736023 94.743416 < Cell angle : beta (o) = 94.748650 94.748921 < Cell angle : gamma (o) = 94.714418 94.735644 < Cell volume : (A**3) = 775.363160 775.856589 --- > Cell parameter : c (A) = 9.222722 9.223481 > Cell angle : alpha (o) = 94.736008 94.743412 > Cell angle : beta (o) = 94.748651 94.748923 > Cell angle : gamma (o) = 94.714447 94.735657 > Cell volume : (A**3) = 775.362472 775.856340 1045,1057c1045,1057 < Kinetic energy (eV) = 1.357088 1.354808 < Potential energy (eV) = -1541.078082 -1540.619042 < Total energy (eV) = -1539.720994 -1539.264234 < Temperature (K) = 299.968282 299.464336 < C/S temperature (K) = 0.785246 0.725912 < Pressure (GPa) = -0.624776 0.423342 < Cell parameter : a (A) = 9.219597 9.222184 < Cell parameter : b (A) = 9.217847 9.221407 < Cell parameter : c (A) = 9.222044 9.223457 < Cell angle : alpha (o) = 94.734275 94.743250 < Cell angle : beta (o) = 94.747183 94.748889 < Cell angle : gamma (o) = 94.716108 94.735289 < Cell volume : (A**3) = 775.245483 775.845478 --- > Kinetic energy (eV) = 1.357097 1.354806 > Potential energy (eV) = -1541.078445 -1540.619007 > Total energy (eV) = -1539.721348 -1539.264201 > Temperature (K) = 299.970351 299.463972 > C/S temperature (K) = 0.784948 0.725698 > Pressure (GPa) = -0.624366 0.423286 > Cell parameter : a (A) = 9.219593 9.222183 > Cell parameter : b (A) = 9.217848 9.221407 > Cell parameter : c (A) = 9.222040 9.223455 > Cell angle : alpha (o) = 94.734246 94.743245 > Cell angle : beta (o) = 94.747174 94.748891 > Cell angle : gamma (o) = 94.716128 94.735302 > Cell volume : (A**3) = 775.244875 775.845223 1060,1066c1060,1066 < Kinetic energy (eV) = 1.354096 1.354795 < Potential energy (eV) = -1541.072612 -1540.627142 < Total energy (eV) = -1539.718517 -1539.272346 < Temperature (K) = 299.306859 299.461524 < C/S temperature (K) = 0.916297 0.729312 < Pressure (GPa) = -0.139913 0.413326 < Cell parameter : a (A) = 9.219498 9.222136 --- > Kinetic energy (eV) = 1.354097 1.354794 > Potential energy (eV) = -1541.073698 -1540.627126 > Total energy (eV) = -1539.719601 -1539.272333 > Temperature (K) = 299.307138 299.461172 > C/S temperature (K) = 0.916352 0.729102 > Pressure (GPa) = -0.139531 0.413278 > Cell parameter : a (A) = 9.219494 9.222135 1068,1072c1068,1072 < Cell parameter : c (A) = 9.221334 9.223419 < Cell angle : alpha (o) = 94.733586 94.743077 < Cell angle : beta (o) = 94.744785 94.748816 < Cell angle : gamma (o) = 94.720949 94.735033 < Cell volume : (A**3) = 775.167143 775.833365 --- > Cell parameter : c (A) = 9.221330 9.223417 > Cell angle : alpha (o) = 94.733548 94.743072 > Cell angle : beta (o) = 94.744772 94.748818 > Cell angle : gamma (o) = 94.720955 94.735046 > Cell volume : (A**3) = 775.166608 775.833105 1075,1087c1075,1087 < Kinetic energy (eV) = 1.354360 1.354788 < Potential energy (eV) = -1540.797025 -1540.630122 < Total energy (eV) = -1539.442665 -1539.275334 < Temperature (K) = 299.365320 299.459836 < C/S temperature (K) = 0.912250 0.732521 < Pressure (GPa) = 0.596842 0.416523 < Cell parameter : a (A) = 9.219902 9.222097 < Cell parameter : b (A) = 9.218190 9.221287 < Cell parameter : c (A) = 9.221145 9.223379 < Cell angle : alpha (o) = 94.736421 94.742961 < Cell angle : beta (o) = 94.745379 94.748756 < Cell angle : gamma (o) = 94.728399 94.734916 < Cell volume : (A**3) = 775.208839 775.822409 --- > Kinetic energy (eV) = 1.354325 1.354785 > Potential energy (eV) = -1540.797346 -1540.630113 > Total energy (eV) = -1539.443021 -1539.275327 > Temperature (K) = 299.357600 299.459355 > C/S temperature (K) = 0.909497 0.732267 > Pressure (GPa) = 0.597311 0.416484 > Cell parameter : a (A) = 9.219898 9.222096 > Cell parameter : b (A) = 9.218191 9.221287 > Cell parameter : c (A) = 9.221142 9.223377 > Cell angle : alpha (o) = 94.736377 94.742955 > Cell angle : beta (o) = 94.745366 94.748757 > Cell angle : gamma (o) = 94.728393 94.734929 > Cell volume : (A**3) = 775.208377 775.822144 1090,1102c1090,1102 < Kinetic energy (eV) = 1.358481 1.354851 < Potential energy (eV) = -1540.877694 -1540.634391 < Total energy (eV) = -1539.519213 -1539.279539 < Temperature (K) = 300.276158 299.473910 < C/S temperature (K) = 0.818833 0.734009 < Pressure (GPa) = 0.863801 0.424160 < Cell parameter : a (A) = 9.220625 9.222072 < Cell parameter : b (A) = 9.218907 9.221246 < Cell parameter : c (A) = 9.221658 9.223349 < Cell angle : alpha (o) = 94.742127 94.742946 < Cell angle : beta (o) = 94.750758 94.748790 < Cell angle : gamma (o) = 94.734544 94.734910 < Cell volume : (A**3) = 775.351783 775.814294 --- > Kinetic energy (eV) = 1.358460 1.354849 > Potential energy (eV) = -1540.876240 -1540.634356 > Total energy (eV) = -1539.517780 -1539.279508 > Temperature (K) = 300.271645 299.473360 > C/S temperature (K) = 0.817854 0.733743 > Pressure (GPa) = 0.864344 0.424131 > Cell parameter : a (A) = 9.220620 9.222070 > Cell parameter : b (A) = 9.218909 9.221246 > Cell parameter : c (A) = 9.221655 9.223348 > Cell angle : alpha (o) = 94.742082 94.742940 > Cell angle : beta (o) = 94.750750 94.748791 > Cell angle : gamma (o) = 94.734528 94.734922 > Cell volume : (A**3) = 775.351418 775.814028 1105,1117c1105,1117 < Kinetic energy (eV) = 1.359907 1.354937 < Potential energy (eV) = -1541.282501 -1540.645375 < Total energy (eV) = -1539.922594 -1539.290438 < Temperature (K) = 300.591398 299.492851 < C/S temperature (K) = 0.847984 0.735941 < Pressure (GPa) = 0.501541 0.425401 < Cell parameter : a (A) = 9.221128 9.222056 < Cell parameter : b (A) = 9.219347 9.221214 < Cell parameter : c (A) = 9.222470 9.223335 < Cell angle : alpha (o) = 94.747119 94.743017 < Cell angle : beta (o) = 94.758048 94.748947 < Cell angle : gamma (o) = 94.735666 94.734923 < Cell volume : (A**3) = 775.482846 775.808677 --- > Kinetic energy (eV) = 1.359916 1.354935 > Potential energy (eV) = -1541.281248 -1540.645321 > Total energy (eV) = -1539.921333 -1539.290386 > Temperature (K) = 300.593308 299.492342 > C/S temperature (K) = 0.847242 0.735666 > Pressure (GPa) = 0.501682 0.425374 > Cell parameter : a (A) = 9.221123 9.222054 > Cell parameter : b (A) = 9.219350 9.221214 > Cell parameter : c (A) = 9.222468 9.223333 > Cell angle : alpha (o) = 94.747076 94.743010 > Cell angle : beta (o) = 94.758047 94.748948 > Cell angle : gamma (o) = 94.735641 94.734934 > Cell volume : (A**3) = 775.482556 775.808410 1120,1132c1120,1132 < Kinetic energy (eV) = 1.354538 1.354930 < Potential energy (eV) = -1541.453204 -1540.658839 < Total energy (eV) = -1540.098666 -1539.303909 < Temperature (K) = 299.404725 299.491382 < C/S temperature (K) = 0.932810 0.739222 < Pressure (GPa) = -0.022139 0.417918 < Cell parameter : a (A) = 9.221083 9.222039 < Cell parameter : b (A) = 9.219302 9.221182 < Cell parameter : c (A) = 9.223066 9.223330 < Cell angle : alpha (o) = 94.747818 94.743097 < Cell angle : beta (o) = 94.762041 94.749165 < Cell angle : gamma (o) = 94.730421 94.734848 < Cell volume : (A**3) = 775.526103 775.803967 --- > Kinetic energy (eV) = 1.354547 1.354928 > Potential energy (eV) = -1541.453808 -1540.658795 > Total energy (eV) = -1540.099261 -1539.303867 > Temperature (K) = 299.406742 299.490915 > C/S temperature (K) = 0.931409 0.738929 > Pressure (GPa) = -0.022838 0.417881 > Cell parameter : a (A) = 9.221078 9.222038 > Cell parameter : b (A) = 9.219304 9.221182 > Cell parameter : c (A) = 9.223064 9.223328 > Cell angle : alpha (o) = 94.747780 94.743089 > Cell angle : beta (o) = 94.762049 94.749167 > Cell angle : gamma (o) = 94.730393 94.734859 > Cell volume : (A**3) = 775.525765 775.803700 1135,1147c1135,1147 < Kinetic energy (eV) = 1.348813 1.354830 < Potential energy (eV) = -1540.916087 -1540.663056 < Total energy (eV) = -1539.567274 -1539.308226 < Temperature (K) = 298.139118 299.469214 < C/S temperature (K) = 0.885518 0.741620 < Pressure (GPa) = -0.426924 0.404090 < Cell parameter : a (A) = 9.220621 9.222016 < Cell parameter : b (A) = 9.218975 9.221146 < Cell parameter : c (A) = 9.223125 9.223327 < Cell angle : alpha (o) = 94.743349 94.743101 < Cell angle : beta (o) = 94.759309 94.749332 < Cell angle : gamma (o) = 94.721336 94.734626 < Cell volume : (A**3) = 775.484696 775.798733 --- > Kinetic energy (eV) = 1.348832 1.354828 > Potential energy (eV) = -1540.917878 -1540.663043 > Total energy (eV) = -1539.569045 -1539.308214 > Temperature (K) = 298.143427 299.468825 > C/S temperature (K) = 0.886348 0.741345 > Pressure (GPa) = -0.428015 0.404036 > Cell parameter : a (A) = 9.220614 9.222015 > Cell parameter : b (A) = 9.218976 9.221146 > Cell parameter : c (A) = 9.223123 9.223325 > Cell angle : alpha (o) = 94.743318 94.743093 > Cell angle : beta (o) = 94.759325 94.749333 > Cell angle : gamma (o) = 94.721316 94.734637 > Cell volume : (A**3) = 775.484174 775.798461 1150,1162c1150,1162 < Kinetic energy (eV) = 1.355663 1.354843 < Potential energy (eV) = -1540.529989 -1540.660910 < Total energy (eV) = -1539.174326 -1539.306067 < Temperature (K) = 299.653257 299.472182 < C/S temperature (K) = 0.773187 0.742130 < Pressure (GPa) = -0.853890 0.383859 < Cell parameter : a (A) = 9.220033 9.221984 < Cell parameter : b (A) = 9.218540 9.221103 < Cell parameter : c (A) = 9.222474 9.223313 < Cell angle : alpha (o) = 94.737146 94.743005 < Cell angle : beta (o) = 94.751002 94.749359 < Cell angle : gamma (o) = 94.714426 94.734300 < Cell volume : (A**3) = 775.370373 775.791824 --- > Kinetic energy (eV) = 1.355643 1.354841 > Potential energy (eV) = -1540.530648 -1540.660907 > Total energy (eV) = -1539.175006 -1539.306066 > Temperature (K) = 299.648845 299.471729 > C/S temperature (K) = 0.773156 0.741858 > Pressure (GPa) = -0.854287 0.383799 > Cell parameter : a (A) = 9.220027 9.221983 > Cell parameter : b (A) = 9.218541 9.221104 > Cell parameter : c (A) = 9.222472 9.223311 > Cell angle : alpha (o) = 94.737120 94.742997 > Cell angle : beta (o) = 94.751024 94.749360 > Cell angle : gamma (o) = 94.714427 94.734311 > Cell volume : (A**3) = 775.369692 775.791546 1165,1171c1165,1171 < Kinetic energy (eV) = 1.360740 1.354937 < Potential energy (eV) = -1540.918312 -1540.664996 < Total energy (eV) = -1539.557572 -1539.310059 < Temperature (K) = 300.775557 299.492871 < C/S temperature (K) = 0.806391 0.743150 < Pressure (GPa) = -1.180593 0.359118 < Cell parameter : a (A) = 9.219376 9.221943 --- > Kinetic energy (eV) = 1.360727 1.354935 > Potential energy (eV) = -1540.917452 -1540.664979 > Total energy (eV) = -1539.556725 -1539.310045 > Temperature (K) = 300.772702 299.492379 > C/S temperature (K) = 0.805785 0.742873 > Pressure (GPa) = -1.180059 0.359068 > Cell parameter : a (A) = 9.219371 9.221941 1173,1177c1173,1177 < Cell parameter : c (A) = 9.221311 9.223281 < Cell angle : alpha (o) = 94.734491 94.742870 < Cell angle : beta (o) = 94.743771 94.749270 < Cell angle : gamma (o) = 94.713812 94.733975 < Cell volume : (A**3) = 775.181612 775.782138 --- > Cell parameter : c (A) = 9.221308 9.223279 > Cell angle : alpha (o) = 94.734467 94.742861 > Cell angle : beta (o) = 94.743798 94.749272 > Cell angle : gamma (o) = 94.713834 94.733986 > Cell volume : (A**3) = 775.180946 775.781854 1180,1192c1180,1192 < Kinetic energy (eV) = 1.358108 1.354987 < Potential energy (eV) = -1541.328680 -1540.675366 < Total energy (eV) = -1539.970572 -1539.320379 < Temperature (K) = 300.193684 299.503821 < C/S temperature (K) = 0.907588 0.745719 < Pressure (GPa) = -1.091676 0.336547 < Cell parameter : a (A) = 9.218667 9.221892 < Cell parameter : b (A) = 9.217261 9.220994 < Cell parameter : c (A) = 9.220255 9.223234 < Cell angle : alpha (o) = 94.736492 94.742770 < Cell angle : beta (o) = 94.743002 94.749172 < Cell angle : gamma (o) = 94.717203 94.733713 < Cell volume : (A**3) = 774.968670 775.769428 --- > Kinetic energy (eV) = 1.358103 1.354984 > Potential energy (eV) = -1541.327716 -1540.675335 > Total energy (eV) = -1539.969612 -1539.320350 > Temperature (K) = 300.192755 299.503322 > C/S temperature (K) = 0.906373 0.745428 > Pressure (GPa) = -1.090966 0.336508 > Cell parameter : a (A) = 9.218663 9.221890 > Cell parameter : b (A) = 9.217262 9.220995 > Cell parameter : c (A) = 9.220252 9.223232 > Cell angle : alpha (o) = 94.736469 94.742761 > Cell angle : beta (o) = 94.743038 94.749175 > Cell angle : gamma (o) = 94.717234 94.733724 > Cell volume : (A**3) = 774.968127 775.769139 1195,1207c1195,1207 < Kinetic energy (eV) = 1.352773 1.354953 < Potential energy (eV) = -1541.215361 -1540.683674 < Total energy (eV) = -1539.862588 -1539.328721 < Temperature (K) = 299.014632 299.496295 < C/S temperature (K) = 0.918918 0.748384 < Pressure (GPa) = -0.665934 0.321194 < Cell parameter : a (A) = 9.218108 9.221833 < Cell parameter : b (A) = 9.216667 9.220928 < Cell parameter : c (A) = 9.219656 9.223179 < Cell angle : alpha (o) = 94.740372 94.742733 < Cell angle : beta (o) = 94.747354 94.749144 < Cell angle : gamma (o) = 94.721663 94.733528 < Cell volume : (A**3) = 774.805859 775.754604 --- > Kinetic energy (eV) = 1.352731 1.354950 > Potential energy (eV) = -1541.215241 -1540.683641 > Total energy (eV) = -1539.862510 -1539.328691 > Temperature (K) = 299.005256 299.495660 > C/S temperature (K) = 0.912682 0.748001 > Pressure (GPa) = -0.665625 0.321160 > Cell parameter : a (A) = 9.218105 9.221832 > Cell parameter : b (A) = 9.216668 9.220928 > Cell parameter : c (A) = 9.219654 9.223177 > Cell angle : alpha (o) = 94.740347 94.742724 > Cell angle : beta (o) = 94.747398 94.749147 > Cell angle : gamma (o) = 94.721693 94.733539 > Cell volume : (A**3) = 774.805418 775.754313 1210,1222c1210,1222 < Kinetic energy (eV) = 1.354197 1.354941 < Potential energy (eV) = -1540.892703 -1540.686841 < Total energy (eV) = -1539.538506 -1539.331900 < Temperature (K) = 299.329201 299.493763 < C/S temperature (K) = 0.864212 0.750139 < Pressure (GPa) = -0.310426 0.311658 < Cell parameter : a (A) = 9.217825 9.221773 < Cell parameter : b (A) = 9.216399 9.220859 < Cell parameter : c (A) = 9.219375 9.223121 < Cell angle : alpha (o) = 94.742463 94.742729 < Cell angle : beta (o) = 94.752145 94.749189 < Cell angle : gamma (o) = 94.726469 94.733421 < Cell volume : (A**3) = 774.721520 775.738951 --- > Kinetic energy (eV) = 1.354180 1.354938 > Potential energy (eV) = -1540.893185 -1540.686816 > Total energy (eV) = -1539.539006 -1539.331878 > Temperature (K) = 299.325434 299.493081 > C/S temperature (K) = 0.862337 0.749733 > Pressure (GPa) = -0.310270 0.311628 > Cell parameter : a (A) = 9.217822 9.221771 > Cell parameter : b (A) = 9.216400 9.220859 > Cell parameter : c (A) = 9.219373 9.223119 > Cell angle : alpha (o) = 94.742434 94.742720 > Cell angle : beta (o) = 94.752191 94.749193 > Cell angle : gamma (o) = 94.726493 94.733432 > Cell volume : (A**3) = 774.721109 775.738658 1225,1237c1225,1237 < Kinetic energy (eV) = 1.357001 1.354972 < Potential energy (eV) = -1540.924894 -1540.690394 < Total energy (eV) = -1539.567893 -1539.335422 < Temperature (K) = 299.949129 299.500560 < C/S temperature (K) = 0.835426 0.751411 < Pressure (GPa) = -0.275738 0.302911 < Cell parameter : a (A) = 9.217626 9.221711 < Cell parameter : b (A) = 9.216409 9.220793 < Cell parameter : c (A) = 9.218986 9.223060 < Cell angle : alpha (o) = 94.739767 94.742685 < Cell angle : beta (o) = 94.752517 94.749239 < Cell angle : gamma (o) = 94.730241 94.733373 < Cell volume : (A**3) = 774.671126 775.723013 --- > Kinetic energy (eV) = 1.356989 1.354969 > Potential energy (eV) = -1540.924899 -1540.690369 > Total energy (eV) = -1539.567910 -1539.335401 > Temperature (K) = 299.946327 299.499846 > C/S temperature (K) = 0.834577 0.751000 > Pressure (GPa) = -0.275166 0.302889 > Cell parameter : a (A) = 9.217623 9.221709 > Cell parameter : b (A) = 9.216411 9.220793 > Cell parameter : c (A) = 9.218984 9.223058 > Cell angle : alpha (o) = 94.739731 94.742675 > Cell angle : beta (o) = 94.752561 94.749244 > Cell angle : gamma (o) = 94.730258 94.733385 > Cell volume : (A**3) = 774.670783 775.722720 1240,1252c1240,1252 < Kinetic energy (eV) = 1.357978 1.355016 < Potential energy (eV) = -1541.085120 -1540.696199 < Total energy (eV) = -1539.727142 -1539.341182 < Temperature (K) = 300.165121 299.510333 < C/S temperature (K) = 0.894017 0.753509 < Pressure (GPa) = -0.158976 0.296136 < Cell parameter : a (A) = 9.217402 9.221647 < Cell parameter : b (A) = 9.216574 9.220731 < Cell parameter : c (A) = 9.218370 9.222991 < Cell angle : alpha (o) = 94.733173 94.742545 < Cell angle : beta (o) = 94.747497 94.749213 < Cell angle : gamma (o) = 94.731558 94.733347 < Cell volume : (A**3) = 774.627069 775.706896 --- > Kinetic energy (eV) = 1.357973 1.355013 > Potential energy (eV) = -1541.085201 -1540.696176 > Total energy (eV) = -1539.727227 -1539.341163 > Temperature (K) = 300.164024 299.509613 > C/S temperature (K) = 0.892808 0.753085 > Pressure (GPa) = -0.158694 0.296118 > Cell parameter : a (A) = 9.217399 9.221646 > Cell parameter : b (A) = 9.216576 9.220731 > Cell parameter : c (A) = 9.218367 9.222989 > Cell angle : alpha (o) = 94.733130 94.742535 > Cell angle : beta (o) = 94.747535 94.749219 > Cell angle : gamma (o) = 94.731567 94.733358 > Cell volume : (A**3) = 774.626819 775.706604 1255,1267c1255,1267 < Kinetic energy (eV) = 1.357069 1.355046 < Potential energy (eV) = -1541.235561 -1540.704015 < Total energy (eV) = -1539.878492 -1539.348970 < Temperature (K) = 299.964175 299.516910 < C/S temperature (K) = 0.952044 0.756386 < Pressure (GPa) = 0.209959 0.294886 < Cell parameter : a (A) = 9.217403 9.221586 < Cell parameter : b (A) = 9.216917 9.220675 < Cell parameter : c (A) = 9.217858 9.222916 < Cell angle : alpha (o) = 94.727598 94.742329 < Cell angle : beta (o) = 94.740596 94.749089 < Cell angle : gamma (o) = 94.731184 94.733315 < Cell volume : (A**3) = 774.628895 775.691273 --- > Kinetic energy (eV) = 1.357048 1.355042 > Potential energy (eV) = -1541.236115 -1540.704001 > Total energy (eV) = -1539.879066 -1539.348959 > Temperature (K) = 299.959513 299.516133 > C/S temperature (K) = 0.949924 0.755938 > Pressure (GPa) = 0.209692 0.294865 > Cell parameter : a (A) = 9.217400 9.221584 > Cell parameter : b (A) = 9.216919 9.220676 > Cell parameter : c (A) = 9.217856 9.222914 > Cell angle : alpha (o) = 94.727548 94.742318 > Cell angle : beta (o) = 94.740631 94.749094 > Cell angle : gamma (o) = 94.731185 94.733326 > Cell volume : (A**3) = 774.628641 775.690981 1270,1282c1270,1282 < Kinetic energy (eV) = 1.354070 1.355032 < Potential energy (eV) = -1541.111970 -1540.709843 < Total energy (eV) = -1539.757900 -1539.354811 < Temperature (K) = 299.301307 299.513830 < C/S temperature (K) = 0.934783 0.758934 < Pressure (GPa) = 0.506800 0.297888 < Cell parameter : a (A) = 9.217746 9.221531 < Cell parameter : b (A) = 9.217376 9.220628 < Cell parameter : c (A) = 9.217791 9.222843 < Cell angle : alpha (o) = 94.726709 94.742105 < Cell angle : beta (o) = 94.736529 94.748909 < Cell angle : gamma (o) = 94.730773 94.733279 < Cell volume : (A**3) = 774.697297 775.677073 --- > Kinetic energy (eV) = 1.354034 1.355028 > Potential energy (eV) = -1541.111936 -1540.709828 > Total energy (eV) = -1539.757902 -1539.354801 > Temperature (K) = 299.293216 299.512949 > C/S temperature (K) = 0.931631 0.758448 > Pressure (GPa) = 0.506499 0.297863 > Cell parameter : a (A) = 9.217743 9.221529 > Cell parameter : b (A) = 9.217378 9.220629 > Cell parameter : c (A) = 9.217789 9.222841 > Cell angle : alpha (o) = 94.726654 94.742094 > Cell angle : beta (o) = 94.736563 94.748915 > Cell angle : gamma (o) = 94.730761 94.733290 > Cell volume : (A**3) = 774.696982 775.676781 1285,1297c1285,1297 < Kinetic energy (eV) = 1.355087 1.355033 < Potential energy (eV) = -1540.937294 -1540.713047 < Total energy (eV) = -1539.582207 -1539.358014 < Temperature (K) = 299.525951 299.514001 < C/S temperature (K) = 0.864592 0.760423 < Pressure (GPa) = 0.429691 0.299710 < Cell parameter : a (A) = 9.218163 9.221484 < Cell parameter : b (A) = 9.217716 9.220587 < Cell parameter : c (A) = 9.218167 9.222777 < Cell angle : alpha (o) = 94.729917 94.741934 < Cell angle : beta (o) = 94.736974 94.748741 < Cell angle : gamma (o) = 94.730571 94.733241 < Cell volume : (A**3) = 774.788158 775.664554 --- > Kinetic energy (eV) = 1.355087 1.355029 > Potential energy (eV) = -1540.936471 -1540.713021 > Total energy (eV) = -1539.581384 -1539.357992 > Temperature (K) = 299.526032 299.513133 > C/S temperature (K) = 0.864717 0.759944 > Pressure (GPa) = 0.429318 0.299680 > Cell parameter : a (A) = 9.218158 9.221482 > Cell parameter : b (A) = 9.217716 9.220588 > Cell parameter : c (A) = 9.218166 9.222775 > Cell angle : alpha (o) = 94.729862 94.741922 > Cell angle : beta (o) = 94.737008 94.748747 > Cell angle : gamma (o) = 94.730542 94.733251 > Cell volume : (A**3) = 774.787784 775.664260 1300,1312c1300,1312 < Kinetic energy (eV) = 1.355980 1.355046 < Potential energy (eV) = -1540.910318 -1540.715787 < Total energy (eV) = -1539.554338 -1539.360741 < Temperature (K) = 299.723496 299.516910 < C/S temperature (K) = 0.891079 0.762237 < Pressure (GPa) = 0.119391 0.297186 < Cell parameter : a (A) = 9.218297 9.221439 < Cell parameter : b (A) = 9.217782 9.220548 < Cell parameter : c (A) = 9.218688 9.222720 < Cell angle : alpha (o) = 94.734645 94.741833 < Cell angle : beta (o) = 94.740518 94.748627 < Cell angle : gamma (o) = 94.729926 94.733195 < Cell volume : (A**3) = 774.839441 775.653094 --- > Kinetic energy (eV) = 1.355993 1.355042 > Potential energy (eV) = -1540.909846 -1540.715754 > Total energy (eV) = -1539.553854 -1539.360712 > Temperature (K) = 299.726232 299.516093 > C/S temperature (K) = 0.891181 0.761767 > Pressure (GPa) = 0.118135 0.297139 > Cell parameter : a (A) = 9.218291 9.221437 > Cell parameter : b (A) = 9.217782 9.220549 > Cell parameter : c (A) = 9.218687 9.222718 > Cell angle : alpha (o) = 94.734594 94.741820 > Cell angle : beta (o) = 94.740551 94.748634 > Cell angle : gamma (o) = 94.729887 94.733204 > Cell volume : (A**3) = 774.838929 775.652797 1315,1327c1315,1327 < Kinetic energy (eV) = 1.357826 1.355084 < Potential energy (eV) = -1540.957275 -1540.719095 < Total energy (eV) = -1539.599448 -1539.364011 < Temperature (K) = 300.131523 299.525330 < C/S temperature (K) = 0.942438 0.764706 < Pressure (GPa) = -0.230347 0.289962 < Cell parameter : a (A) = 9.218066 9.221393 < Cell parameter : b (A) = 9.217698 9.220509 < Cell parameter : c (A) = 9.218999 9.222669 < Cell angle : alpha (o) = 94.738047 94.741781 < Cell angle : beta (o) = 94.744889 94.748576 < Cell angle : gamma (o) = 94.728878 94.733136 < Cell volume : (A**3) = 774.830772 775.641829 --- > Kinetic energy (eV) = 1.357845 1.355081 > Potential energy (eV) = -1540.957880 -1540.719071 > Total energy (eV) = -1539.600035 -1539.363991 > Temperature (K) = 300.135600 299.524579 > C/S temperature (K) = 0.943691 0.764259 > Pressure (GPa) = -0.232320 0.289889 > Cell parameter : a (A) = 9.218059 9.221391 > Cell parameter : b (A) = 9.217696 9.220510 > Cell parameter : c (A) = 9.218997 9.222667 > Cell angle : alpha (o) = 94.738002 94.741768 > Cell angle : beta (o) = 94.744923 94.748583 > Cell angle : gamma (o) = 94.728839 94.733145 > Cell volume : (A**3) = 774.829954 775.641525 1330,1342c1330,1342 < Kinetic energy (eV) = 1.357256 1.355113 < Potential energy (eV) = -1541.107416 -1540.724342 < Total energy (eV) = -1539.750160 -1539.369229 < Temperature (K) = 300.005447 299.531818 < C/S temperature (K) = 0.886477 0.766351 < Pressure (GPa) = -0.594469 0.278038 < Cell parameter : a (A) = 9.217542 9.221341 < Cell parameter : b (A) = 9.217494 9.220469 < Cell parameter : c (A) = 9.218849 9.222618 < Cell angle : alpha (o) = 94.737861 94.741728 < Cell angle : beta (o) = 94.747637 94.748563 < Cell angle : gamma (o) = 94.727615 94.733061 < Cell volume : (A**3) = 774.755424 775.629851 --- > Kinetic energy (eV) = 1.357230 1.355110 > Potential energy (eV) = -1541.108042 -1540.724327 > Total energy (eV) = -1539.750813 -1539.369218 > Temperature (K) = 299.999586 299.530998 > C/S temperature (K) = 0.884224 0.765880 > Pressure (GPa) = -0.595579 0.277952 > Cell parameter : a (A) = 9.217534 9.221339 > Cell parameter : b (A) = 9.217491 9.220469 > Cell parameter : c (A) = 9.218847 9.222616 > Cell angle : alpha (o) = 94.737822 94.741714 > Cell angle : beta (o) = 94.747681 94.748571 > Cell angle : gamma (o) = 94.727580 94.733069 > Cell volume : (A**3) = 774.754303 775.629536 1345,1357c1345,1357 < Kinetic energy (eV) = 1.356364 1.355130 < Potential energy (eV) = -1541.178697 -1540.730400 < Total energy (eV) = -1539.822333 -1539.375270 < Temperature (K) = 299.808337 299.535505 < C/S temperature (K) = 0.880366 0.767872 < Pressure (GPa) = -0.700158 0.265040 < Cell parameter : a (A) = 9.216886 9.221282 < Cell parameter : b (A) = 9.217079 9.220423 < Cell parameter : c (A) = 9.218387 9.222561 < Cell angle : alpha (o) = 94.735335 94.741642 < Cell angle : beta (o) = 94.747818 94.748553 < Cell angle : gamma (o) = 94.725587 94.732961 < Cell volume : (A**3) = 774.631904 775.616545 --- > Kinetic energy (eV) = 1.356349 1.355126 > Potential energy (eV) = -1541.178306 -1540.730381 > Total energy (eV) = -1539.821957 -1539.375254 > Temperature (K) = 299.804980 299.534651 > C/S temperature (K) = 0.880059 0.767403 > Pressure (GPa) = -0.699947 0.264957 > Cell parameter : a (A) = 9.216879 9.221280 > Cell parameter : b (A) = 9.217075 9.220423 > Cell parameter : c (A) = 9.218384 9.222559 > Cell angle : alpha (o) = 94.735299 94.741629 > Cell angle : beta (o) = 94.747881 94.748561 > Cell angle : gamma (o) = 94.725556 94.732969 > Cell volume : (A**3) = 774.630709 775.616218 1360,1372c1360,1372 < Kinetic energy (eV) = 1.354851 1.355126 < Potential energy (eV) = -1541.140975 -1540.735803 < Total energy (eV) = -1539.786123 -1539.380676 < Temperature (K) = 299.473902 299.534694 < C/S temperature (K) = 0.921131 0.769888 < Pressure (GPa) = -0.359269 0.256860 < Cell parameter : a (A) = 9.216425 9.221218 < Cell parameter : b (A) = 9.216621 9.220373 < Cell parameter : c (A) = 9.218023 9.222502 < Cell angle : alpha (o) = 94.734007 94.741542 < Cell angle : beta (o) = 94.746703 94.748529 < Cell angle : gamma (o) = 94.723728 94.732840 < Cell volume : (A**3) = 774.529404 775.602240 --- > Kinetic energy (eV) = 1.354840 1.355122 > Potential energy (eV) = -1541.139719 -1540.735767 > Total energy (eV) = -1539.784878 -1539.380644 > Temperature (K) = 299.471509 299.533820 > C/S temperature (K) = 0.920090 0.769412 > Pressure (GPa) = -0.358633 0.256786 > Cell parameter : a (A) = 9.216419 9.221216 > Cell parameter : b (A) = 9.216616 9.220373 > Cell parameter : c (A) = 9.218022 9.222500 > Cell angle : alpha (o) = 94.733973 94.741528 > Cell angle : beta (o) = 94.746788 94.748538 > Cell angle : gamma (o) = 94.723703 94.732847 > Cell volume : (A**3) = 774.528305 775.601903 1375,1387c1375,1387 < Kinetic energy (eV) = 1.354546 1.355119 < Potential energy (eV) = -1540.921723 -1540.738217 < Total energy (eV) = -1539.567178 -1539.383099 < Temperature (K) = 299.406340 299.533027 < C/S temperature (K) = 0.925409 0.771908 < Pressure (GPa) = 0.115035 0.255024 < Cell parameter : a (A) = 9.216426 9.221156 < Cell parameter : b (A) = 9.216463 9.220322 < Cell parameter : c (A) = 9.217950 9.222442 < Cell angle : alpha (o) = 94.735184 94.741459 < Cell angle : beta (o) = 94.745308 94.748487 < Cell angle : gamma (o) = 94.724845 94.732736 < Cell volume : (A**3) = 774.508893 775.588041 --- > Kinetic energy (eV) = 1.354574 1.355115 > Potential energy (eV) = -1540.921391 -1540.738177 > Total energy (eV) = -1539.566817 -1539.383062 > Temperature (K) = 299.412530 299.532245 > C/S temperature (K) = 0.927105 0.771460 > Pressure (GPa) = 0.115001 0.254951 > Cell parameter : a (A) = 9.216421 9.221153 > Cell parameter : b (A) = 9.216456 9.220323 > Cell parameter : c (A) = 9.217949 9.222441 > Cell angle : alpha (o) = 94.735152 94.741445 > Cell angle : beta (o) = 94.745411 94.748497 > Cell angle : gamma (o) = 94.724827 94.732743 > Cell volume : (A**3) = 774.507863 775.587695 1390,1402c1390,1402 < Kinetic energy (eV) = 1.358438 1.355161 < Potential energy (eV) = -1540.977055 -1540.741279 < Total energy (eV) = -1539.618617 -1539.386118 < Temperature (K) = 300.266736 299.542434 < C/S temperature (K) = 0.854939 0.772972 < Pressure (GPa) = 0.186310 0.254132 < Cell parameter : a (A) = 9.216719 9.221099 < Cell parameter : b (A) = 9.216632 9.220275 < Cell parameter : c (A) = 9.217963 9.222385 < Cell angle : alpha (o) = 94.737276 94.741406 < Cell angle : beta (o) = 94.742975 94.748416 < Cell angle : gamma (o) = 94.729225 94.732691 < Cell volume : (A**3) = 774.543766 775.574653 --- > Kinetic energy (eV) = 1.358427 1.355158 > Potential energy (eV) = -1540.978231 -1540.741255 > Total energy (eV) = -1539.619804 -1539.386097 > Temperature (K) = 300.264246 299.541630 > C/S temperature (K) = 0.852948 0.772505 > Pressure (GPa) = 0.185852 0.254054 > Cell parameter : a (A) = 9.216715 9.221096 > Cell parameter : b (A) = 9.216625 9.220275 > Cell parameter : c (A) = 9.217962 9.222383 > Cell angle : alpha (o) = 94.737248 94.741391 > Cell angle : beta (o) = 94.743088 94.748428 > Cell angle : gamma (o) = 94.729209 94.732698 > Cell volume : (A**3) = 774.542678 775.574297 1405,1417c1405,1417 < Kinetic energy (eV) = 1.356589 1.355179 < Potential energy (eV) = -1541.192758 -1540.746994 < Total energy (eV) = -1539.836168 -1539.391815 < Temperature (K) = 299.858104 299.546430 < C/S temperature (K) = 0.869037 0.774188 < Pressure (GPa) = -0.049137 0.250289 < Cell parameter : a (A) = 9.216904 9.221046 < Cell parameter : b (A) = 9.216812 9.220231 < Cell parameter : c (A) = 9.217764 9.222327 < Cell angle : alpha (o) = 94.737635 94.741358 < Cell angle : beta (o) = 94.739050 94.748298 < Cell angle : gamma (o) = 94.732992 94.732695 < Cell volume : (A**3) = 774.557502 775.561777 --- > Kinetic energy (eV) = 1.356549 1.355175 > Potential energy (eV) = -1541.193559 -1540.746980 > Total energy (eV) = -1539.837010 -1539.391805 > Temperature (K) = 299.849161 299.545523 > C/S temperature (K) = 0.865444 0.773681 > Pressure (GPa) = -0.048699 0.250217 > Cell parameter : a (A) = 9.216901 9.221043 > Cell parameter : b (A) = 9.216805 9.220231 > Cell parameter : c (A) = 9.217762 9.222325 > Cell angle : alpha (o) = 94.737608 94.741344 > Cell angle : beta (o) = 94.739170 94.748311 > Cell angle : gamma (o) = 94.732971 94.732701 > Cell volume : (A**3) = 774.556397 775.561413 1420,1432c1420,1432 < Kinetic energy (eV) = 1.354676 1.355173 < Potential energy (eV) = -1541.124431 -1540.751712 < Total energy (eV) = -1539.769755 -1539.396539 < Temperature (K) = 299.435105 299.545038 < C/S temperature (K) = 0.897756 0.775733 < Pressure (GPa) = -0.227456 0.244325 < Cell parameter : a (A) = 9.216897 9.220994 < Cell parameter : b (A) = 9.216834 9.220189 < Cell parameter : c (A) = 9.217331 9.222264 < Cell angle : alpha (o) = 94.734436 94.741272 < Cell angle : beta (o) = 94.734426 94.748124 < Cell angle : gamma (o) = 94.733693 94.732707 < Cell volume : (A**3) = 774.531086 775.548894 --- > Kinetic energy (eV) = 1.354638 1.355169 > Potential energy (eV) = -1541.123713 -1540.751689 > Total energy (eV) = -1539.769076 -1539.396521 > Temperature (K) = 299.426691 299.544037 > C/S temperature (K) = 0.895218 0.775200 > Pressure (GPa) = -0.225712 0.244277 > Cell parameter : a (A) = 9.216895 9.220991 > Cell parameter : b (A) = 9.216827 9.220189 > Cell parameter : c (A) = 9.217330 9.222262 > Cell angle : alpha (o) = 94.734409 94.741257 > Cell angle : beta (o) = 94.734554 94.748139 > Cell angle : gamma (o) = 94.733664 94.732713 > Cell volume : (A**3) = 774.530173 775.548522 1435,1447c1435,1447 < Kinetic energy (eV) = 1.354721 1.355168 < Potential energy (eV) = -1540.970501 -1540.754413 < Total energy (eV) = -1539.615780 -1539.399246 < Temperature (K) = 299.445085 299.543804 < C/S temperature (K) = 0.902897 0.777303 < Pressure (GPa) = -0.342774 0.237093 < Cell parameter : a (A) = 9.216756 9.220941 < Cell parameter : b (A) = 9.216657 9.220145 < Cell parameter : c (A) = 9.216861 9.222197 < Cell angle : alpha (o) = 94.727927 94.741107 < Cell angle : beta (o) = 94.730778 94.747910 < Cell angle : gamma (o) = 94.732067 94.732699 < Cell volume : (A**3) = 774.479394 775.535690 --- > Kinetic energy (eV) = 1.354714 1.355163 > Potential energy (eV) = -1540.968739 -1540.754369 > Total energy (eV) = -1539.614025 -1539.399206 > Temperature (K) = 299.443584 299.542797 > C/S temperature (K) = 0.902144 0.776767 > Pressure (GPa) = -0.339758 0.237082 > Cell parameter : a (A) = 9.216757 9.220939 > Cell parameter : b (A) = 9.216650 9.220145 > Cell parameter : c (A) = 9.216862 9.222196 > Cell angle : alpha (o) = 94.727901 94.741092 > Cell angle : beta (o) = 94.730920 94.747926 > Cell angle : gamma (o) = 94.732032 94.732705 > Cell volume : (A**3) = 774.478919 775.535317 1450,1462c1450,1462 < Kinetic energy (eV) = 1.357230 1.355193 < Potential energy (eV) = -1540.926197 -1540.756508 < Total energy (eV) = -1539.568967 -1539.401316 < Temperature (K) = 299.999680 299.549364 < C/S temperature (K) = 0.888495 0.778659 < Pressure (GPa) = -0.456148 0.228661 < Cell parameter : a (A) = 9.216433 9.220886 < Cell parameter : b (A) = 9.216222 9.220097 < Cell parameter : c (A) = 9.216589 9.222129 < Cell angle : alpha (o) = 94.721399 94.740866 < Cell angle : beta (o) = 94.729225 94.747682 < Cell angle : gamma (o) = 94.728616 94.732650 < Cell volume : (A**3) = 774.407037 775.521926 --- > Kinetic energy (eV) = 1.357242 1.355188 > Potential energy (eV) = -1540.925622 -1540.756457 > Total energy (eV) = -1539.568380 -1539.401269 > Temperature (K) = 300.002266 299.548400 > C/S temperature (K) = 0.887592 0.778119 > Pressure (GPa) = -0.452995 0.228689 > Cell parameter : a (A) = 9.216436 9.220884 > Cell parameter : b (A) = 9.216216 9.220097 > Cell parameter : c (A) = 9.216594 9.222127 > Cell angle : alpha (o) = 94.721377 94.740852 > Cell angle : beta (o) = 94.729388 94.747700 > Cell angle : gamma (o) = 94.728580 94.732655 > Cell volume : (A**3) = 774.407144 775.521559 1465,1477c1465,1477 < Kinetic energy (eV) = 1.359005 1.355239 < Potential energy (eV) = -1541.180260 -1540.761614 < Total energy (eV) = -1539.821255 -1539.406375 < Temperature (K) = 300.392102 299.559517 < C/S temperature (K) = 0.909400 0.780234 < Pressure (GPa) = -0.472965 0.220233 < Cell parameter : a (A) = 9.215930 9.220827 < Cell parameter : b (A) = 9.215630 9.220044 < Cell parameter : c (A) = 9.216566 9.222062 < Cell angle : alpha (o) = 94.719371 94.740607 < Cell angle : beta (o) = 94.729908 94.747468 < Cell angle : gamma (o) = 94.724441 94.732551 < Cell volume : (A**3) = 774.319879 775.507443 --- > Kinetic energy (eV) = 1.359007 1.355234 > Potential energy (eV) = -1541.180994 -1540.761572 > Total energy (eV) = -1539.821986 -1539.406338 > Temperature (K) = 300.392577 299.558571 > C/S temperature (K) = 0.909066 0.779697 > Pressure (GPa) = -0.470950 0.220284 > Cell parameter : a (A) = 9.215935 9.220825 > Cell parameter : b (A) = 9.215625 9.220043 > Cell parameter : c (A) = 9.216575 9.222060 > Cell angle : alpha (o) = 94.719354 94.740593 > Cell angle : beta (o) = 94.730095 94.747488 > Cell angle : gamma (o) = 94.724407 94.732555 > Cell volume : (A**3) = 774.320467 775.507088 1480,1492c1480,1492 < Kinetic energy (eV) = 1.354597 1.355231 < Potential energy (eV) = -1541.227123 -1540.767155 < Total energy (eV) = -1539.872526 -1539.411924 < Temperature (K) = 299.417736 299.557829 < C/S temperature (K) = 0.947289 0.782223 < Pressure (GPa) = -0.243330 0.214734 < Cell parameter : a (A) = 9.215526 9.220764 < Cell parameter : b (A) = 9.215206 9.219986 < Cell parameter : c (A) = 9.216631 9.221997 < Cell angle : alpha (o) = 94.722956 94.740397 < Cell angle : beta (o) = 94.731781 94.747281 < Cell angle : gamma (o) = 94.722932 94.732436 < Cell volume : (A**3) = 774.250932 775.492485 --- > Kinetic energy (eV) = 1.354596 1.355227 > Potential energy (eV) = -1541.227579 -1540.767120 > Total energy (eV) = -1539.872984 -1539.411893 > Temperature (K) = 299.417371 299.556890 > C/S temperature (K) = 0.948159 0.781702 > Pressure (GPa) = -0.242467 0.214795 > Cell parameter : a (A) = 9.215533 9.220762 > Cell parameter : b (A) = 9.215201 9.219986 > Cell parameter : c (A) = 9.216641 9.221996 > Cell angle : alpha (o) = 94.722936 94.740382 > Cell angle : beta (o) = 94.731986 94.747304 > Cell angle : gamma (o) = 94.722897 94.732440 > Cell volume : (A**3) = 774.251769 775.492144 1495,1507c1495,1507 < Kinetic energy (eV) = 1.354471 1.355222 < Potential energy (eV) = -1540.973699 -1540.769585 < Total energy (eV) = -1539.619228 -1539.414363 < Temperature (K) = 299.389770 299.555852 < C/S temperature (K) = 0.915883 0.783795 < Pressure (GPa) = 0.084720 0.213208 < Cell parameter : a (A) = 9.215482 9.220701 < Cell parameter : b (A) = 9.215173 9.219929 < Cell parameter : c (A) = 9.216705 9.221935 < Cell angle : alpha (o) = 94.729822 94.740273 < Cell angle : beta (o) = 94.733537 94.747120 < Cell angle : gamma (o) = 94.725404 94.732353 < Cell volume : (A**3) = 774.237068 775.477715 --- > Kinetic energy (eV) = 1.354466 1.355218 > Potential energy (eV) = -1540.972983 -1540.769542 > Total energy (eV) = -1539.618518 -1539.414324 > Temperature (K) = 299.388664 299.554911 > C/S temperature (K) = 0.916579 0.783289 > Pressure (GPa) = 0.085473 0.213277 > Cell parameter : a (A) = 9.215489 9.220700 > Cell parameter : b (A) = 9.215169 9.219929 > Cell parameter : c (A) = 9.216715 9.221934 > Cell angle : alpha (o) = 94.729787 94.740258 > Cell angle : beta (o) = 94.733740 94.747144 > Cell angle : gamma (o) = 94.725358 94.732357 > Cell volume : (A**3) = 774.238033 775.477389 1510,1522c1510,1522 < Kinetic energy (eV) = 1.356320 1.355235 < Potential energy (eV) = -1540.917051 -1540.771300 < Total energy (eV) = -1539.560731 -1539.416065 < Temperature (K) = 299.798582 299.558674 < C/S temperature (K) = 0.898702 0.785131 < Pressure (GPa) = 0.210299 0.213166 < Cell parameter : a (A) = 9.215686 9.220643 < Cell parameter : b (A) = 9.215330 9.219876 < Cell parameter : c (A) = 9.216851 9.221876 < Cell angle : alpha (o) = 94.736106 94.740224 < Cell angle : beta (o) = 94.734748 94.746976 < Cell angle : gamma (o) = 94.727892 94.732302 < Cell volume : (A**3) = 774.267385 775.463642 --- > Kinetic energy (eV) = 1.356331 1.355231 > Potential energy (eV) = -1540.916143 -1540.771247 > Total energy (eV) = -1539.559812 -1539.416016 > Temperature (K) = 299.800990 299.557772 > C/S temperature (K) = 0.899015 0.784635 > Pressure (GPa) = 0.211233 0.213245 > Cell parameter : a (A) = 9.215693 9.220641 > Cell parameter : b (A) = 9.215327 9.219875 > Cell parameter : c (A) = 9.216861 9.221875 > Cell angle : alpha (o) = 94.736049 94.740209 > Cell angle : beta (o) = 94.734932 94.747002 > Cell angle : gamma (o) = 94.727828 94.732304 > Cell volume : (A**3) = 774.268507 775.463333 1525,1537c1525,1537 < Kinetic energy (eV) = 1.357166 1.355257 < Potential energy (eV) = -1540.968002 -1540.773561 < Total energy (eV) = -1539.610836 -1539.418304 < Temperature (K) = 299.985555 299.563581 < C/S temperature (K) = 0.909398 0.786560 < Pressure (GPa) = 0.170094 0.212661 < Cell parameter : a (A) = 9.215875 9.220588 < Cell parameter : b (A) = 9.215313 9.219823 < Cell parameter : c (A) = 9.217136 9.221821 < Cell angle : alpha (o) = 94.738498 94.740205 < Cell angle : beta (o) = 94.735998 94.746850 < Cell angle : gamma (o) = 94.726854 94.732239 < Cell volume : (A**3) = 774.302544 775.450296 --- > Kinetic energy (eV) = 1.357186 1.355253 > Potential energy (eV) = -1540.968385 -1540.773513 > Total energy (eV) = -1539.611199 -1539.418259 > Temperature (K) = 299.990023 299.562741 > C/S temperature (K) = 0.910025 0.786076 > Pressure (GPa) = 0.170552 0.212745 > Cell parameter : a (A) = 9.215882 9.220587 > Cell parameter : b (A) = 9.215312 9.219823 > Cell parameter : c (A) = 9.217146 9.221820 > Cell angle : alpha (o) = 94.738423 94.740188 > Cell angle : beta (o) = 94.736157 94.746877 > Cell angle : gamma (o) = 94.726775 94.732241 > Cell volume : (A**3) = 774.303801 775.450005 1540,1552c1540,1552 < Kinetic energy (eV) = 1.356886 1.355275 < Potential energy (eV) = -1541.055238 -1540.776762 < Total energy (eV) = -1539.698352 -1539.421486 < Temperature (K) = 299.923676 299.567673 < C/S temperature (K) = 0.931002 0.788201 < Pressure (GPa) = 0.180914 0.212293 < Cell parameter : a (A) = 9.215991 9.220536 < Cell parameter : b (A) = 9.215110 9.219770 < Cell parameter : c (A) = 9.217551 9.221773 < Cell angle : alpha (o) = 94.737028 94.740169 < Cell angle : beta (o) = 94.738293 94.746752 < Cell angle : gamma (o) = 94.724119 94.732147 < Cell volume : (A**3) = 774.332390 775.437592 --- > Kinetic energy (eV) = 1.356902 1.355272 > Potential energy (eV) = -1541.056549 -1540.776729 > Total energy (eV) = -1539.699647 -1539.421457 > Temperature (K) = 299.927284 299.566883 > C/S temperature (K) = 0.932241 0.787737 > Pressure (GPa) = 0.180855 0.212374 > Cell parameter : a (A) = 9.215998 9.220535 > Cell parameter : b (A) = 9.215109 9.219769 > Cell parameter : c (A) = 9.217559 9.221772 > Cell angle : alpha (o) = 94.736951 94.740151 > Cell angle : beta (o) = 94.738429 94.746781 > Cell angle : gamma (o) = 94.724041 94.732147 > Cell volume : (A**3) = 774.333675 775.437319 1555,1567c1555,1567 < Kinetic energy (eV) = 1.355612 1.355279 < Potential energy (eV) = -1541.007875 -1540.779359 < Total energy (eV) = -1539.652263 -1539.424079 < Temperature (K) = 299.642160 299.568510 < C/S temperature (K) = 0.954575 0.790071 < Pressure (GPa) = 0.266238 0.212888 < Cell parameter : a (A) = 9.216128 9.220487 < Cell parameter : b (A) = 9.214978 9.219716 < Cell parameter : c (A) = 9.217995 9.221730 < Cell angle : alpha (o) = 94.733964 94.740099 < Cell angle : beta (o) = 94.740908 94.746687 < Cell angle : gamma (o) = 94.722327 94.732036 < Cell volume : (A**3) = 774.372934 775.425630 --- > Kinetic energy (eV) = 1.355618 1.355276 > Potential energy (eV) = -1541.009226 -1540.779341 > Total energy (eV) = -1539.653608 -1539.424065 > Temperature (K) = 299.643327 299.567742 > C/S temperature (K) = 0.955879 0.789626 > Pressure (GPa) = 0.266550 0.212972 > Cell parameter : a (A) = 9.216134 9.220485 > Cell parameter : b (A) = 9.214979 9.219716 > Cell parameter : c (A) = 9.218003 9.221730 > Cell angle : alpha (o) = 94.733897 94.740081 > Cell angle : beta (o) = 94.741027 94.746717 > Cell angle : gamma (o) = 94.722258 94.732036 > Cell volume : (A**3) = 774.374222 775.425374 1570,1582c1570,1582 < Kinetic energy (eV) = 1.357524 1.355304 < Potential energy (eV) = -1540.985819 -1540.781653 < Total energy (eV) = -1539.628295 -1539.426348 < Temperature (K) = 300.064663 299.574023 < C/S temperature (K) = 0.941231 0.791750 < Pressure (GPa) = 0.199014 0.212721 < Cell parameter : a (A) = 9.216305 9.220440 < Cell parameter : b (A) = 9.215093 9.219665 < Cell parameter : c (A) = 9.218219 9.221691 < Cell angle : alpha (o) = 94.731172 94.740000 < Cell angle : beta (o) = 94.741278 94.746627 < Cell angle : gamma (o) = 94.722613 94.731932 < Cell volume : (A**3) = 774.418893 775.414444 --- > Kinetic energy (eV) = 1.357502 1.355301 > Potential energy (eV) = -1540.985767 -1540.781635 > Total energy (eV) = -1539.628265 -1539.426334 > Temperature (K) = 300.059838 299.573210 > C/S temperature (K) = 0.941042 0.791308 > Pressure (GPa) = 0.200742 0.212823 > Cell parameter : a (A) = 9.216312 9.220439 > Cell parameter : b (A) = 9.215095 9.219664 > Cell parameter : c (A) = 9.218227 9.221691 > Cell angle : alpha (o) = 94.731113 94.739981 > Cell angle : beta (o) = 94.741384 94.746657 > Cell angle : gamma (o) = 94.722555 94.731931 > Cell volume : (A**3) = 774.420355 775.414207 1585,1597c1585,1597 < Kinetic energy (eV) = 1.356705 1.355320 < Potential energy (eV) = -1541.089611 -1540.785037 < Total energy (eV) = -1539.732906 -1539.429717 < Temperature (K) = 299.883695 299.577426 < C/S temperature (K) = 0.925115 0.793216 < Pressure (GPa) = -0.054328 0.209783 < Cell parameter : a (A) = 9.216450 9.220396 < Cell parameter : b (A) = 9.215367 9.219617 < Cell parameter : c (A) = 9.217972 9.221651 < Cell angle : alpha (o) = 94.730070 94.739891 < Cell angle : beta (o) = 94.738640 94.746539 < Cell angle : gamma (o) = 94.726260 94.731869 < Cell volume : (A**3) = 774.433556 775.403665 --- > Kinetic energy (eV) = 1.356702 1.355316 > Potential energy (eV) = -1541.088176 -1540.785003 > Total energy (eV) = -1539.731474 -1539.429688 > Temperature (K) = 299.882916 299.576613 > C/S temperature (K) = 0.925007 0.792778 > Pressure (GPa) = -0.051827 0.209911 > Cell parameter : a (A) = 9.216458 9.220395 > Cell parameter : b (A) = 9.215373 9.219617 > Cell parameter : c (A) = 9.217981 9.221650 > Cell angle : alpha (o) = 94.730012 94.739872 > Cell angle : beta (o) = 94.738733 94.746570 > Cell angle : gamma (o) = 94.726214 94.731868 > Cell volume : (A**3) = 774.435425 775.403451 1600,1612c1600,1612 < Kinetic energy (eV) = 1.356551 1.355333 < Potential energy (eV) = -1541.071035 -1540.788146 < Total energy (eV) = -1539.714484 -1539.432813 < Temperature (K) = 299.849624 299.580384 < C/S temperature (K) = 0.945190 0.794868 < Pressure (GPa) = -0.310621 0.204135 < Cell parameter : a (A) = 9.216529 9.220354 < Cell parameter : b (A) = 9.215551 9.219573 < Cell parameter : c (A) = 9.217360 9.221604 < Cell angle : alpha (o) = 94.730914 94.739793 < Cell angle : beta (o) = 94.734785 94.746411 < Cell angle : gamma (o) = 94.732473 94.731876 < Cell volume : (A**3) = 774.400331 775.392759 --- > Kinetic energy (eV) = 1.356578 1.355330 > Potential energy (eV) = -1541.071083 -1540.788113 > Total energy (eV) = -1539.714505 -1539.432783 > Temperature (K) = 299.855686 299.579647 > C/S temperature (K) = 0.945396 0.794437 > Pressure (GPa) = -0.309258 0.204277 > Cell parameter : a (A) = 9.216538 9.220353 > Cell parameter : b (A) = 9.215559 9.219573 > Cell parameter : c (A) = 9.217371 9.221603 > Cell angle : alpha (o) = 94.730854 94.739774 > Cell angle : beta (o) = 94.734864 94.746443 > Cell angle : gamma (o) = 94.732433 94.731874 > Cell volume : (A**3) = 774.402573 775.392572 1615,1627c1615,1627 < Kinetic energy (eV) = 1.355631 1.355336 < Potential energy (eV) = -1541.061427 -1540.791084 < Total energy (eV) = -1539.705796 -1539.435748 < Temperature (K) = 299.646197 299.581092 < C/S temperature (K) = 0.928463 0.796304 < Pressure (GPa) = -0.525613 0.196308 < Cell parameter : a (A) = 9.216458 9.220312 < Cell parameter : b (A) = 9.215341 9.219528 < Cell parameter : c (A) = 9.216758 9.221552 < Cell angle : alpha (o) = 94.731862 94.739708 < Cell angle : beta (o) = 94.731487 94.746251 < Cell angle : gamma (o) = 94.736325 94.731924 < Cell volume : (A**3) = 774.324166 775.381269 --- > Kinetic energy (eV) = 1.355638 1.355333 > Potential energy (eV) = -1541.063168 -1540.791071 > Total energy (eV) = -1539.707529 -1539.435738 > Temperature (K) = 299.647872 299.580380 > C/S temperature (K) = 0.928807 0.795881 > Pressure (GPa) = -0.525515 0.196449 > Cell parameter : a (A) = 9.216466 9.220311 > Cell parameter : b (A) = 9.215348 9.219527 > Cell parameter : c (A) = 9.216770 9.221551 > Cell angle : alpha (o) = 94.731805 94.739688 > Cell angle : beta (o) = 94.731553 94.746283 > Cell angle : gamma (o) = 94.736276 94.731922 > Cell volume : (A**3) = 774.326524 775.381109 1630,1642c1630,1642 < Kinetic energy (eV) = 1.356044 1.355344 < Potential energy (eV) = -1540.974154 -1540.793032 < Total energy (eV) = -1539.618110 -1539.437688 < Temperature (K) = 299.737610 299.582757 < C/S temperature (K) = 0.890646 0.797308 < Pressure (GPa) = -0.640399 0.187434 < Cell parameter : a (A) = 9.216142 9.220268 < Cell parameter : b (A) = 9.214621 9.219476 < Cell parameter : c (A) = 9.216451 9.221498 < Cell angle : alpha (o) = 94.731460 94.739620 < Cell angle : beta (o) = 94.730146 94.746079 < Cell angle : gamma (o) = 94.734001 94.731946 < Cell volume : (A**3) = 774.216427 775.368877 --- > Kinetic energy (eV) = 1.356035 1.355340 > Potential energy (eV) = -1540.975415 -1540.793032 > Total energy (eV) = -1539.619380 -1539.437691 > Temperature (K) = 299.735463 299.582030 > C/S temperature (K) = 0.890892 0.796892 > Pressure (GPa) = -0.639898 0.187579 > Cell parameter : a (A) = 9.216150 9.220267 > Cell parameter : b (A) = 9.214629 9.219475 > Cell parameter : c (A) = 9.216464 9.221497 > Cell angle : alpha (o) = 94.731413 94.739600 > Cell angle : beta (o) = 94.730204 94.746112 > Cell angle : gamma (o) = 94.733936 94.731943 > Cell volume : (A**3) = 774.218812 775.368745 1645,1657c1645,1657 < Kinetic energy (eV) = 1.357931 1.355371 < Potential energy (eV) = -1541.087865 -1540.796135 < Total energy (eV) = -1539.729935 -1539.440764 < Temperature (K) = 300.154556 299.588776 < C/S temperature (K) = 0.923960 0.798641 < Pressure (GPa) = -0.541634 0.179786 < Cell parameter : a (A) = 9.215666 9.220219 < Cell parameter : b (A) = 9.213744 9.219415 < Cell parameter : c (A) = 9.216419 9.221444 < Cell angle : alpha (o) = 94.730582 94.739525 < Cell angle : beta (o) = 94.732161 94.745933 < Cell angle : gamma (o) = 94.728398 94.731908 < Cell volume : (A**3) = 774.105465 775.355578 --- > Kinetic energy (eV) = 1.357916 1.355368 > Potential energy (eV) = -1541.087490 -1540.796131 > Total energy (eV) = -1539.729574 -1539.440764 > Temperature (K) = 300.151381 299.588023 > C/S temperature (K) = 0.924465 0.798235 > Pressure (GPa) = -0.539840 0.179949 > Cell parameter : a (A) = 9.215673 9.220219 > Cell parameter : b (A) = 9.213752 9.219415 > Cell parameter : c (A) = 9.216433 9.221444 > Cell angle : alpha (o) = 94.730543 94.739505 > Cell angle : beta (o) = 94.732217 94.745966 > Cell angle : gamma (o) = 94.728326 94.731905 > Cell volume : (A**3) = 774.108056 775.355474 1660,1672c1660,1672 < Kinetic energy (eV) = 1.355858 1.355376 < Potential energy (eV) = -1541.141826 -1540.799736 < Total energy (eV) = -1539.785968 -1539.444360 < Temperature (K) = 299.696386 299.589897 < C/S temperature (K) = 0.940129 0.800115 < Pressure (GPa) = -0.221526 0.175622 < Cell parameter : a (A) = 9.215265 9.220168 < Cell parameter : b (A) = 9.213248 9.219351 < Cell parameter : c (A) = 9.216462 9.221392 < Cell angle : alpha (o) = 94.730181 94.739427 < Cell angle : beta (o) = 94.736393 94.745833 < Cell angle : gamma (o) = 94.724750 94.731834 < Cell volume : (A**3) = 774.033502 775.341806 --- > Kinetic energy (eV) = 1.355854 1.355373 > Potential energy (eV) = -1541.140396 -1540.799717 > Total energy (eV) = -1539.784542 -1539.444345 > Temperature (K) = 299.695595 299.589144 > C/S temperature (K) = 0.939626 0.799708 > Pressure (GPa) = -0.219376 0.175806 > Cell parameter : a (A) = 9.215274 9.220167 > Cell parameter : b (A) = 9.213259 9.219351 > Cell parameter : c (A) = 9.216476 9.221392 > Cell angle : alpha (o) = 94.730143 94.739407 > Cell angle : beta (o) = 94.736447 94.745867 > Cell angle : gamma (o) = 94.724677 94.731830 > Cell volume : (A**3) = 774.036473 775.341735 1675,1687c1675,1687 < Kinetic energy (eV) = 1.355700 1.355379 < Potential energy (eV) = -1541.029717 -1540.802107 < Total energy (eV) = -1539.674018 -1539.446728 < Temperature (K) = 299.661423 299.590634 < C/S temperature (K) = 0.933983 0.801495 < Pressure (GPa) = 0.114924 0.174998 < Cell parameter : a (A) = 9.215098 9.220116 < Cell parameter : b (A) = 9.213326 9.219289 < Cell parameter : c (A) = 9.216490 9.221342 < Cell angle : alpha (o) = 94.730261 94.739333 < Cell angle : beta (o) = 94.739538 94.745768 < Cell angle : gamma (o) = 94.724234 94.731756 < Cell volume : (A**3) = 774.025082 775.328232 --- > Kinetic energy (eV) = 1.355709 1.355376 > Potential energy (eV) = -1541.029323 -1540.802084 > Total energy (eV) = -1539.673614 -1539.446708 > Temperature (K) = 299.663446 299.589910 > C/S temperature (K) = 0.933181 0.801084 > Pressure (GPa) = 0.115895 0.175190 > Cell parameter : a (A) = 9.215109 9.220115 > Cell parameter : b (A) = 9.213339 9.219289 > Cell parameter : c (A) = 9.216504 9.221342 > Cell angle : alpha (o) = 94.730219 94.739313 > Cell angle : beta (o) = 94.739588 94.745802 > Cell angle : gamma (o) = 94.724164 94.731751 > Cell volume : (A**3) = 774.028358 775.328195 1690,1702c1690,1702 < Kinetic energy (eV) = 1.357366 1.355400 < Potential energy (eV) = -1541.065361 -1540.804793 < Total energy (eV) = -1539.707994 -1539.449394 < Temperature (K) = 300.029792 299.595116 < C/S temperature (K) = 0.911198 0.802614 < Pressure (GPa) = 0.245946 0.175714 < Cell parameter : a (A) = 9.215159 9.220065 < Cell parameter : b (A) = 9.213706 9.219232 < Cell parameter : c (A) = 9.216524 9.221293 < Cell angle : alpha (o) = 94.731520 94.739253 < Cell angle : beta (o) = 94.740255 94.745712 < Cell angle : gamma (o) = 94.725552 94.731692 < Cell volume : (A**3) = 774.060941 775.315300 --- > Kinetic energy (eV) = 1.357354 1.355396 > Potential energy (eV) = -1541.066217 -1540.804780 > Total energy (eV) = -1539.708863 -1539.449383 > Temperature (K) = 300.027106 299.594371 > C/S temperature (K) = 0.909152 0.802187 > Pressure (GPa) = 0.245291 0.175897 > Cell parameter : a (A) = 9.215170 9.220065 > Cell parameter : b (A) = 9.213719 9.219232 > Cell parameter : c (A) = 9.216538 9.221293 > Cell angle : alpha (o) = 94.731468 94.739233 > Cell angle : beta (o) = 94.740301 94.745746 > Cell angle : gamma (o) = 94.725485 94.731687 > Cell volume : (A**3) = 774.064246 775.315297 1705,1717c1705,1717 < Kinetic energy (eV) = 1.356510 1.355411 < Potential energy (eV) = -1541.133779 -1540.808116 < Total energy (eV) = -1539.777269 -1539.452705 < Temperature (K) = 299.840468 299.597594 < C/S temperature (K) = 0.915922 0.803759 < Pressure (GPa) = 0.207540 0.176026 < Cell parameter : a (A) = 9.215370 9.220018 < Cell parameter : b (A) = 9.213996 9.219179 < Cell parameter : c (A) = 9.216584 9.221245 < Cell angle : alpha (o) = 94.734112 94.739201 < Cell angle : beta (o) = 94.739539 94.745650 < Cell angle : gamma (o) = 94.727400 94.731649 < Cell volume : (A**3) = 774.103425 775.303059 --- > Kinetic energy (eV) = 1.356488 1.355407 > Potential energy (eV) = -1541.134200 -1540.808107 > Total energy (eV) = -1539.777712 -1539.452700 > Temperature (K) = 299.835786 299.596810 > C/S temperature (K) = 0.915055 0.803327 > Pressure (GPa) = 0.205937 0.176191 > Cell parameter : a (A) = 9.215380 9.220017 > Cell parameter : b (A) = 9.214007 9.219179 > Cell parameter : c (A) = 9.216598 9.221245 > Cell angle : alpha (o) = 94.734047 94.739180 > Cell angle : beta (o) = 94.739583 94.745683 > Cell angle : gamma (o) = 94.727332 94.731643 > Cell volume : (A**3) = 774.106516 775.303087 1720,1732c1720,1732 < Kinetic energy (eV) = 1.356881 1.355426 < Potential energy (eV) = -1541.157656 -1540.811612 < Total energy (eV) = -1539.800774 -1539.456186 < Temperature (K) = 299.922611 299.600844 < C/S temperature (K) = 0.933599 0.805057 < Pressure (GPa) = 0.110102 0.175360 < Cell parameter : a (A) = 9.215589 9.219973 < Cell parameter : b (A) = 9.214026 9.219127 < Cell parameter : c (A) = 9.216694 9.221199 < Cell angle : alpha (o) = 94.736048 94.739170 < Cell angle : beta (o) = 94.738127 94.745575 < Cell angle : gamma (o) = 94.727612 94.731608 < Cell volume : (A**3) = 774.132708 775.291356 --- > Kinetic energy (eV) = 1.356865 1.355422 > Potential energy (eV) = -1541.156671 -1540.811593 > Total energy (eV) = -1539.799806 -1539.456171 > Temperature (K) = 299.918947 299.600031 > C/S temperature (K) = 0.933017 0.804624 > Pressure (GPa) = 0.108446 0.175507 > Cell parameter : a (A) = 9.215599 9.219973 > Cell parameter : b (A) = 9.214035 9.219128 > Cell parameter : c (A) = 9.216706 9.221200 > Cell angle : alpha (o) = 94.735975 94.739148 > Cell angle : beta (o) = 94.738170 94.745608 > Cell angle : gamma (o) = 94.727534 94.731602 > Cell volume : (A**3) = 774.135493 775.291411 1735,1747c1735,1747 < Kinetic energy (eV) = 1.356519 1.355436 < Potential energy (eV) = -1541.181632 -1540.815275 < Total energy (eV) = -1539.825113 -1539.459839 < Temperature (K) = 299.842569 299.603237 < C/S temperature (K) = 0.955782 0.806549 < Pressure (GPa) = 0.005930 0.173681 < Cell parameter : a (A) = 9.215667 9.219931 < Cell parameter : b (A) = 9.213874 9.219075 < Cell parameter : c (A) = 9.216813 9.221156 < Cell angle : alpha (o) = 94.735416 94.739133 < Cell angle : beta (o) = 94.736220 94.745482 < Cell angle : gamma (o) = 94.724836 94.731541 < Cell volume : (A**3) = 774.142973 775.279985 --- > Kinetic energy (eV) = 1.356506 1.355433 > Potential energy (eV) = -1541.180356 -1540.815244 > Total energy (eV) = -1539.823850 -1539.459811 > Temperature (K) = 299.839673 299.602404 > C/S temperature (K) = 0.953436 0.806097 > Pressure (GPa) = 0.004618 0.173813 > Cell parameter : a (A) = 9.215675 9.219930 > Cell parameter : b (A) = 9.213882 9.219076 > Cell parameter : c (A) = 9.216824 9.221157 > Cell angle : alpha (o) = 94.735339 94.739110 > Cell angle : beta (o) = 94.736264 94.745516 > Cell angle : gamma (o) = 94.724747 94.731534 > Cell volume : (A**3) = 774.145492 775.280066 1750,1762c1750,1762 < Kinetic energy (eV) = 1.355347 1.355436 < Potential energy (eV) = -1541.103281 -1540.818099 < Total energy (eV) = -1539.747933 -1539.462663 < Temperature (K) = 299.583564 299.603045 < C/S temperature (K) = 0.962568 0.808079 < Pressure (GPa) = -0.047945 0.171509 < Cell parameter : a (A) = 9.215615 9.219888 < Cell parameter : b (A) = 9.213801 9.219024 < Cell parameter : c (A) = 9.216776 9.221113 < Cell angle : alpha (o) = 94.732578 94.739068 < Cell angle : beta (o) = 94.734926 94.745379 < Cell angle : gamma (o) = 94.721997 94.731448 < Cell volume : (A**3) = 774.138082 775.268790 --- > Kinetic energy (eV) = 1.355359 1.355432 > Potential energy (eV) = -1541.102991 -1540.818065 > Total energy (eV) = -1539.747632 -1539.462633 > Temperature (K) = 299.586159 299.602244 > C/S temperature (K) = 0.962531 0.807631 > Pressure (GPa) = -0.049477 0.171625 > Cell parameter : a (A) = 9.215623 9.219888 > Cell parameter : b (A) = 9.213808 9.219024 > Cell parameter : c (A) = 9.216787 9.221114 > Cell angle : alpha (o) = 94.732503 94.739046 > Cell angle : beta (o) = 94.734973 94.745412 > Cell angle : gamma (o) = 94.721906 94.731439 > Cell volume : (A**3) = 774.140355 775.268892 1765,1777c1765,1777 < Kinetic energy (eV) = 1.355862 1.355440 < Potential energy (eV) = -1540.969244 -1540.819566 < Total energy (eV) = -1539.613382 -1539.464127 < Temperature (K) = 299.697208 299.603959 < C/S temperature (K) = 0.969590 0.809647 < Pressure (GPa) = -0.026555 0.169588 < Cell parameter : a (A) = 9.215586 9.219847 < Cell parameter : b (A) = 9.214012 9.218975 < Cell parameter : c (A) = 9.216469 9.221068 < Cell angle : alpha (o) = 94.728955 94.738970 < Cell angle : beta (o) = 94.735049 94.745278 < Cell angle : gamma (o) = 94.723299 94.731369 < Cell volume : (A**3) = 774.130160 775.257736 --- > Kinetic energy (eV) = 1.355870 1.355436 > Potential energy (eV) = -1540.970055 -1540.819541 > Total energy (eV) = -1539.614185 -1539.464104 > Temperature (K) = 299.699085 299.603185 > C/S temperature (K) = 0.969781 0.809205 > Pressure (GPa) = -0.028458 0.169684 > Cell parameter : a (A) = 9.215593 9.219847 > Cell parameter : b (A) = 9.214018 9.218976 > Cell parameter : c (A) = 9.216477 9.221069 > Cell angle : alpha (o) = 94.728883 94.738947 > Cell angle : beta (o) = 94.735097 94.745312 > Cell angle : gamma (o) = 94.723212 94.731360 > Cell volume : (A**3) = 774.132119 775.257855 1780,1792c1780,1792 < Kinetic energy (eV) = 1.356785 1.355453 < Potential energy (eV) = -1540.937532 -1540.820701 < Total energy (eV) = -1539.580747 -1539.465248 < Temperature (K) = 299.901430 299.606819 < C/S temperature (K) = 0.955842 0.811053 < Pressure (GPa) = 0.017235 0.168123 < Cell parameter : a (A) = 9.215632 9.219806 < Cell parameter : b (A) = 9.214392 9.218931 < Cell parameter : c (A) = 9.216075 9.221020 < Cell angle : alpha (o) = 94.725983 94.738845 < Cell angle : beta (o) = 94.735898 94.745188 < Cell angle : gamma (o) = 94.727989 94.731336 < Cell volume : (A**3) = 774.129702 775.246889 --- > Kinetic energy (eV) = 1.356779 1.355449 > Potential energy (eV) = -1540.938072 -1540.820680 > Total energy (eV) = -1539.581293 -1539.465231 > Temperature (K) = 299.899937 299.606038 > C/S temperature (K) = 0.956302 0.810619 > Pressure (GPa) = 0.015891 0.168205 > Cell parameter : a (A) = 9.215637 9.219806 > Cell parameter : b (A) = 9.214397 9.218932 > Cell parameter : c (A) = 9.216082 9.221021 > Cell angle : alpha (o) = 94.725911 94.738822 > Cell angle : beta (o) = 94.735946 94.745222 > Cell angle : gamma (o) = 94.727905 94.731326 > Cell volume : (A**3) = 774.131351 775.247024 1795,1807c1795,1807 < Kinetic energy (eV) = 1.357425 1.355471 < Potential energy (eV) = -1540.987350 -1540.822288 < Total energy (eV) = -1539.629925 -1539.466816 < Temperature (K) = 300.042726 299.610971 < C/S temperature (K) = 0.935087 0.812234 < Pressure (GPa) = -0.039078 0.166149 < Cell parameter : a (A) = 9.215642 9.219766 < Cell parameter : b (A) = 9.214645 9.218890 < Cell parameter : c (A) = 9.215868 9.220971 < Cell angle : alpha (o) = 94.725238 94.738716 < Cell angle : beta (o) = 94.736570 94.745106 < Cell angle : gamma (o) = 94.731822 94.731341 < Cell volume : (A**3) = 774.129865 775.236251 --- > Kinetic energy (eV) = 1.357423 1.355468 > Potential energy (eV) = -1540.986628 -1540.822261 > Total energy (eV) = -1539.629205 -1539.466793 > Temperature (K) = 300.042369 299.610194 > C/S temperature (K) = 0.936003 0.811813 > Pressure (GPa) = -0.039346 0.166229 > Cell parameter : a (A) = 9.215648 9.219766 > Cell parameter : b (A) = 9.214649 9.218891 > Cell parameter : c (A) = 9.215874 9.220972 > Cell angle : alpha (o) = 94.725160 94.738692 > Cell angle : beta (o) = 94.736620 94.745140 > Cell angle : gamma (o) = 94.731742 94.731330 > Cell volume : (A**3) = 774.131370 775.236398 1810,1822c1810,1822 < Kinetic energy (eV) = 1.357175 1.355487 < Potential energy (eV) = -1541.084387 -1540.824760 < Total energy (eV) = -1539.727212 -1539.469273 < Temperature (K) = 299.987603 299.614524 < C/S temperature (K) = 0.936435 0.813406 < Pressure (GPa) = -0.187023 0.162822 < Cell parameter : a (A) = 9.215546 9.219727 < Cell parameter : b (A) = 9.214637 9.218850 < Cell parameter : c (A) = 9.215785 9.220922 < Cell angle : alpha (o) = 94.727133 94.738606 < Cell angle : beta (o) = 94.736674 94.745026 < Cell angle : gamma (o) = 94.733340 94.731360 < Cell volume : (A**3) = 774.109779 775.225624 --- > Kinetic energy (eV) = 1.357191 1.355484 > Potential energy (eV) = -1541.083439 -1540.824725 > Total energy (eV) = -1539.726248 -1539.469241 > Temperature (K) = 299.991071 299.613787 > C/S temperature (K) = 0.937373 0.812998 > Pressure (GPa) = -0.187186 0.162899 > Cell parameter : a (A) = 9.215553 9.219727 > Cell parameter : b (A) = 9.214640 9.218851 > Cell parameter : c (A) = 9.215791 9.220923 > Cell angle : alpha (o) = 94.727048 94.738582 > Cell angle : beta (o) = 94.736731 94.745061 > Cell angle : gamma (o) = 94.733266 94.731349 > Cell volume : (A**3) = 774.111265 775.225784 1825,1837c1825,1837 < Kinetic energy (eV) = 1.355828 1.355491 < Potential energy (eV) = -1541.081149 -1540.827156 < Total energy (eV) = -1539.725321 -1539.471666 < Temperature (K) = 299.689776 299.615227 < C/S temperature (K) = 0.945714 0.814642 < Pressure (GPa) = -0.241970 0.159047 < Cell parameter : a (A) = 9.215390 9.219686 < Cell parameter : b (A) = 9.214499 9.218809 < Cell parameter : c (A) = 9.215618 9.220872 < Cell angle : alpha (o) = 94.730226 94.738528 < Cell angle : beta (o) = 94.735675 94.744939 < Cell angle : gamma (o) = 94.733501 94.731380 < Cell volume : (A**3) = 774.068305 775.214808 --- > Kinetic energy (eV) = 1.355851 1.355488 > Potential energy (eV) = -1541.081559 -1540.827125 > Total energy (eV) = -1539.725708 -1539.471638 > Temperature (K) = 299.694904 299.614545 > C/S temperature (K) = 0.946491 0.814246 > Pressure (GPa) = -0.242891 0.159115 > Cell parameter : a (A) = 9.215397 9.219686 > Cell parameter : b (A) = 9.214501 9.218810 > Cell parameter : c (A) = 9.215623 9.220873 > Cell angle : alpha (o) = 94.730138 94.738503 > Cell angle : beta (o) = 94.735745 94.744974 > Cell angle : gamma (o) = 94.733431 94.731368 > Cell volume : (A**3) = 774.069699 775.214979 1840,1846c1840,1846 < Kinetic energy (eV) = 1.354978 1.355486 < Potential energy (eV) = -1540.940385 -1540.828205 < Total energy (eV) = -1539.585408 -1539.472719 < Temperature (K) = 299.501844 299.614177 < C/S temperature (K) = 0.960359 0.815992 < Pressure (GPa) = -0.120022 0.156471 < Cell parameter : a (A) = 9.215225 9.219645 --- > Kinetic energy (eV) = 1.354981 1.355483 > Potential energy (eV) = -1540.941736 -1540.828186 > Total energy (eV) = -1539.586755 -1539.472703 > Temperature (K) = 299.502541 299.613508 > C/S temperature (K) = 0.960584 0.815601 > Pressure (GPa) = -0.121374 0.156525 > Cell parameter : a (A) = 9.215233 9.219645 1848,1852c1848,1852 < Cell parameter : c (A) = 9.215424 9.220822 < Cell angle : alpha (o) = 94.732212 94.738470 < Cell angle : beta (o) = 94.733448 94.744833 < Cell angle : gamma (o) = 94.731588 94.731382 < Cell volume : (A**3) = 774.033300 775.203868 --- > Cell parameter : c (A) = 9.215429 9.220823 > Cell angle : alpha (o) = 94.732130 94.738444 > Cell angle : beta (o) = 94.733538 94.744868 > Cell angle : gamma (o) = 94.731519 94.731369 > Cell volume : (A**3) = 774.034476 775.204049 1855,1867c1855,1867 < Kinetic energy (eV) = 1.356934 1.355499 < Potential energy (eV) = -1540.850629 -1540.828411 < Total energy (eV) = -1539.493695 -1539.472911 < Temperature (K) = 299.934316 299.617114 < C/S temperature (K) = 0.953787 0.817256 < Pressure (GPa) = 0.016877 0.155192 < Cell parameter : a (A) = 9.215068 9.219603 < Cell parameter : b (A) = 9.214435 9.218729 < Cell parameter : c (A) = 9.215366 9.220772 < Cell angle : alpha (o) = 94.731745 94.738408 < Cell angle : beta (o) = 94.731729 94.744712 < Cell angle : gamma (o) = 94.727362 94.731345 < Cell volume : (A**3) = 774.025265 775.193055 --- > Kinetic energy (eV) = 1.356920 1.355496 > Potential energy (eV) = -1540.851426 -1540.828399 > Total energy (eV) = -1539.494506 -1539.472903 > Temperature (K) = 299.931209 299.616422 > C/S temperature (K) = 0.953302 0.816864 > Pressure (GPa) = 0.016066 0.155238 > Cell parameter : a (A) = 9.215074 9.219603 > Cell parameter : b (A) = 9.214435 9.218730 > Cell parameter : c (A) = 9.215371 9.220773 > Cell angle : alpha (o) = 94.731678 94.738382 > Cell angle : beta (o) = 94.731845 94.744749 > Cell angle : gamma (o) = 94.727301 94.731332 > Cell volume : (A**3) = 774.026232 775.193243 1870,1882c1870,1882 < Kinetic energy (eV) = 1.358469 1.355526 < Potential energy (eV) = -1540.976270 -1540.829755 < Total energy (eV) = -1539.617801 -1539.474229 < Temperature (K) = 300.273666 299.623083 < C/S temperature (K) = 0.946800 0.818433 < Pressure (GPa) = -0.003781 0.153746 < Cell parameter : a (A) = 9.214920 9.219560 < Cell parameter : b (A) = 9.214501 9.218690 < Cell parameter : c (A) = 9.215425 9.220723 < Cell angle : alpha (o) = 94.729673 94.738329 < Cell angle : beta (o) = 94.732699 94.744603 < Cell angle : gamma (o) = 94.723924 94.731277 < Cell volume : (A**3) = 774.028863 775.182471 --- > Kinetic energy (eV) = 1.358464 1.355523 > Potential energy (eV) = -1540.976175 -1540.829743 > Total energy (eV) = -1539.617711 -1539.474220 > Temperature (K) = 300.272379 299.622386 > C/S temperature (K) = 0.947163 0.818048 > Pressure (GPa) = -0.003725 0.153792 > Cell parameter : a (A) = 9.214926 9.219561 > Cell parameter : b (A) = 9.214501 9.218691 > Cell parameter : c (A) = 9.215430 9.220724 > Cell angle : alpha (o) = 94.729622 94.738302 > Cell angle : beta (o) = 94.732834 94.744640 > Cell angle : gamma (o) = 94.723880 94.731264 > Cell volume : (A**3) = 774.029764 775.182666 1885,1897c1885,1897 < Kinetic energy (eV) = 1.357481 1.355544 < Potential energy (eV) = -1541.141928 -1540.832567 < Total energy (eV) = -1539.784447 -1539.477023 < Temperature (K) = 300.055151 299.626975 < C/S temperature (K) = 0.954760 0.819662 < Pressure (GPa) = -0.093310 0.151522 < Cell parameter : a (A) = 9.214754 9.219517 < Cell parameter : b (A) = 9.214458 9.218652 < Cell parameter : c (A) = 9.215519 9.220676 < Cell angle : alpha (o) = 94.727653 94.738232 < Cell angle : beta (o) = 94.735611 94.744522 < Cell angle : gamma (o) = 94.722665 94.731200 < Cell volume : (A**3) = 774.019694 775.171996 --- > Kinetic energy (eV) = 1.357503 1.355541 > Potential energy (eV) = -1541.141652 -1540.832553 > Total energy (eV) = -1539.784149 -1539.477012 > Temperature (K) = 300.060048 299.626329 > C/S temperature (K) = 0.957024 0.819300 > Pressure (GPa) = -0.092908 0.151572 > Cell parameter : a (A) = 9.214761 9.219517 > Cell parameter : b (A) = 9.214459 9.218653 > Cell parameter : c (A) = 9.215523 9.220678 > Cell angle : alpha (o) = 94.727608 94.738206 > Cell angle : beta (o) = 94.735754 94.744560 > Cell angle : gamma (o) = 94.722644 94.731187 > Cell volume : (A**3) = 774.020644 775.172197 1900,1912c1900,1912 < Kinetic energy (eV) = 1.355522 1.355544 < Potential energy (eV) = -1541.098867 -1540.834945 < Total energy (eV) = -1539.743345 -1539.479401 < Temperature (K) = 299.622202 299.626933 < C/S temperature (K) = 0.963049 0.820942 < Pressure (GPa) = -0.104387 0.149241 < Cell parameter : a (A) = 9.214563 9.219473 < Cell parameter : b (A) = 9.214323 9.218614 < Cell parameter : c (A) = 9.215599 9.220631 < Cell angle : alpha (o) = 94.726114 94.738124 < Cell angle : beta (o) = 94.737005 94.744455 < Cell angle : gamma (o) = 94.721651 94.731115 < Cell volume : (A**3) = 774.000444 775.161536 --- > Kinetic energy (eV) = 1.355546 1.355541 > Potential energy (eV) = -1541.099479 -1540.834936 > Total energy (eV) = -1539.743933 -1539.479395 > Temperature (K) = 299.627384 299.626338 > C/S temperature (K) = 0.964638 0.820598 > Pressure (GPa) = -0.103839 0.149295 > Cell parameter : a (A) = 9.214571 9.219473 > Cell parameter : b (A) = 9.214326 9.218615 > Cell parameter : c (A) = 9.215602 9.220632 > Cell angle : alpha (o) = 94.726067 94.738097 > Cell angle : beta (o) = 94.737150 94.744494 > Cell angle : gamma (o) = 94.721655 94.731102 > Cell volume : (A**3) = 774.001480 775.161744 1915,1927c1915,1927 < Kinetic energy (eV) = 1.356354 1.355551 < Potential energy (eV) = -1541.016132 -1540.836548 < Total energy (eV) = -1539.659778 -1539.480998 < Temperature (K) = 299.806061 299.628518 < C/S temperature (K) = 0.959571 0.822169 < Pressure (GPa) = -0.086463 0.147158 < Cell parameter : a (A) = 9.214454 9.219428 < Cell parameter : b (A) = 9.214310 9.218576 < Cell parameter : c (A) = 9.215474 9.220585 < Cell angle : alpha (o) = 94.725131 94.738009 < Cell angle : beta (o) = 94.734800 94.744370 < Cell angle : gamma (o) = 94.721643 94.731031 < Cell volume : (A**3) = 773.983563 775.151111 --- > Kinetic energy (eV) = 1.356363 1.355548 > Potential energy (eV) = -1541.017175 -1540.836549 > Total energy (eV) = -1539.660812 -1539.481001 > Temperature (K) = 299.808019 299.627946 > C/S temperature (K) = 0.961049 0.821841 > Pressure (GPa) = -0.085539 0.147220 > Cell parameter : a (A) = 9.214462 9.219429 > Cell parameter : b (A) = 9.214315 9.218576 > Cell parameter : c (A) = 9.215476 9.220587 > Cell angle : alpha (o) = 94.725079 94.737982 > Cell angle : beta (o) = 94.734948 94.744410 > Cell angle : gamma (o) = 94.721672 94.731018 > Cell volume : (A**3) = 773.984725 775.151328 1930,1942c1930,1942 < Kinetic energy (eV) = 1.357121 1.355565 < Potential energy (eV) = -1541.013354 -1540.838099 < Total energy (eV) = -1539.656232 -1539.482535 < Temperature (K) = 299.975636 299.631563 < C/S temperature (K) = 0.961019 0.823387 < Pressure (GPa) = -0.105679 0.144943 < Cell parameter : a (A) = 9.214496 9.219385 < Cell parameter : b (A) = 9.214528 9.218540 < Cell parameter : c (A) = 9.214985 9.220536 < Cell angle : alpha (o) = 94.725159 94.737896 < Cell angle : beta (o) = 94.730043 94.744244 < Cell angle : gamma (o) = 94.724805 94.730976 < Cell volume : (A**3) = 773.966378 775.140719 --- > Kinetic energy (eV) = 1.357116 1.355562 > Potential energy (eV) = -1541.013449 -1540.838101 > Total energy (eV) = -1539.656333 -1539.482539 > Temperature (K) = 299.974475 299.630986 > C/S temperature (K) = 0.961867 0.823069 > Pressure (GPa) = -0.104207 0.145018 > Cell parameter : a (A) = 9.214506 9.219386 > Cell parameter : b (A) = 9.214533 9.218541 > Cell parameter : c (A) = 9.214989 9.220538 > Cell angle : alpha (o) = 94.725104 94.737869 > Cell angle : beta (o) = 94.730192 94.744285 > Cell angle : gamma (o) = 94.724847 94.730964 > Cell volume : (A**3) = 773.967758 775.140946 1945,1957c1945,1957 < Kinetic energy (eV) = 1.358382 1.355589 < Potential energy (eV) = -1541.125417 -1540.840598 < Total energy (eV) = -1539.767035 -1539.485009 < Temperature (K) = 300.254366 299.636979 < C/S temperature (K) = 0.971840 0.824678 < Pressure (GPa) = -0.088432 0.142917 < Cell parameter : a (A) = 9.214590 9.219343 < Cell parameter : b (A) = 9.214789 9.218507 < Cell parameter : c (A) = 9.214408 9.220483 < Cell angle : alpha (o) = 94.725880 94.737792 < Cell angle : beta (o) = 94.725506 94.744081 < Cell angle : gamma (o) = 94.728696 94.730956 < Cell volume : (A**3) = 773.947486 775.130343 --- > Kinetic energy (eV) = 1.358372 1.355586 > Potential energy (eV) = -1541.124253 -1540.840589 > Total energy (eV) = -1539.765881 -1539.485003 > Temperature (K) = 300.252127 299.636387 > C/S temperature (K) = 0.971590 0.824361 > Pressure (GPa) = -0.086901 0.143004 > Cell parameter : a (A) = 9.214600 9.219344 > Cell parameter : b (A) = 9.214794 9.218508 > Cell parameter : c (A) = 9.214413 9.220484 > Cell angle : alpha (o) = 94.725826 94.737764 > Cell angle : beta (o) = 94.725655 94.744123 > Cell angle : gamma (o) = 94.728733 94.730945 > Cell volume : (A**3) = 773.949152 775.130583 1960,1972c1960,1972 < Kinetic energy (eV) = 1.357110 1.355602 < Potential energy (eV) = -1541.235010 -1540.843998 < Total energy (eV) = -1539.877900 -1539.488396 < Temperature (K) = 299.973212 299.639877 < C/S temperature (K) = 0.976420 0.825986 < Pressure (GPa) = 0.021337 0.141871 < Cell parameter : a (A) = 9.214646 9.219303 < Cell parameter : b (A) = 9.214869 9.218476 < Cell parameter : c (A) = 9.214180 9.220429 < Cell angle : alpha (o) = 94.726459 94.737694 < Cell angle : beta (o) = 94.724032 94.743908 < Cell angle : gamma (o) = 94.729651 94.730945 < Cell volume : (A**3) = 773.939777 775.120079 --- > Kinetic energy (eV) = 1.357121 1.355600 > Potential energy (eV) = -1541.234104 -1540.843981 > Total energy (eV) = -1539.876983 -1539.488382 > Temperature (K) = 299.975509 299.639310 > C/S temperature (K) = 0.975950 0.825668 > Pressure (GPa) = 0.021969 0.141962 > Cell parameter : a (A) = 9.214656 9.219304 > Cell parameter : b (A) = 9.214875 9.218477 > Cell parameter : c (A) = 9.214188 9.220430 > Cell angle : alpha (o) = 94.726411 94.737667 > Cell angle : beta (o) = 94.724185 94.743951 > Cell angle : gamma (o) = 94.729675 94.730934 > Cell volume : (A**3) = 773.941657 775.120333 1975,1987c1975,1987 < Kinetic energy (eV) = 1.355277 1.355599 < Potential energy (eV) = -1541.153302 -1540.846641 < Total energy (eV) = -1539.798025 -1539.491042 < Temperature (K) = 299.567982 299.639263 < C/S temperature (K) = 0.968460 0.827203 < Pressure (GPa) = 0.170974 0.142116 < Cell parameter : a (A) = 9.214726 9.219264 < Cell parameter : b (A) = 9.214828 9.218445 < Cell parameter : c (A) = 9.214390 9.220377 < Cell angle : alpha (o) = 94.726728 94.737601 < Cell angle : beta (o) = 94.726955 94.743763 < Cell angle : gamma (o) = 94.729236 94.730930 < Cell volume : (A**3) = 773.957250 775.110140 --- > Kinetic energy (eV) = 1.355273 1.355597 > Potential energy (eV) = -1541.153637 -1540.846628 > Total energy (eV) = -1539.798365 -1539.491031 > Temperature (K) = 299.567089 299.638693 > C/S temperature (K) = 0.967128 0.826877 > Pressure (GPa) = 0.170289 0.142201 > Cell parameter : a (A) = 9.214736 9.219265 > Cell parameter : b (A) = 9.214835 9.218446 > Cell parameter : c (A) = 9.214397 9.220378 > Cell angle : alpha (o) = 94.726689 94.737573 > Cell angle : beta (o) = 94.727120 94.743807 > Cell angle : gamma (o) = 94.729251 94.730919 > Cell volume : (A**3) = 773.959128 775.110409 1990,2002c1990,2002 < Kinetic energy (eV) = 1.356522 1.355607 < Potential energy (eV) = -1541.058856 -1540.848440 < Total energy (eV) = -1539.702334 -1539.492833 < Temperature (K) = 299.843187 299.640991 < C/S temperature (K) = 0.965034 0.828371 < Pressure (GPa) = 0.226158 0.142822 < Cell parameter : a (A) = 9.214847 9.219226 < Cell parameter : b (A) = 9.214854 9.218415 < Cell parameter : c (A) = 9.214781 9.220330 < Cell angle : alpha (o) = 94.726532 94.737507 < Cell angle : beta (o) = 94.732298 94.743666 < Cell angle : gamma (o) = 94.730126 94.730924 < Cell volume : (A**3) = 773.995041 775.100690 --- > Kinetic energy (eV) = 1.356504 1.355604 > Potential energy (eV) = -1541.059181 -1540.848429 > Total energy (eV) = -1539.702678 -1539.492825 > Temperature (K) = 299.839126 299.640392 > C/S temperature (K) = 0.963658 0.828036 > Pressure (GPa) = 0.224663 0.142893 > Cell parameter : a (A) = 9.214857 9.219227 > Cell parameter : b (A) = 9.214860 9.218416 > Cell parameter : c (A) = 9.214787 9.220331 > Cell angle : alpha (o) = 94.726497 94.737479 > Cell angle : beta (o) = 94.732472 94.743711 > Cell angle : gamma (o) = 94.730143 94.730913 > Cell volume : (A**3) = 773.996712 775.100970 2005,2017c2005,2017 < Kinetic energy (eV) = 1.356410 1.355614 < Potential energy (eV) = -1541.032290 -1540.849985 < Total energy (eV) = -1539.675880 -1539.494371 < Temperature (K) = 299.818541 299.642483 < C/S temperature (K) = 0.977734 0.829627 < Pressure (GPa) = 0.165704 0.143007 < Cell parameter : a (A) = 9.214904 9.219190 < Cell parameter : b (A) = 9.214997 9.218386 < Cell parameter : c (A) = 9.215061 9.220285 < Cell angle : alpha (o) = 94.725435 94.737405 < Cell angle : beta (o) = 94.735516 94.743598 < Cell angle : gamma (o) = 94.730977 94.730924 < Cell volume : (A**3) = 774.031713 775.091707 --- > Kinetic energy (eV) = 1.356389 1.355611 > Potential energy (eV) = -1541.031633 -1540.849969 > Total energy (eV) = -1539.675244 -1539.494358 > Temperature (K) = 299.813693 299.641848 > C/S temperature (K) = 0.976458 0.829283 > Pressure (GPa) = 0.164186 0.143066 > Cell parameter : a (A) = 9.214914 9.219191 > Cell parameter : b (A) = 9.215003 9.218387 > Cell parameter : c (A) = 9.215065 9.220287 > Cell angle : alpha (o) = 94.725397 94.737377 > Cell angle : beta (o) = 94.735692 94.743644 > Cell angle : gamma (o) = 94.731004 94.730913 > Cell volume : (A**3) = 774.033102 775.091997 2020,2032c2020,2032 < Kinetic energy (eV) = 1.357597 1.355630 < Potential energy (eV) = -1541.045224 -1540.851612 < Total energy (eV) = -1539.687627 -1539.495981 < Temperature (K) = 300.080810 299.646136 < C/S temperature (K) = 0.958167 0.830698 < Pressure (GPa) = 0.048995 0.142220 < Cell parameter : a (A) = 9.214906 9.219154 < Cell parameter : b (A) = 9.215196 9.218359 < Cell parameter : c (A) = 9.215063 9.220242 < Cell angle : alpha (o) = 94.724400 94.737297 < Cell angle : beta (o) = 94.734378 94.743521 < Cell angle : gamma (o) = 94.730709 94.730922 < Cell volume : (A**3) = 774.051812 775.083042 --- > Kinetic energy (eV) = 1.357588 1.355628 > Potential energy (eV) = -1541.043662 -1540.851583 > Total energy (eV) = -1539.686074 -1539.495955 > Temperature (K) = 300.078855 299.645490 > C/S temperature (K) = 0.957696 0.830353 > Pressure (GPa) = 0.047681 0.142267 > Cell parameter : a (A) = 9.214915 9.219155 > Cell parameter : b (A) = 9.215201 9.218360 > Cell parameter : c (A) = 9.215066 9.220243 > Cell angle : alpha (o) = 94.724353 94.737269 > Cell angle : beta (o) = 94.734551 94.743568 > Cell angle : gamma (o) = 94.730748 94.730912 > Cell volume : (A**3) = 774.052945 775.083338 2035,2047c2035,2047 < Kinetic energy (eV) = 1.357195 1.355643 < Potential energy (eV) = -1541.142845 -1540.854019 < Total energy (eV) = -1539.785649 -1539.498375 < Temperature (K) = 299.992030 299.648994 < C/S temperature (K) = 0.958725 0.831756 < Pressure (GPa) = -0.075271 0.140423 < Cell parameter : a (A) = 9.214942 9.219119 < Cell parameter : b (A) = 9.215327 9.218334 < Cell parameter : c (A) = 9.214819 9.220197 < Cell angle : alpha (o) = 94.724944 94.737195 < Cell angle : beta (o) = 94.730734 94.743415 < Cell angle : gamma (o) = 94.730734 94.730921 < Cell volume : (A**3) = 774.049104 775.074497 --- > Kinetic energy (eV) = 1.357205 1.355641 > Potential energy (eV) = -1541.141759 -1540.853981 > Total energy (eV) = -1539.784554 -1539.498340 > Temperature (K) = 299.994161 299.648371 > C/S temperature (K) = 0.958345 0.831411 > Pressure (GPa) = -0.076628 0.140459 > Cell parameter : a (A) = 9.214951 9.219121 > Cell parameter : b (A) = 9.215330 9.218335 > Cell parameter : c (A) = 9.214821 9.220198 > Cell angle : alpha (o) = 94.724889 94.737167 > Cell angle : beta (o) = 94.730900 94.743463 > Cell angle : gamma (o) = 94.730773 94.730911 > Cell volume : (A**3) = 774.049999 775.074798 2050,2062c2050,2062 < Kinetic energy (eV) = 1.355444 1.355642 < Potential energy (eV) = -1541.101602 -1540.856048 < Total energy (eV) = -1539.746158 -1539.500406 < Temperature (K) = 299.605000 299.648634 < C/S temperature (K) = 0.950178 0.832727 < Pressure (GPa) = -0.135757 0.138163 < Cell parameter : a (A) = 9.214962 9.219085 < Cell parameter : b (A) = 9.215253 9.218309 < Cell parameter : c (A) = 9.214608 9.220151 < Cell angle : alpha (o) = 94.726681 94.737109 < Cell angle : beta (o) = 94.727647 94.743286 < Cell angle : gamma (o) = 94.730420 94.730917 < Cell volume : (A**3) = 774.028803 775.065925 --- > Kinetic energy (eV) = 1.355451 1.355639 > Potential energy (eV) = -1541.101862 -1540.856013 > Total energy (eV) = -1539.746411 -1539.500374 > Temperature (K) = 299.606547 299.648028 > C/S temperature (K) = 0.949969 0.832383 > Pressure (GPa) = -0.137005 0.138188 > Cell parameter : a (A) = 9.214968 9.219087 > Cell parameter : b (A) = 9.215254 9.218310 > Cell parameter : c (A) = 9.214609 9.220153 > Cell angle : alpha (o) = 94.726617 94.737080 > Cell angle : beta (o) = 94.727804 94.743335 > Cell angle : gamma (o) = 94.730441 94.730907 > Cell volume : (A**3) = 774.029455 775.066230 2065,2077c2065,2077 < Kinetic energy (eV) = 1.355811 1.355643 < Potential energy (eV) = -1540.982216 -1540.857074 < Total energy (eV) = -1539.626405 -1539.501431 < Temperature (K) = 299.686042 299.648938 < C/S temperature (K) = 0.952550 0.833701 < Pressure (GPa) = -0.127494 0.136008 < Cell parameter : a (A) = 9.214878 9.219051 < Cell parameter : b (A) = 9.214916 9.218281 < Cell parameter : c (A) = 9.214703 9.220107 < Cell angle : alpha (o) = 94.727958 94.737034 < Cell angle : beta (o) = 94.727188 94.743155 < Cell angle : gamma (o) = 94.727474 94.730889 < Cell volume : (A**3) = 774.004145 775.057293 --- > Kinetic energy (eV) = 1.355823 1.355641 > Potential energy (eV) = -1540.982920 -1540.857045 > Total energy (eV) = -1539.627098 -1539.501404 > Temperature (K) = 299.688604 299.648358 > C/S temperature (K) = 0.953638 0.833369 > Pressure (GPa) = -0.128158 0.136027 > Cell parameter : a (A) = 9.214883 9.219052 > Cell parameter : b (A) = 9.214917 9.218282 > Cell parameter : c (A) = 9.214704 9.220108 > Cell angle : alpha (o) = 94.727883 94.737005 > Cell angle : beta (o) = 94.727332 94.743205 > Cell angle : gamma (o) = 94.727469 94.730879 > Cell volume : (A**3) = 774.004619 775.057599 2080,2092c2080,2092 < Kinetic energy (eV) = 1.356847 1.355653 < Potential energy (eV) = -1540.956462 -1540.857875 < Total energy (eV) = -1539.599615 -1539.502222 < Temperature (K) = 299.915099 299.651084 < C/S temperature (K) = 0.969201 0.834793 < Pressure (GPa) = -0.094648 0.134151 < Cell parameter : a (A) = 9.214760 9.219017 < Cell parameter : b (A) = 9.214486 9.218251 < Cell parameter : c (A) = 9.215004 9.220066 < Cell angle : alpha (o) = 94.728033 94.736962 < Cell angle : beta (o) = 94.730157 94.743050 < Cell angle : gamma (o) = 94.723847 94.730832 < Cell volume : (A**3) = 773.984035 775.048638 --- > Kinetic energy (eV) = 1.356838 1.355650 > Potential energy (eV) = -1540.956866 -1540.857850 > Total energy (eV) = -1539.600028 -1539.502199 > Temperature (K) = 299.913152 299.650494 > C/S temperature (K) = 0.968961 0.834462 > Pressure (GPa) = -0.094404 0.134172 > Cell parameter : a (A) = 9.214764 9.219018 > Cell parameter : b (A) = 9.214487 9.218252 > Cell parameter : c (A) = 9.215004 9.220067 > Cell angle : alpha (o) = 94.727945 94.736932 > Cell angle : beta (o) = 94.730282 94.743100 > Cell angle : gamma (o) = 94.723827 94.730822 > Cell volume : (A**3) = 773.984468 775.048944 2095,2107c2095,2107 < Kinetic energy (eV) = 1.357106 1.355664 < Potential energy (eV) = -1540.975517 -1540.858816 < Total energy (eV) = -1539.618411 -1539.503152 < Temperature (K) = 299.972183 299.653653 < C/S temperature (K) = 0.959437 0.835791 < Pressure (GPa) = -0.101709 0.132267 < Cell parameter : a (A) = 9.214721 9.218982 < Cell parameter : b (A) = 9.214257 9.218219 < Cell parameter : c (A) = 9.215116 9.220026 < Cell angle : alpha (o) = 94.726798 94.736880 < Cell angle : beta (o) = 94.734606 94.742983 < Cell angle : gamma (o) = 94.723801 94.730776 < Cell volume : (A**3) = 773.967102 775.039986 --- > Kinetic energy (eV) = 1.357101 1.355662 > Potential energy (eV) = -1540.975188 -1540.858788 > Total energy (eV) = -1539.618086 -1539.503127 > Temperature (K) = 299.971269 299.653060 > C/S temperature (K) = 0.959695 0.835464 > Pressure (GPa) = -0.100449 0.132298 > Cell parameter : a (A) = 9.214724 9.218983 > Cell parameter : b (A) = 9.214261 9.218220 > Cell parameter : c (A) = 9.215116 9.220028 > Cell angle : alpha (o) = 94.726698 94.736850 > Cell angle : beta (o) = 94.734713 94.743033 > Cell angle : gamma (o) = 94.723778 94.730766 > Cell volume : (A**3) = 773.967671 775.040294 2110,2122c2110,2122 < Kinetic energy (eV) = 1.356752 1.355673 < Potential energy (eV) = -1541.009556 -1540.860013 < Total energy (eV) = -1539.652804 -1539.504340 < Temperature (K) = 299.893952 299.655560 < C/S temperature (K) = 0.953939 0.836728 < Pressure (GPa) = -0.136920 0.130134 < Cell parameter : a (A) = 9.214705 9.218948 < Cell parameter : b (A) = 9.214287 9.218188 < Cell parameter : c (A) = 9.214878 9.219985 < Cell angle : alpha (o) = 94.724261 94.736780 < Cell angle : beta (o) = 94.736647 94.742932 < Cell angle : gamma (o) = 94.726730 94.730743 < Cell volume : (A**3) = 773.945252 775.031297 --- > Kinetic energy (eV) = 1.356765 1.355671 > Potential energy (eV) = -1541.009156 -1540.859982 > Total energy (eV) = -1539.652391 -1539.504311 > Temperature (K) = 299.896878 299.654995 > C/S temperature (K) = 0.954596 0.836409 > Pressure (GPa) = -0.135256 0.130178 > Cell parameter : a (A) = 9.214708 9.218950 > Cell parameter : b (A) = 9.214293 9.218189 > Cell parameter : c (A) = 9.214878 9.219987 > Cell angle : alpha (o) = 94.724149 94.736750 > Cell angle : beta (o) = 94.736740 94.742983 > Cell angle : gamma (o) = 94.726709 94.730734 > Cell volume : (A**3) = 773.946099 775.031610 2125,2137c2125,2137 < Kinetic energy (eV) = 1.356542 1.355680 < Potential energy (eV) = -1541.001011 -1540.861123 < Total energy (eV) = -1539.644469 -1539.505443 < Temperature (K) = 299.847520 299.657072 < C/S temperature (K) = 0.963154 0.837724 < Pressure (GPa) = -0.101514 0.128314 < Cell parameter : a (A) = 9.214677 9.218915 < Cell parameter : b (A) = 9.214395 9.218158 < Cell parameter : c (A) = 9.214498 9.219942 < Cell angle : alpha (o) = 94.721930 94.736663 < Cell angle : beta (o) = 94.734756 94.742868 < Cell angle : gamma (o) = 94.729481 94.730733 < Cell volume : (A**3) = 773.921861 775.022561 --- > Kinetic energy (eV) = 1.356552 1.355677 > Potential energy (eV) = -1541.001539 -1540.861096 > Total energy (eV) = -1539.644986 -1539.505419 > Temperature (K) = 299.849916 299.656530 > C/S temperature (K) = 0.963296 0.837408 > Pressure (GPa) = -0.100370 0.128367 > Cell parameter : a (A) = 9.214680 9.218916 > Cell parameter : b (A) = 9.214403 9.218159 > Cell parameter : c (A) = 9.214500 9.219944 > Cell angle : alpha (o) = 94.721807 94.736632 > Cell angle : beta (o) = 94.734844 94.742919 > Cell angle : gamma (o) = 94.729461 94.730724 > Cell volume : (A**3) = 773.922974 775.022881 2140,2152c2140,2152 < Kinetic energy (eV) = 1.356541 1.355687 < Potential energy (eV) = -1540.967469 -1540.861954 < Total energy (eV) = -1539.610929 -1539.506267 < Temperature (K) = 299.847355 299.658558 < C/S temperature (K) = 0.984664 0.838872 < Pressure (GPa) = 0.019528 0.127466 < Cell parameter : a (A) = 9.214757 9.218882 < Cell parameter : b (A) = 9.214460 9.218129 < Cell parameter : c (A) = 9.214225 9.219897 < Cell angle : alpha (o) = 94.721734 94.736547 < Cell angle : beta (o) = 94.730929 94.742775 < Cell angle : gamma (o) = 94.731509 94.730740 < Cell volume : (A**3) = 773.913620 775.013898 --- > Kinetic energy (eV) = 1.356535 1.355684 > Potential energy (eV) = -1540.968467 -1540.861935 > Total energy (eV) = -1539.611932 -1539.506251 > Temperature (K) = 299.846012 299.658010 > C/S temperature (K) = 0.983789 0.838552 > Pressure (GPa) = 0.019744 0.127520 > Cell parameter : a (A) = 9.214760 9.218883 > Cell parameter : b (A) = 9.214467 9.218130 > Cell parameter : c (A) = 9.214229 9.219899 > Cell angle : alpha (o) = 94.721602 94.736514 > Cell angle : beta (o) = 94.731020 94.742826 > Cell angle : gamma (o) = 94.731487 94.730730 > Cell volume : (A**3) = 773.914858 775.014224 2155,2167c2155,2167 < Kinetic energy (eV) = 1.357416 1.355700 < Potential energy (eV) = -1540.969769 -1540.862790 < Total energy (eV) = -1539.612353 -1539.507090 < Temperature (K) = 300.040851 299.661522 < C/S temperature (K) = 0.980690 0.839971 < Pressure (GPa) = 0.103488 0.127278 < Cell parameter : a (A) = 9.214939 9.218852 < Cell parameter : b (A) = 9.214477 9.218101 < Cell parameter : c (A) = 9.214175 9.219853 < Cell angle : alpha (o) = 94.723542 94.736446 < Cell angle : beta (o) = 94.727782 94.742658 < Cell angle : gamma (o) = 94.732895 94.730756 < Cell volume : (A**3) = 773.925991 775.005464 --- > Kinetic energy (eV) = 1.357412 1.355698 > Potential energy (eV) = -1540.970509 -1540.862777 > Total energy (eV) = -1539.613097 -1539.507079 > Temperature (K) = 300.040001 299.660971 > C/S temperature (K) = 0.980760 0.839654 > Pressure (GPa) = 0.103055 0.127328 > Cell parameter : a (A) = 9.214942 9.218853 > Cell parameter : b (A) = 9.214484 9.218102 > Cell parameter : c (A) = 9.214178 9.219855 > Cell angle : alpha (o) = 94.723402 94.736413 > Cell angle : beta (o) = 94.727875 94.742710 > Cell angle : gamma (o) = 94.732870 94.730746 > Cell volume : (A**3) = 773.927205 775.005798 2170,2182c2170,2182 < Kinetic energy (eV) = 1.357942 1.355717 < Potential energy (eV) = -1541.058300 -1540.864294 < Total energy (eV) = -1539.700358 -1539.508576 < Temperature (K) = 300.157051 299.665333 < C/S temperature (K) = 0.966573 0.840945 < Pressure (GPa) = 0.080162 0.126912 < Cell parameter : a (A) = 9.215047 9.218822 < Cell parameter : b (A) = 9.214409 9.218072 < Cell parameter : c (A) = 9.214350 9.219811 < Cell angle : alpha (o) = 94.725616 94.736362 < Cell angle : beta (o) = 94.726655 94.742535 < Cell angle : gamma (o) = 94.732043 94.730766 < Cell volume : (A**3) = 773.943964 774.997299 --- > Kinetic energy (eV) = 1.357928 1.355715 > Potential energy (eV) = -1541.058536 -1540.864283 > Total energy (eV) = -1539.700608 -1539.508568 > Temperature (K) = 300.153969 299.664764 > C/S temperature (K) = 0.965590 0.840623 > Pressure (GPa) = 0.079456 0.126957 > Cell parameter : a (A) = 9.215049 9.218824 > Cell parameter : b (A) = 9.214416 9.218073 > Cell parameter : c (A) = 9.214353 9.219812 > Cell angle : alpha (o) = 94.725472 94.736329 > Cell angle : beta (o) = 94.726744 94.742588 > Cell angle : gamma (o) = 94.732018 94.730756 > Cell volume : (A**3) = 773.945071 774.997638 2185,2197c2185,2197 < Kinetic energy (eV) = 1.357291 1.355729 < Potential energy (eV) = -1541.162013 -1540.866566 < Total energy (eV) = -1539.804722 -1539.510837 < Temperature (K) = 300.013106 299.667988 < C/S temperature (K) = 0.965391 0.841895 < Pressure (GPa) = 0.019833 0.126094 < Cell parameter : a (A) = 9.215025 9.218793 < Cell parameter : b (A) = 9.214273 9.218043 < Cell parameter : c (A) = 9.214600 9.219771 < Cell angle : alpha (o) = 94.726419 94.736287 < Cell angle : beta (o) = 94.727963 94.742424 < Cell angle : gamma (o) = 94.729099 94.730753 < Cell volume : (A**3) = 773.952689 774.989325 --- > Kinetic energy (eV) = 1.357282 1.355727 > Potential energy (eV) = -1541.161858 -1540.866554 > Total energy (eV) = -1539.804576 -1539.510828 > Temperature (K) = 300.011116 299.667407 > C/S temperature (K) = 0.964538 0.841569 > Pressure (GPa) = 0.019111 0.126132 > Cell parameter : a (A) = 9.215026 9.218795 > Cell parameter : b (A) = 9.214280 9.218045 > Cell parameter : c (A) = 9.214602 9.219772 > Cell angle : alpha (o) = 94.726277 94.736252 > Cell angle : beta (o) = 94.728048 94.742477 > Cell angle : gamma (o) = 94.729072 94.730743 > Cell volume : (A**3) = 773.953665 774.989669 2200,2212c2200,2212 < Kinetic energy (eV) = 1.355449 1.355727 < Potential energy (eV) = -1541.106782 -1540.868386 < Total energy (eV) = -1539.751333 -1539.512659 < Temperature (K) = 299.605991 299.667518 < C/S temperature (K) = 0.977203 0.842920 < Pressure (GPa) = 0.011581 0.125226 < Cell parameter : a (A) = 9.214987 9.218764 < Cell parameter : b (A) = 9.214219 9.218014 < Cell parameter : c (A) = 9.214716 9.219733 < Cell angle : alpha (o) = 94.725379 94.736204 < Cell angle : beta (o) = 94.730960 94.742337 < Cell angle : gamma (o) = 94.727258 94.730727 < Cell volume : (A**3) = 773.954540 774.981486 --- > Kinetic energy (eV) = 1.355460 1.355725 > Potential energy (eV) = -1541.107159 -1540.868377 > Total energy (eV) = -1539.751700 -1539.512652 > Temperature (K) = 299.608384 299.666960 > C/S temperature (K) = 0.977499 0.842599 > Pressure (GPa) = 0.010966 0.125259 > Cell parameter : a (A) = 9.214986 9.218766 > Cell parameter : b (A) = 9.214226 9.218016 > Cell parameter : c (A) = 9.214718 9.219734 > Cell angle : alpha (o) = 94.725244 94.736169 > Cell angle : beta (o) = 94.731046 94.742390 > Cell angle : gamma (o) = 94.727227 94.730717 > Cell volume : (A**3) = 773.955392 774.981834 2215,2227c2215,2227 < Kinetic energy (eV) = 1.356181 1.355731 < Potential energy (eV) = -1540.987009 -1540.869278 < Total energy (eV) = -1539.630829 -1539.513547 < Temperature (K) = 299.767731 299.668272 < C/S temperature (K) = 0.972085 0.843891 < Pressure (GPa) = 0.028116 0.124495 < Cell parameter : a (A) = 9.214976 9.218736 < Cell parameter : b (A) = 9.214276 9.217986 < Cell parameter : c (A) = 9.214716 9.219695 < Cell angle : alpha (o) = 94.722987 94.736105 < Cell angle : beta (o) = 94.733505 94.742271 < Cell angle : gamma (o) = 94.727282 94.730701 < Cell volume : (A**3) = 773.958257 774.973792 --- > Kinetic energy (eV) = 1.356166 1.355728 > Potential energy (eV) = -1540.987718 -1540.869274 > Total energy (eV) = -1539.631552 -1539.513546 > Temperature (K) = 299.764525 299.667694 > C/S temperature (K) = 0.971792 0.843570 > Pressure (GPa) = 0.027908 0.124527 > Cell parameter : a (A) = 9.214975 9.218737 > Cell parameter : b (A) = 9.214283 9.217988 > Cell parameter : c (A) = 9.214718 9.219696 > Cell angle : alpha (o) = 94.722861 94.736068 > Cell angle : beta (o) = 94.733592 94.742324 > Cell angle : gamma (o) = 94.727245 94.730690 > Cell volume : (A**3) = 773.959024 774.974143 2230,2242c2230,2242 < Kinetic energy (eV) = 1.357578 1.355744 < Potential energy (eV) = -1540.999089 -1540.870247 < Total energy (eV) = -1539.641511 -1539.514502 < Temperature (K) = 300.076597 299.671319 < C/S temperature (K) = 0.966354 0.844805 < Pressure (GPa) = 0.001773 0.123579 < Cell parameter : a (A) = 9.214927 9.218708 < Cell parameter : b (A) = 9.214269 9.217958 < Cell parameter : c (A) = 9.214781 9.219658 < Cell angle : alpha (o) = 94.721030 94.735992 < Cell angle : beta (o) = 94.733908 94.742208 < Cell angle : gamma (o) = 94.726627 94.730671 < Cell volume : (A**3) = 773.961632 774.966239 --- > Kinetic energy (eV) = 1.357568 1.355742 > Potential energy (eV) = -1540.998887 -1540.870242 > Total energy (eV) = -1539.641319 -1539.514500 > Temperature (K) = 300.074355 299.670729 > C/S temperature (K) = 0.966534 0.844488 > Pressure (GPa) = 0.002106 0.123613 > Cell parameter : a (A) = 9.214925 9.218709 > Cell parameter : b (A) = 9.214277 9.217960 > Cell parameter : c (A) = 9.214783 9.219660 > Cell angle : alpha (o) = 94.720911 94.735955 > Cell angle : beta (o) = 94.733993 94.742262 > Cell angle : gamma (o) = 94.726592 94.730660 > Cell volume : (A**3) = 773.962420 774.966593 2245,2257c2245,2257 < Kinetic energy (eV) = 1.358509 1.355765 < Potential energy (eV) = -1541.126402 -1540.872144 < Total energy (eV) = -1539.767893 -1539.516379 < Temperature (K) = 300.282488 299.675846 < C/S temperature (K) = 0.989758 0.845879 < Pressure (GPa) = -0.042603 0.122348 < Cell parameter : a (A) = 9.214868 9.218679 < Cell parameter : b (A) = 9.214142 9.217930 < Cell parameter : c (A) = 9.214887 9.219623 < Cell angle : alpha (o) = 94.721282 94.735883 < Cell angle : beta (o) = 94.732498 94.742136 < Cell angle : gamma (o) = 94.725554 94.730633 < Cell volume : (A**3) = 773.957738 774.958768 --- > Kinetic energy (eV) = 1.358501 1.355762 > Potential energy (eV) = -1541.125545 -1540.872133 > Total energy (eV) = -1539.767044 -1539.516371 > Temperature (K) = 300.280606 299.675246 > C/S temperature (K) = 0.988756 0.845557 > Pressure (GPa) = -0.042484 0.122383 > Cell parameter : a (A) = 9.214866 9.218680 > Cell parameter : b (A) = 9.214151 9.217932 > Cell parameter : c (A) = 9.214889 9.219624 > Cell angle : alpha (o) = 94.721171 94.735846 > Cell angle : beta (o) = 94.732579 94.742190 > Cell angle : gamma (o) = 94.725532 94.730622 > Cell volume : (A**3) = 773.958578 774.959126 2260,2272c2260,2272 < Kinetic energy (eV) = 1.357666 1.355779 < Potential energy (eV) = -1541.252572 -1540.874941 < Total energy (eV) = -1539.894906 -1539.519162 < Temperature (K) = 300.096118 299.678937 < C/S temperature (K) = 0.986985 0.846916 < Pressure (GPa) = -0.049804 0.121084 < Cell parameter : a (A) = 9.214877 9.218651 < Cell parameter : b (A) = 9.214086 9.217902 < Cell parameter : c (A) = 9.214848 9.219588 < Cell angle : alpha (o) = 94.723752 94.735794 < Cell angle : beta (o) = 94.730661 94.742052 < Cell angle : gamma (o) = 94.726628 94.730603 < Cell volume : (A**3) = 773.948418 774.951339 --- > Kinetic energy (eV) = 1.357630 1.355776 > Potential energy (eV) = -1541.251978 -1540.874926 > Total energy (eV) = -1539.894348 -1539.519150 > Temperature (K) = 300.088116 299.678282 > C/S temperature (K) = 0.982690 0.846565 > Pressure (GPa) = -0.050307 0.121115 > Cell parameter : a (A) = 9.214874 9.218652 > Cell parameter : b (A) = 9.214095 9.217903 > Cell parameter : c (A) = 9.214851 9.219589 > Cell angle : alpha (o) = 94.723654 94.735756 > Cell angle : beta (o) = 94.730739 94.742106 > Cell angle : gamma (o) = 94.726619 94.730592 > Cell volume : (A**3) = 773.949224 774.951701 2275,2287c2275,2287 < Kinetic energy (eV) = 1.355131 1.355774 < Potential energy (eV) = -1541.200942 -1540.877321 < Total energy (eV) = -1539.845811 -1539.521547 < Temperature (K) = 299.535846 299.677892 < C/S temperature (K) = 0.982382 0.847905 < Pressure (GPa) = 0.010210 0.120275 < Cell parameter : a (A) = 9.214922 9.218624 < Cell parameter : b (A) = 9.214213 9.217875 < Cell parameter : c (A) = 9.214674 9.219552 < Cell angle : alpha (o) = 94.726419 94.735725 < Cell angle : beta (o) = 94.729192 94.741958 < Cell angle : gamma (o) = 94.729088 94.730592 < Cell volume : (A**3) = 773.943742 774.943985 --- > Kinetic energy (eV) = 1.355135 1.355771 > Potential energy (eV) = -1541.200885 -1540.877305 > Total energy (eV) = -1539.845749 -1539.521534 > Temperature (K) = 299.536682 299.677249 > C/S temperature (K) = 0.982074 0.847554 > Pressure (GPa) = 0.009021 0.120297 > Cell parameter : a (A) = 9.214918 9.218625 > Cell parameter : b (A) = 9.214222 9.217877 > Cell parameter : c (A) = 9.214677 9.219553 > Cell angle : alpha (o) = 94.726340 94.735687 > Cell angle : beta (o) = 94.729276 94.742012 > Cell angle : gamma (o) = 94.729083 94.730581 > Cell volume : (A**3) = 773.944395 774.944348 2290,2302c2290,2302 < Kinetic energy (eV) = 1.355463 1.355772 < Potential energy (eV) = -1541.008099 -1540.878269 < Total energy (eV) = -1539.652637 -1539.522497 < Temperature (K) = 299.609101 299.677394 < C/S temperature (K) = 0.962242 0.848734 < Pressure (GPa) = 0.077747 0.119966 < Cell parameter : a (A) = 9.214980 9.218598 < Cell parameter : b (A) = 9.214419 9.217850 < Cell parameter : c (A) = 9.214523 9.219516 < Cell angle : alpha (o) = 94.726720 94.735660 < Cell angle : beta (o) = 94.728529 94.741861 < Cell angle : gamma (o) = 94.730200 94.730589 < Cell volume : (A**3) = 773.952278 774.936798 --- > Kinetic energy (eV) = 1.355462 1.355769 > Potential energy (eV) = -1541.008326 -1540.878254 > Total energy (eV) = -1539.652864 -1539.522485 > Temperature (K) = 299.608932 299.676753 > C/S temperature (K) = 0.962629 0.848388 > Pressure (GPa) = 0.076266 0.119977 > Cell parameter : a (A) = 9.214974 9.218599 > Cell parameter : b (A) = 9.214427 9.217852 > Cell parameter : c (A) = 9.214526 9.219517 > Cell angle : alpha (o) = 94.726661 94.735622 > Cell angle : beta (o) = 94.728626 94.741915 > Cell angle : gamma (o) = 94.730191 94.730579 > Cell volume : (A**3) = 773.952678 774.937162 2305,2317c2305,2317 < Kinetic energy (eV) = 1.357091 1.355781 < Potential energy (eV) = -1540.982553 -1540.879019 < Total energy (eV) = -1539.625461 -1539.523237 < Temperature (K) = 299.969074 299.679492 < C/S temperature (K) = 0.960703 0.849539 < Pressure (GPa) = 0.059445 0.119528 < Cell parameter : a (A) = 9.215071 9.218572 < Cell parameter : b (A) = 9.214560 9.217826 < Cell parameter : c (A) = 9.214435 9.219479 < Cell angle : alpha (o) = 94.724332 94.735579 < Cell angle : beta (o) = 94.729377 94.741771 < Cell angle : gamma (o) = 94.730326 94.730587 < Cell volume : (A**3) = 773.966106 774.929815 --- > Kinetic energy (eV) = 1.357104 1.355779 > Potential energy (eV) = -1540.981816 -1540.878999 > Total energy (eV) = -1539.624712 -1539.523221 > Temperature (K) = 299.971858 299.678877 > C/S temperature (K) = 0.963182 0.849214 > Pressure (GPa) = 0.058319 0.119531 > Cell parameter : a (A) = 9.215064 9.218573 > Cell parameter : b (A) = 9.214567 9.217828 > Cell parameter : c (A) = 9.214438 9.219480 > Cell angle : alpha (o) = 94.724286 94.735540 > Cell angle : beta (o) = 94.729492 94.741826 > Cell angle : gamma (o) = 94.730319 94.730577 > Cell volume : (A**3) = 773.966262 774.930177 2320,2332c2320,2332 < Kinetic energy (eV) = 1.357935 1.355797 < Potential energy (eV) = -1541.056637 -1540.880288 < Total energy (eV) = -1539.698702 -1539.524491 < Temperature (K) = 300.155577 299.682893 < C/S temperature (K) = 0.969463 0.850396 < Pressure (GPa) = -0.026207 0.118487 < Cell parameter : a (A) = 9.215134 9.218548 < Cell parameter : b (A) = 9.214574 9.217803 < Cell parameter : c (A) = 9.214388 9.219443 < Cell angle : alpha (o) = 94.721145 94.735476 < Cell angle : beta (o) = 94.731205 94.741696 < Cell angle : gamma (o) = 94.730891 94.730590 < Cell volume : (A**3) = 773.969583 774.922956 --- > Kinetic energy (eV) = 1.357943 1.355794 > Potential energy (eV) = -1541.055525 -1540.880260 > Total energy (eV) = -1539.697582 -1539.524466 > Temperature (K) = 300.157265 299.682294 > C/S temperature (K) = 0.969573 0.850073 > Pressure (GPa) = -0.026900 0.118485 > Cell parameter : a (A) = 9.215126 9.218549 > Cell parameter : b (A) = 9.214581 9.217805 > Cell parameter : c (A) = 9.214390 9.219444 > Cell angle : alpha (o) = 94.721103 94.735437 > Cell angle : beta (o) = 94.731327 94.741751 > Cell angle : gamma (o) = 94.730898 94.730579 > Cell volume : (A**3) = 773.969574 774.923316 2335,2347c2335,2347 < Kinetic energy (eV) = 1.357221 1.355807 < Potential energy (eV) = -1541.159031 -1540.882264 < Total energy (eV) = -1539.801810 -1539.526458 < Temperature (K) = 299.997713 299.685125 < C/S temperature (K) = 0.952694 0.851121 < Pressure (GPa) = -0.094516 0.116978 < Cell parameter : a (A) = 9.215044 9.218523 < Cell parameter : b (A) = 9.214480 9.217779 < Cell parameter : c (A) = 9.214397 9.219407 < Cell angle : alpha (o) = 94.718560 94.735356 < Cell angle : beta (o) = 94.731711 94.741625 < Cell angle : gamma (o) = 94.730637 94.730590 < Cell volume : (A**3) = 773.957827 774.916111 --- > Kinetic energy (eV) = 1.357228 1.355804 > Potential energy (eV) = -1541.158810 -1540.882236 > Total energy (eV) = -1539.801581 -1539.526432 > Temperature (K) = 299.999359 299.684542 > C/S temperature (K) = 0.952395 0.850799 > Pressure (GPa) = -0.094886 0.116973 > Cell parameter : a (A) = 9.215036 9.218524 > Cell parameter : b (A) = 9.214488 9.217781 > Cell parameter : c (A) = 9.214397 9.219408 > Cell angle : alpha (o) = 94.718510 94.735317 > Cell angle : beta (o) = 94.731823 94.741680 > Cell angle : gamma (o) = 94.730666 94.730580 > Cell volume : (A**3) = 773.957721 774.916467 2350,2362c2350,2362 < Kinetic energy (eV) = 1.355647 1.355806 < Potential energy (eV) = -1541.138579 -1540.884069 < Total energy (eV) = -1539.782932 -1539.528264 < Temperature (K) = 299.649851 299.684877 < C/S temperature (K) = 0.972344 0.851975 < Pressure (GPa) = -0.076687 0.115617 < Cell parameter : a (A) = 9.214883 9.218497 < Cell parameter : b (A) = 9.214425 9.217756 < Cell parameter : c (A) = 9.214351 9.219371 < Cell angle : alpha (o) = 94.717400 94.735229 < Cell angle : beta (o) = 94.729615 94.741540 < Cell angle : gamma (o) = 94.729858 94.730585 < Cell volume : (A**3) = 773.940711 774.909242 --- > Kinetic energy (eV) = 1.355647 1.355803 > Potential energy (eV) = -1541.138876 -1540.884043 > Total energy (eV) = -1539.783229 -1539.528240 > Temperature (K) = 299.649831 299.684298 > C/S temperature (K) = 0.971878 0.851652 > Pressure (GPa) = -0.076696 0.115612 > Cell parameter : a (A) = 9.214874 9.218498 > Cell parameter : b (A) = 9.214433 9.217758 > Cell parameter : c (A) = 9.214351 9.219373 > Cell angle : alpha (o) = 94.717334 94.735191 > Cell angle : beta (o) = 94.729711 94.741596 > Cell angle : gamma (o) = 94.729901 94.730575 > Cell volume : (A**3) = 773.940567 774.909595 2365,2377c2365,2377 < Kinetic energy (eV) = 1.355233 1.355802 < Potential energy (eV) = -1540.957007 -1540.884580 < Total energy (eV) = -1539.601774 -1539.528778 < Temperature (K) = 299.558370 299.683992 < C/S temperature (K) = 0.992290 0.852956 < Pressure (GPa) = 0.005292 0.114846 < Cell parameter : a (A) = 9.214873 9.218472 < Cell parameter : b (A) = 9.214583 9.217734 < Cell parameter : c (A) = 9.214109 9.219334 < Cell angle : alpha (o) = 94.718649 94.735113 < Cell angle : beta (o) = 94.726124 94.741432 < Cell angle : gamma (o) = 94.731297 94.730590 < Cell volume : (A**3) = 773.933823 774.902421 --- > Kinetic energy (eV) = 1.355225 1.355799 > Potential energy (eV) = -1540.957448 -1540.884556 > Total energy (eV) = -1539.602223 -1539.528757 > Temperature (K) = 299.556542 299.683404 > C/S temperature (K) = 0.991385 0.852629 > Pressure (GPa) = 0.006002 0.114846 > Cell parameter : a (A) = 9.214864 9.218473 > Cell parameter : b (A) = 9.214591 9.217735 > Cell parameter : c (A) = 9.214109 9.219336 > Cell angle : alpha (o) = 94.718566 94.735074 > Cell angle : beta (o) = 94.726210 94.741489 > Cell angle : gamma (o) = 94.731334 94.730580 > Cell volume : (A**3) = 773.933734 774.902771 2380,2392c2380,2392 < Kinetic energy (eV) = 1.357186 1.355811 < Potential energy (eV) = -1540.903632 -1540.884712 < Total energy (eV) = -1539.546446 -1539.528900 < Temperature (K) = 299.990030 299.686118 < C/S temperature (K) = 0.975898 0.853810 < Pressure (GPa) = 0.050732 0.114400 < Cell parameter : a (A) = 9.214991 9.218448 < Cell parameter : b (A) = 9.214882 9.217714 < Cell parameter : c (A) = 9.213799 9.219296 < Cell angle : alpha (o) = 94.721568 94.735019 < Cell angle : beta (o) = 94.722998 94.741304 < Cell angle : gamma (o) = 94.734006 94.730614 < Cell volume : (A**3) = 773.939757 774.895736 --- > Kinetic energy (eV) = 1.357164 1.355809 > Potential energy (eV) = -1540.903343 -1540.884687 > Total energy (eV) = -1539.546179 -1539.528878 > Temperature (K) = 299.985031 299.685499 > C/S temperature (K) = 0.974023 0.853472 > Pressure (GPa) = 0.052485 0.114412 > Cell parameter : a (A) = 9.214982 9.218448 > Cell parameter : b (A) = 9.214890 9.217716 > Cell parameter : c (A) = 9.213802 9.219297 > Cell angle : alpha (o) = 94.721474 94.734980 > Cell angle : beta (o) = 94.723080 94.741361 > Cell angle : gamma (o) = 94.734015 94.730604 > Cell volume : (A**3) = 773.939891 774.896084 2395,2407c2395,2407 < Kinetic energy (eV) = 1.357370 1.355822 < Potential energy (eV) = -1540.941686 -1540.885105 < Total energy (eV) = -1539.584315 -1539.529283 < Temperature (K) = 300.030729 299.688494 < C/S temperature (K) = 0.970650 0.854616 < Pressure (GPa) = 0.026802 0.113795 < Cell parameter : a (A) = 9.215027 9.218424 < Cell parameter : b (A) = 9.215021 9.217695 < Cell parameter : c (A) = 9.213722 9.219258 < Cell angle : alpha (o) = 94.723515 94.734940 < Cell angle : beta (o) = 94.721682 94.741169 < Cell angle : gamma (o) = 94.733676 94.730635 < Cell volume : (A**3) = 773.947610 774.889197 --- > Kinetic energy (eV) = 1.357370 1.355819 > Potential energy (eV) = -1540.940728 -1540.885073 > Total energy (eV) = -1539.583358 -1539.529254 > Temperature (K) = 300.030733 299.687880 > C/S temperature (K) = 0.970631 0.854280 > Pressure (GPa) = 0.028821 0.113821 > Cell parameter : a (A) = 9.215019 9.218425 > Cell parameter : b (A) = 9.215029 9.217697 > Cell parameter : c (A) = 9.213727 9.219259 > Cell angle : alpha (o) = 94.723413 94.734900 > Cell angle : beta (o) = 94.721757 94.741226 > Cell angle : gamma (o) = 94.733647 94.730625 > Cell volume : (A**3) = 773.948106 774.889546 2410,2422c2410,2422 < Kinetic energy (eV) = 1.358027 1.355837 < Potential energy (eV) = -1541.046409 -1540.886210 < Total energy (eV) = -1539.688382 -1539.530372 < Temperature (K) = 300.175829 299.691832 < C/S temperature (K) = 0.974896 0.855440 < Pressure (GPa) = -0.026829 0.112832 < Cell parameter : a (A) = 9.214930 9.218400 < Cell parameter : b (A) = 9.214889 9.217676 < Cell parameter : c (A) = 9.213926 9.219221 < Cell angle : alpha (o) = 94.723422 94.734861 < Cell angle : beta (o) = 94.723396 94.741047 < Cell angle : gamma (o) = 94.730447 94.730633 < Cell volume : (A**3) = 773.947452 774.882747 --- > Kinetic energy (eV) = 1.358052 1.355835 > Potential energy (eV) = -1541.046540 -1540.886179 > Total energy (eV) = -1539.688487 -1539.530345 > Temperature (K) = 300.181492 299.691261 > C/S temperature (K) = 0.975827 0.855112 > Pressure (GPa) = -0.026036 0.112863 > Cell parameter : a (A) = 9.214924 9.218401 > Cell parameter : b (A) = 9.214896 9.217678 > Cell parameter : c (A) = 9.213932 9.219223 > Cell angle : alpha (o) = 94.723314 94.734821 > Cell angle : beta (o) = 94.723460 94.741104 > Cell angle : gamma (o) = 94.730391 94.730623 > Cell volume : (A**3) = 773.948222 774.883099 2425,2437c2425,2437 < Kinetic energy (eV) = 1.356623 1.355843 < Potential energy (eV) = -1541.093318 -1540.887618 < Total energy (eV) = -1539.736695 -1539.531776 < Temperature (K) = 299.865589 299.693014 < C/S temperature (K) = 0.987126 0.856335 < Pressure (GPa) = -0.029328 0.111865 < Cell parameter : a (A) = 9.214816 9.218376 < Cell parameter : b (A) = 9.214707 9.217656 < Cell parameter : c (A) = 9.214154 9.219187 < Cell angle : alpha (o) = 94.722201 94.734775 < Cell angle : beta (o) = 94.727105 94.740953 < Cell angle : gamma (o) = 94.728656 94.730620 < Cell volume : (A**3) = 773.940984 774.876340 --- > Kinetic energy (eV) = 1.356627 1.355840 > Potential energy (eV) = -1541.094751 -1540.887598 > Total energy (eV) = -1539.738124 -1539.531758 > Temperature (K) = 299.866348 299.692452 > C/S temperature (K) = 0.986998 0.856010 > Pressure (GPa) = -0.030019 0.111892 > Cell parameter : a (A) = 9.214811 9.218376 > Cell parameter : b (A) = 9.214713 9.217658 > Cell parameter : c (A) = 9.214160 9.219188 > Cell angle : alpha (o) = 94.722088 94.734734 > Cell angle : beta (o) = 94.727150 94.741009 > Cell angle : gamma (o) = 94.728587 94.730610 > Cell volume : (A**3) = 773.941754 774.876695 2440,2452c2440,2452 < Kinetic energy (eV) = 1.355567 1.355841 < Potential energy (eV) = -1541.002913 -1540.888398 < Total energy (eV) = -1539.647346 -1539.532557 < Temperature (K) = 299.632136 299.692603 < C/S temperature (K) = 0.975220 0.857139 < Pressure (GPa) = 0.039525 0.111377 < Cell parameter : a (A) = 9.214766 9.218351 < Cell parameter : b (A) = 9.214710 9.217636 < Cell parameter : c (A) = 9.214218 9.219153 < Cell angle : alpha (o) = 94.720289 94.734677 < Cell angle : beta (o) = 94.729127 94.740873 < Cell angle : gamma (o) = 94.729583 94.730613 < Cell volume : (A**3) = 773.941118 774.870021 --- > Kinetic energy (eV) = 1.355547 1.355838 > Potential energy (eV) = -1541.003862 -1540.888384 > Total energy (eV) = -1539.648315 -1539.532546 > Temperature (K) = 299.627642 299.692014 > C/S temperature (K) = 0.974032 0.856807 > Pressure (GPa) = 0.038313 0.111395 > Cell parameter : a (A) = 9.214761 9.218352 > Cell parameter : b (A) = 9.214716 9.217638 > Cell parameter : c (A) = 9.214222 9.219155 > Cell angle : alpha (o) = 94.720163 94.734636 > Cell angle : beta (o) = 94.729148 94.740929 > Cell angle : gamma (o) = 94.729514 94.730602 > Cell volume : (A**3) = 773.941699 774.870378 2455,2467c2455,2467 < Kinetic energy (eV) = 1.356526 1.355845 < Potential energy (eV) = -1540.916404 -1540.888585 < Total energy (eV) = -1539.559878 -1539.532740 < Temperature (K) = 299.843986 299.693619 < C/S temperature (K) = 0.962280 0.857844 < Pressure (GPa) = 0.083975 0.111191 < Cell parameter : a (A) = 9.214813 9.218328 < Cell parameter : b (A) = 9.214939 9.217618 < Cell parameter : c (A) = 9.214069 9.219119 < Cell angle : alpha (o) = 94.718390 94.734568 < Cell angle : beta (o) = 94.727353 94.740782 < Cell angle : gamma (o) = 94.732015 94.730622 < Cell volume : (A**3) = 773.953262 774.863869 --- > Kinetic energy (eV) = 1.356502 1.355842 > Potential energy (eV) = -1540.916382 -1540.888572 > Total energy (eV) = -1539.559880 -1539.532729 > Temperature (K) = 299.838820 299.692999 > C/S temperature (K) = 0.960931 0.857506 > Pressure (GPa) = 0.083107 0.111203 > Cell parameter : a (A) = 9.214807 9.218328 > Cell parameter : b (A) = 9.214945 9.217620 > Cell parameter : c (A) = 9.214071 9.219120 > Cell angle : alpha (o) = 94.718243 94.734526 > Cell angle : beta (o) = 94.727356 94.740838 > Cell angle : gamma (o) = 94.731958 94.730611 > Cell volume : (A**3) = 773.953646 774.864225 2470,2482c2470,2482 < Kinetic energy (eV) = 1.357753 1.355858 < Potential energy (eV) = -1540.956260 -1540.889037 < Total energy (eV) = -1539.598507 -1539.533179 < Temperature (K) = 300.115346 299.696430 < C/S temperature (K) = 0.965740 0.858564 < Pressure (GPa) = 0.034217 0.110676 < Cell parameter : a (A) = 9.214979 9.218305 < Cell parameter : b (A) = 9.215272 9.217602 < Cell parameter : c (A) = 9.213716 9.219083 < Cell angle : alpha (o) = 94.718430 94.734460 < Cell angle : beta (o) = 94.723528 94.740667 < Cell angle : gamma (o) = 94.735936 94.730658 < Cell volume : (A**3) = 773.965411 774.857879 --- > Kinetic energy (eV) = 1.357760 1.355855 > Potential energy (eV) = -1540.955603 -1540.889019 > Total energy (eV) = -1539.597843 -1539.533163 > Temperature (K) = 300.116827 299.695825 > C/S temperature (K) = 0.966418 0.858232 > Pressure (GPa) = 0.033578 0.110684 > Cell parameter : a (A) = 9.214972 9.218306 > Cell parameter : b (A) = 9.215278 9.217604 > Cell parameter : c (A) = 9.213718 9.219084 > Cell angle : alpha (o) = 94.718265 94.734417 > Cell angle : beta (o) = 94.723530 94.740722 > Cell angle : gamma (o) = 94.735896 94.730646 > Cell volume : (A**3) = 773.965668 774.858235 2485,2497c2485,2497 < Kinetic energy (eV) = 1.358632 1.355876 < Potential energy (eV) = -1541.115048 -1540.890533 < Total energy (eV) = -1539.756416 -1539.534657 < Temperature (K) = 300.309600 299.700491 < C/S temperature (K) = 0.983328 0.859390 < Pressure (GPa) = -0.069498 0.109483 < Cell parameter : a (A) = 9.215135 9.218284 < Cell parameter : b (A) = 9.215505 9.217588 < Cell parameter : c (A) = 9.213332 9.219045 < Cell angle : alpha (o) = 94.720706 94.734369 < Cell angle : beta (o) = 94.720310 94.740532 < Cell angle : gamma (o) = 94.739793 94.730718 < Cell volume : (A**3) = 773.962177 774.851947 --- > Kinetic energy (eV) = 1.358657 1.355874 > Potential energy (eV) = -1541.115359 -1540.890518 > Total energy (eV) = -1539.756703 -1539.534644 > Temperature (K) = 300.315041 299.699926 > C/S temperature (K) = 0.984683 0.859069 > Pressure (GPa) = -0.070408 0.109485 > Cell parameter : a (A) = 9.215128 9.218285 > Cell parameter : b (A) = 9.215509 9.217590 > Cell parameter : c (A) = 9.213333 9.219046 > Cell angle : alpha (o) = 94.720534 94.734325 > Cell angle : beta (o) = 94.720319 94.740587 > Cell angle : gamma (o) = 94.739756 94.730707 > Cell volume : (A**3) = 773.962298 774.852301 2500,2512c2500,2512 < Kinetic energy (eV) = 1.355693 1.355875 < Potential energy (eV) = -1541.153630 -1540.892264 < Total energy (eV) = -1539.797937 -1539.536389 < Temperature (K) = 299.659943 299.700224 < C/S temperature (K) = 0.960045 0.860052 < Pressure (GPa) = -0.099780 0.108109 < Cell parameter : a (A) = 9.215101 9.218263 < Cell parameter : b (A) = 9.215474 9.217574 < Cell parameter : c (A) = 9.213199 9.219006 < Cell angle : alpha (o) = 94.722744 94.734293 < Cell angle : beta (o) = 94.718661 94.740388 < Cell angle : gamma (o) = 94.739813 94.730778 < Cell volume : (A**3) = 773.945099 774.845981 --- > Kinetic energy (eV) = 1.355702 1.355873 > Potential energy (eV) = -1541.154825 -1540.892256 > Total energy (eV) = -1539.799122 -1539.536384 > Temperature (K) = 299.662020 299.699676 > C/S temperature (K) = 0.960560 0.859737 > Pressure (GPa) = -0.100539 0.108106 > Cell parameter : a (A) = 9.215094 9.218264 > Cell parameter : b (A) = 9.215475 9.217576 > Cell parameter : c (A) = 9.213202 9.219008 > Cell angle : alpha (o) = 94.722573 94.734248 > Cell angle : beta (o) = 94.718673 94.740443 > Cell angle : gamma (o) = 94.739764 94.730766 > Cell volume : (A**3) = 773.945054 774.846333 2515,2527c2515,2527 < Kinetic energy (eV) = 1.356240 1.355878 < Potential energy (eV) = -1541.044115 -1540.893257 < Total energy (eV) = -1539.687875 -1539.537379 < Temperature (K) = 299.780793 299.700751 < C/S temperature (K) = 0.972483 0.860787 < Pressure (GPa) = -0.042781 0.107125 < Cell parameter : a (A) = 9.214931 9.218242 < Cell parameter : b (A) = 9.215261 9.217559 < Cell parameter : c (A) = 9.213369 9.218969 < Cell angle : alpha (o) = 94.722542 94.734216 < Cell angle : beta (o) = 94.718992 94.740248 < Cell angle : gamma (o) = 94.736232 94.730814 < Cell volume : (A**3) = 773.931378 774.840003 --- > Kinetic energy (eV) = 1.356222 1.355875 > Potential energy (eV) = -1541.045042 -1540.893255 > Total energy (eV) = -1539.688820 -1539.537380 > Temperature (K) = 299.776901 299.700181 > C/S temperature (K) = 0.971635 0.860469 > Pressure (GPa) = -0.042403 0.107124 > Cell parameter : a (A) = 9.214925 9.218242 > Cell parameter : b (A) = 9.215261 9.217561 > Cell parameter : c (A) = 9.213371 9.218971 > Cell angle : alpha (o) = 94.722375 94.734170 > Cell angle : beta (o) = 94.719001 94.740303 > Cell angle : gamma (o) = 94.736164 94.730802 > Cell volume : (A**3) = 773.931284 774.840352 2530,2542c2530,2542 < Kinetic energy (eV) = 1.356870 1.355884 < Potential energy (eV) = -1541.032848 -1540.894163 < Total energy (eV) = -1539.675978 -1539.538279 < Temperature (K) = 299.920146 299.702176 < C/S temperature (K) = 0.968252 0.861485 < Pressure (GPa) = 0.008227 0.106483 < Cell parameter : a (A) = 9.214814 9.218219 < Cell parameter : b (A) = 9.215144 9.217543 < Cell parameter : c (A) = 9.213536 9.218934 < Cell angle : alpha (o) = 94.720407 94.734126 < Cell angle : beta (o) = 94.721087 94.740124 < Cell angle : gamma (o) = 94.733917 94.730834 < Cell volume : (A**3) = 773.928680 774.834085 --- > Kinetic energy (eV) = 1.356859 1.355881 > Potential energy (eV) = -1541.032407 -1540.894159 > Total energy (eV) = -1539.675548 -1539.538277 > Temperature (K) = 299.917706 299.701593 > C/S temperature (K) = 0.968541 0.861170 > Pressure (GPa) = 0.009995 0.106494 > Cell parameter : a (A) = 9.214809 9.218220 > Cell parameter : b (A) = 9.215144 9.217546 > Cell parameter : c (A) = 9.213539 9.218936 > Cell angle : alpha (o) = 94.720236 94.734080 > Cell angle : beta (o) = 94.721088 94.740178 > Cell angle : gamma (o) = 94.733832 94.730821 > Cell volume : (A**3) = 773.928782 774.834433 2545,2557c2545,2557 < Kinetic energy (eV) = 1.357711 1.355896 < Potential energy (eV) = -1541.070923 -1540.895304 < Total energy (eV) = -1539.713212 -1539.539408 < Temperature (K) = 300.106015 299.704781 < C/S temperature (K) = 0.980954 0.862256 < Pressure (GPa) = 0.017277 0.105907 < Cell parameter : a (A) = 9.214797 9.218197 < Cell parameter : b (A) = 9.215238 9.217529 < Cell parameter : c (A) = 9.213491 9.218899 < Cell angle : alpha (o) = 94.717610 94.734019 < Cell angle : beta (o) = 94.722830 94.740012 < Cell angle : gamma (o) = 94.734928 94.730860 < Cell volume : (A**3) = 773.931423 774.828262 --- > Kinetic energy (eV) = 1.357710 1.355893 > Potential energy (eV) = -1541.069757 -1540.895291 > Total energy (eV) = -1539.712047 -1539.539398 > Temperature (K) = 300.105743 299.704201 > C/S temperature (K) = 0.980609 0.861941 > Pressure (GPa) = 0.019373 0.105931 > Cell parameter : a (A) = 9.214793 9.218197 > Cell parameter : b (A) = 9.215240 9.217531 > Cell parameter : c (A) = 9.213495 9.218901 > Cell angle : alpha (o) = 94.717429 94.733973 > Cell angle : beta (o) = 94.722824 94.740066 > Cell angle : gamma (o) = 94.734831 94.730847 > Cell volume : (A**3) = 773.931895 774.828610 2560,2572c2560,2572 < Kinetic energy (eV) = 1.357753 1.355908 < Potential energy (eV) = -1541.167284 -1540.897047 < Total energy (eV) = -1539.809530 -1539.541139 < Temperature (K) = 300.115343 299.707413 < C/S temperature (K) = 0.982078 0.863024 < Pressure (GPa) = 0.004181 0.105255 < Cell parameter : a (A) = 9.214802 9.218175 < Cell parameter : b (A) = 9.215384 9.217515 < Cell parameter : c (A) = 9.213359 9.218864 < Cell angle : alpha (o) = 94.715876 94.733903 < Cell angle : beta (o) = 94.722614 94.739901 < Cell angle : gamma (o) = 94.736685 94.730898 < Cell volume : (A**3) = 773.933284 774.822525 --- > Kinetic energy (eV) = 1.357761 1.355905 > Potential energy (eV) = -1541.167164 -1540.897034 > Total energy (eV) = -1539.809402 -1539.541129 > Temperature (K) = 300.117136 299.706848 > C/S temperature (K) = 0.981369 0.862706 > Pressure (GPa) = 0.005298 0.105286 > Cell parameter : a (A) = 9.214799 9.218176 > Cell parameter : b (A) = 9.215388 9.217517 > Cell parameter : c (A) = 9.213364 9.218865 > Cell angle : alpha (o) = 94.715684 94.733855 > Cell angle : beta (o) = 94.722604 94.739954 > Cell angle : gamma (o) = 94.736586 94.730884 > Cell volume : (A**3) = 773.934060 774.822875 2575,2587c2575,2587 < Kinetic energy (eV) = 1.356073 1.355909 < Potential energy (eV) = -1541.177535 -1540.898834 < Total energy (eV) = -1539.821462 -1539.542925 < Temperature (K) = 299.743885 299.707645 < C/S temperature (K) = 0.974860 0.863736 < Pressure (GPa) = 0.017493 0.104696 < Cell parameter : a (A) = 9.214839 9.218154 < Cell parameter : b (A) = 9.215438 9.217502 < Cell parameter : c (A) = 9.213294 9.218828 < Cell angle : alpha (o) = 94.716901 94.733795 < Cell angle : beta (o) = 94.721174 94.739782 < Cell angle : gamma (o) = 94.737856 94.730942 < Cell volume : (A**3) = 773.934498 774.816869 --- > Kinetic energy (eV) = 1.356069 1.355906 > Potential energy (eV) = -1541.178266 -1540.898826 > Total energy (eV) = -1539.822197 -1539.542919 > Temperature (K) = 299.743065 299.707079 > C/S temperature (K) = 0.974079 0.863416 > Pressure (GPa) = 0.017399 0.104726 > Cell parameter : a (A) = 9.214836 9.218154 > Cell parameter : b (A) = 9.215442 9.217504 > Cell parameter : c (A) = 9.213299 9.218830 > Cell angle : alpha (o) = 94.716706 94.733746 > Cell angle : beta (o) = 94.721166 94.739835 > Cell angle : gamma (o) = 94.737763 94.730928 > Cell volume : (A**3) = 773.935364 774.817222 2590,2602c2590,2602 < Kinetic energy (eV) = 1.355693 1.355907 < Potential energy (eV) = -1541.060882 -1540.899859 < Total energy (eV) = -1539.705188 -1539.543952 < Temperature (K) = 299.660055 299.707344 < C/S temperature (K) = 0.963031 0.864364 < Pressure (GPa) = 0.050291 0.104350 < Cell parameter : a (A) = 9.214933 9.218134 < Cell parameter : b (A) = 9.215440 9.217489 < Cell parameter : c (A) = 9.213315 9.218793 < Cell angle : alpha (o) = 94.720401 94.733710 < Cell angle : beta (o) = 94.719789 94.739655 < Cell angle : gamma (o) = 94.738762 94.730991 < Cell volume : (A**3) = 773.940592 774.811322 --- > Kinetic energy (eV) = 1.355686 1.355905 > Potential energy (eV) = -1541.061263 -1540.899854 > Total energy (eV) = -1539.705577 -1539.543949 > Temperature (K) = 299.658389 299.706770 > C/S temperature (K) = 0.963373 0.864048 > Pressure (GPa) = 0.049559 0.104376 > Cell parameter : a (A) = 9.214931 9.218134 > Cell parameter : b (A) = 9.215442 9.217491 > Cell parameter : c (A) = 9.213320 9.218795 > Cell angle : alpha (o) = 94.720210 94.733660 > Cell angle : beta (o) = 94.719788 94.739708 > Cell angle : gamma (o) = 94.738677 94.730977 > Cell volume : (A**3) = 773.941375 774.811679 2605,2617c2605,2617 < Kinetic energy (eV) = 1.356240 1.355909 < Potential energy (eV) = -1541.001599 -1540.900499 < Total energy (eV) = -1539.645359 -1539.544590 < Temperature (K) = 299.780858 299.707806 < C/S temperature (K) = 0.949451 0.864900 < Pressure (GPa) = 0.058796 0.104063 < Cell parameter : a (A) = 9.214977 9.218114 < Cell parameter : b (A) = 9.215411 9.217476 < Cell parameter : c (A) = 9.213444 9.218760 < Cell angle : alpha (o) = 94.723734 94.733647 < Cell angle : beta (o) = 94.718828 94.739524 < Cell angle : gamma (o) = 94.737906 94.731035 < Cell volume : (A**3) = 773.950851 774.805911 --- > Kinetic energy (eV) = 1.356232 1.355907 > Potential energy (eV) = -1541.000682 -1540.900488 > Total energy (eV) = -1539.644450 -1539.544581 > Temperature (K) = 299.779065 299.707225 > C/S temperature (K) = 0.949905 0.864588 > Pressure (GPa) = 0.057895 0.104082 > Cell parameter : a (A) = 9.214974 9.218114 > Cell parameter : b (A) = 9.215413 9.217478 > Cell parameter : c (A) = 9.213449 9.218761 > Cell angle : alpha (o) = 94.723552 94.733597 > Cell angle : beta (o) = 94.718835 94.739576 > Cell angle : gamma (o) = 94.737821 94.731020 > Cell volume : (A**3) = 773.951481 774.806269 2620,2632c2620,2632 < Kinetic energy (eV) = 1.357356 1.355919 < Potential energy (eV) = -1541.001176 -1540.901128 < Total energy (eV) = -1539.643821 -1539.545210 < Temperature (K) = 300.027444 299.709804 < C/S temperature (K) = 0.944980 0.865400 < Pressure (GPa) = 0.024677 0.103565 < Cell parameter : a (A) = 9.214915 9.218094 < Cell parameter : b (A) = 9.215333 9.217462 < Cell parameter : c (A) = 9.213645 9.218728 < Cell angle : alpha (o) = 94.724332 94.733589 < Cell angle : beta (o) = 94.718752 94.739394 < Cell angle : gamma (o) = 94.734858 94.731059 < Cell volume : (A**3) = 773.959123 774.800618 --- > Kinetic energy (eV) = 1.357352 1.355916 > Potential energy (eV) = -1540.999737 -1540.901108 > Total energy (eV) = -1539.642385 -1539.545192 > Temperature (K) = 300.026597 299.709221 > C/S temperature (K) = 0.944279 0.865086 > Pressure (GPa) = 0.023707 0.103579 > Cell parameter : a (A) = 9.214911 9.218094 > Cell parameter : b (A) = 9.215334 9.217464 > Cell parameter : c (A) = 9.213650 9.218729 > Cell angle : alpha (o) = 94.724163 94.733538 > Cell angle : beta (o) = 94.718767 94.739446 > Cell angle : gamma (o) = 94.734766 94.731043 > Cell volume : (A**3) = 773.959584 774.800977 2635,2647c2635,2647 < Kinetic energy (eV) = 1.358097 1.355932 < Potential energy (eV) = -1541.146954 -1540.902655 < Total energy (eV) = -1539.788857 -1539.546723 < Temperature (K) = 300.191348 299.712795 < C/S temperature (K) = 0.953266 0.865946 < Pressure (GPa) = -0.039266 0.102678 < Cell parameter : a (A) = 9.214857 9.218074 < Cell parameter : b (A) = 9.215267 9.217448 < Cell parameter : c (A) = 9.213718 9.218696 < Cell angle : alpha (o) = 94.722226 94.733519 < Cell angle : beta (o) = 94.720224 94.739275 < Cell angle : gamma (o) = 94.733066 94.731071 < Cell volume : (A**3) = 773.957752 774.795383 --- > Kinetic energy (eV) = 1.358102 1.355929 > Potential energy (eV) = -1541.146430 -1540.902632 > Total energy (eV) = -1539.788329 -1539.546702 > Temperature (K) = 300.192376 299.712222 > C/S temperature (K) = 0.952525 0.865630 > Pressure (GPa) = -0.040141 0.102686 > Cell parameter : a (A) = 9.214854 9.218074 > Cell parameter : b (A) = 9.215266 9.217451 > Cell parameter : c (A) = 9.213722 9.218698 > Cell angle : alpha (o) = 94.722069 94.733467 > Cell angle : beta (o) = 94.720244 94.739327 > Cell angle : gamma (o) = 94.732973 94.731055 > Cell volume : (A**3) = 773.958043 774.795742 2650,2662c2650,2662 < Kinetic energy (eV) = 1.355894 1.355932 < Potential energy (eV) = -1541.181591 -1540.904377 < Total energy (eV) = -1539.825697 -1539.548445 < Temperature (K) = 299.704353 299.712743 < C/S temperature (K) = 0.957168 0.866509 < Pressure (GPa) = -0.047162 0.101755 < Cell parameter : a (A) = 9.214891 9.218054 < Cell parameter : b (A) = 9.215255 9.217435 < Cell parameter : c (A) = 9.213592 9.218665 < Cell angle : alpha (o) = 94.719300 94.733431 < Cell angle : beta (o) = 94.722223 94.739170 < Cell angle : gamma (o) = 94.734549 94.731093 < Cell volume : (A**3) = 773.948427 774.790155 --- > Kinetic energy (eV) = 1.355902 1.355929 > Potential energy (eV) = -1541.182131 -1540.904357 > Total energy (eV) = -1539.826230 -1539.548428 > Temperature (K) = 299.706054 299.712184 > C/S temperature (K) = 0.957210 0.866195 > Pressure (GPa) = -0.047781 0.101759 > Cell parameter : a (A) = 9.214888 9.218054 > Cell parameter : b (A) = 9.215255 9.217437 > Cell parameter : c (A) = 9.213595 9.218667 > Cell angle : alpha (o) = 94.719152 94.733378 > Cell angle : beta (o) = 94.722245 94.739222 > Cell angle : gamma (o) = 94.734462 94.731076 > Cell volume : (A**3) = 773.948576 774.790512 2665,2677c2665,2677 < Kinetic energy (eV) = 1.354989 1.355926 < Potential energy (eV) = -1541.033616 -1540.905170 < Total energy (eV) = -1539.678627 -1539.549244 < Temperature (K) = 299.504374 299.711464 < C/S temperature (K) = 0.969529 0.867141 < Pressure (GPa) = 0.026253 0.101292 < Cell parameter : a (A) = 9.214970 9.218035 < Cell parameter : b (A) = 9.215239 9.217421 < Cell parameter : c (A) = 9.213503 9.218633 < Cell angle : alpha (o) = 94.717240 94.733331 < Cell angle : beta (o) = 94.722741 94.739069 < Cell angle : gamma (o) = 94.736523 94.731126 < Cell volume : (A**3) = 773.945629 774.784974 --- > Kinetic energy (eV) = 1.354990 1.355924 > Potential energy (eV) = -1541.034350 -1540.905155 > Total energy (eV) = -1539.679359 -1539.549231 > Temperature (K) = 299.504642 299.710911 > C/S temperature (K) = 0.970272 0.866833 > Pressure (GPa) = 0.026310 0.101296 > Cell parameter : a (A) = 9.214966 9.218035 > Cell parameter : b (A) = 9.215239 9.217424 > Cell parameter : c (A) = 9.213505 9.218635 > Cell angle : alpha (o) = 94.717090 94.733278 > Cell angle : beta (o) = 94.722761 94.739121 > Cell angle : gamma (o) = 94.736449 94.731109 > Cell volume : (A**3) = 773.945717 774.785329 2680,2692c2680,2692 < Kinetic energy (eV) = 1.356554 1.355930 < Potential energy (eV) = -1540.916224 -1540.905237 < Total energy (eV) = -1539.559670 -1539.549307 < Temperature (K) = 299.850316 299.712311 < C/S temperature (K) = 0.972329 0.867782 < Pressure (GPa) = 0.080842 0.101166 < Cell parameter : a (A) = 9.215052 9.218017 < Cell parameter : b (A) = 9.215200 9.217408 < Cell parameter : c (A) = 9.213575 9.218602 < Cell angle : alpha (o) = 94.717169 94.733233 < Cell angle : beta (o) = 94.721367 94.738961 < Cell angle : gamma (o) = 94.737145 94.731163 < Cell volume : (A**3) = 773.956261 774.779921 --- > Kinetic energy (eV) = 1.356551 1.355927 > Potential energy (eV) = -1540.915831 -1540.905220 > Total energy (eV) = -1539.559280 -1539.549292 > Temperature (K) = 299.849596 299.711756 > C/S temperature (K) = 0.973626 0.867485 > Pressure (GPa) = 0.081952 0.101177 > Cell parameter : a (A) = 9.215048 9.218017 > Cell parameter : b (A) = 9.215201 9.217410 > Cell parameter : c (A) = 9.213577 9.218604 > Cell angle : alpha (o) = 94.717009 94.733179 > Cell angle : beta (o) = 94.721385 94.739012 > Cell angle : gamma (o) = 94.737086 94.731146 > Cell volume : (A**3) = 773.956451 774.780275 2695,2707c2695,2707 < Kinetic energy (eV) = 1.357716 1.355941 < Potential energy (eV) = -1540.958389 -1540.905559 < Total energy (eV) = -1539.600673 -1539.549619 < Temperature (K) = 300.107066 299.714704 < C/S temperature (K) = 0.968933 0.868395 < Pressure (GPa) = 0.038650 0.100785 < Cell parameter : a (A) = 9.215148 9.218000 < Cell parameter : b (A) = 9.215219 9.217395 < Cell parameter : c (A) = 9.213615 9.218572 < Cell angle : alpha (o) = 94.719295 94.733148 < Cell angle : beta (o) = 94.719142 94.738841 < Cell angle : gamma (o) = 94.737919 94.731204 < Cell volume : (A**3) = 773.968529 774.775003 --- > Kinetic energy (eV) = 1.357717 1.355938 > Potential energy (eV) = -1540.957387 -1540.905536 > Total energy (eV) = -1539.599670 -1539.549598 > Temperature (K) = 300.107427 299.714154 > C/S temperature (K) = 0.968951 0.868100 > Pressure (GPa) = 0.040336 0.100807 > Cell parameter : a (A) = 9.215146 9.218000 > Cell parameter : b (A) = 9.215222 9.217397 > Cell parameter : c (A) = 9.213617 9.218574 > Cell angle : alpha (o) = 94.719122 94.733094 > Cell angle : beta (o) = 94.719158 94.738892 > Cell angle : gamma (o) = 94.737867 94.731186 > Cell volume : (A**3) = 773.968984 774.775358 2710,2722c2710,2722 < Kinetic energy (eV) = 1.357583 1.355951 < Potential energy (eV) = -1541.068597 -1540.906542 < Total energy (eV) = -1539.711014 -1539.550591 < Temperature (K) = 300.077674 299.716890 < C/S temperature (K) = 0.953363 0.868907 < Pressure (GPa) = -0.050391 0.099875 < Cell parameter : a (A) = 9.215179 9.217983 < Cell parameter : b (A) = 9.215276 9.217382 < Cell parameter : c (A) = 9.213535 9.218542 < Cell angle : alpha (o) = 94.722226 94.733083 < Cell angle : beta (o) = 94.717094 94.738710 < Cell angle : gamma (o) = 94.738534 94.731248 < Cell volume : (A**3) = 773.967269 774.770137 --- > Kinetic energy (eV) = 1.357592 1.355948 > Potential energy (eV) = -1541.068227 -1540.906516 > Total energy (eV) = -1539.710635 -1539.550568 > Temperature (K) = 300.079739 299.716357 > C/S temperature (K) = 0.953210 0.868612 > Pressure (GPa) = -0.049152 0.099903 > Cell parameter : a (A) = 9.215177 9.217983 > Cell parameter : b (A) = 9.215280 9.217384 > Cell parameter : c (A) = 9.213538 9.218544 > Cell angle : alpha (o) = 94.722047 94.733027 > Cell angle : beta (o) = 94.717106 94.738761 > Cell angle : gamma (o) = 94.738472 94.731230 > Cell volume : (A**3) = 773.968002 774.770495 2725,2737c2725,2737 < Kinetic energy (eV) = 1.356096 1.355951 < Potential energy (eV) = -1541.075969 -1540.907556 < Total energy (eV) = -1539.719873 -1539.551605 < Temperature (K) = 299.749037 299.717083 < C/S temperature (K) = 0.956583 0.869432 < Pressure (GPa) = -0.075204 0.098828 < Cell parameter : a (A) = 9.215086 9.217965 < Cell parameter : b (A) = 9.215237 9.217369 < Cell parameter : c (A) = 9.213497 9.218512 < Cell angle : alpha (o) = 94.723542 94.733026 < Cell angle : beta (o) = 94.716272 94.738576 < Cell angle : gamma (o) = 94.736861 94.731282 < Cell volume : (A**3) = 773.954455 774.765253 --- > Kinetic energy (eV) = 1.356105 1.355949 > Potential energy (eV) = -1541.077006 -1540.907537 > Total energy (eV) = -1539.720901 -1539.551588 > Temperature (K) = 299.751053 299.716565 > C/S temperature (K) = 0.956065 0.869136 > Pressure (GPa) = -0.074932 0.098858 > Cell parameter : a (A) = 9.215084 9.217965 > Cell parameter : b (A) = 9.215241 9.217371 > Cell parameter : c (A) = 9.213501 9.218513 > Cell angle : alpha (o) = 94.723367 94.732970 > Cell angle : beta (o) = 94.716282 94.738626 > Cell angle : gamma (o) = 94.736779 94.731264 > Cell volume : (A**3) = 773.955328 774.765614 2740,2752c2740,2752 < Kinetic energy (eV) = 1.356176 1.355953 < Potential energy (eV) = -1541.013957 -1540.908189 < Total energy (eV) = -1539.657781 -1539.552237 < Temperature (K) = 299.766743 299.717378 < C/S temperature (K) = 0.969762 0.870029 < Pressure (GPa) = -0.022748 0.098105 < Cell parameter : a (A) = 9.214993 9.217948 < Cell parameter : b (A) = 9.215108 9.217356 < Cell parameter : c (A) = 9.213573 9.218482 < Cell angle : alpha (o) = 94.722403 94.732962 < Cell angle : beta (o) = 94.718014 94.738453 < Cell angle : gamma (o) = 94.734212 94.731299 < Cell volume : (A**3) = 773.944749 774.760369 --- > Kinetic energy (eV) = 1.356167 1.355950 > Potential energy (eV) = -1541.015219 -1540.908178 > Total energy (eV) = -1539.659053 -1539.552227 > Temperature (K) = 299.764639 299.716851 > C/S temperature (K) = 0.969946 0.869736 > Pressure (GPa) = -0.022937 0.098134 > Cell parameter : a (A) = 9.214991 9.217948 > Cell parameter : b (A) = 9.215111 9.217358 > Cell parameter : c (A) = 9.213579 9.218484 > Cell angle : alpha (o) = 94.722241 94.732906 > Cell angle : beta (o) = 94.718025 94.738504 > Cell angle : gamma (o) = 94.734121 94.731281 > Cell volume : (A**3) = 773.945615 774.760733 2755,2767c2755,2767 < Kinetic energy (eV) = 1.356268 1.355955 < Potential energy (eV) = -1540.945133 -1540.908408 < Total energy (eV) = -1539.588865 -1539.552453 < Temperature (K) = 299.787127 299.717791 < C/S temperature (K) = 0.967145 0.870604 < Pressure (GPa) = 0.024703 0.097671 < Cell parameter : a (A) = 9.215007 9.217930 < Cell parameter : b (A) = 9.215004 9.217342 < Cell parameter : c (A) = 9.213686 9.218454 < Cell angle : alpha (o) = 94.720278 94.732887 < Cell angle : beta (o) = 94.721874 94.738355 < Cell angle : gamma (o) = 94.733434 94.731312 < Cell volume : (A**3) = 773.945505 774.755547 --- > Kinetic energy (eV) = 1.356253 1.355952 > Potential energy (eV) = -1540.944862 -1540.908395 > Total energy (eV) = -1539.588609 -1539.552443 > Temperature (K) = 299.783743 299.717247 > C/S temperature (K) = 0.966918 0.870311 > Pressure (GPa) = 0.024851 0.097701 > Cell parameter : a (A) = 9.215006 9.217930 > Cell parameter : b (A) = 9.215007 9.217344 > Cell parameter : c (A) = 9.213691 9.218456 > Cell angle : alpha (o) = 94.720130 94.732830 > Cell angle : beta (o) = 94.721889 94.738405 > Cell angle : gamma (o) = 94.733352 94.731293 > Cell volume : (A**3) = 773.946361 774.755914 2770,2782c2770,2782 < Kinetic energy (eV) = 1.357399 1.355963 < Potential energy (eV) = -1540.958440 -1540.908702 < Total energy (eV) = -1539.601042 -1539.552739 < Temperature (K) = 300.037008 299.719669 < C/S temperature (K) = 0.959687 0.871128 < Pressure (GPa) = 0.010315 0.097157 < Cell parameter : a (A) = 9.215035 9.217913 < Cell parameter : b (A) = 9.214918 9.217327 < Cell parameter : c (A) = 9.213809 9.218427 < Cell angle : alpha (o) = 94.718544 94.732803 < Cell angle : beta (o) = 94.724707 94.738275 < Cell angle : gamma (o) = 94.733545 94.731325 < Cell volume : (A**3) = 773.949507 774.750806 --- > Kinetic energy (eV) = 1.357404 1.355961 > Potential energy (eV) = -1540.957854 -1540.908686 > Total energy (eV) = -1539.600450 -1539.552725 > Temperature (K) = 300.038072 299.719134 > C/S temperature (K) = 0.959627 0.870836 > Pressure (GPa) = 0.010480 0.097187 > Cell parameter : a (A) = 9.215034 9.217913 > Cell parameter : b (A) = 9.214922 9.217330 > Cell parameter : c (A) = 9.213814 9.218428 > Cell angle : alpha (o) = 94.718400 94.732745 > Cell angle : beta (o) = 94.724725 94.738325 > Cell angle : gamma (o) = 94.733484 94.731306 > Cell volume : (A**3) = 773.950402 774.751176 2785,2797c2785,2797 < Kinetic energy (eV) = 1.358104 1.355976 < Potential energy (eV) = -1541.058988 -1540.909581 < Total energy (eV) = -1539.700884 -1539.553606 < Temperature (K) = 300.192807 299.722436 < C/S temperature (K) = 0.976910 0.871747 < Pressure (GPa) = -0.038038 0.096366 < Cell parameter : a (A) = 9.214992 9.217896 < Cell parameter : b (A) = 9.214820 9.217313 < Cell parameter : c (A) = 9.213892 9.218400 < Cell angle : alpha (o) = 94.717650 94.732714 < Cell angle : beta (o) = 94.724293 94.738193 < Cell angle : gamma (o) = 94.732911 94.731334 < Cell volume : (A**3) = 773.946966 774.746105 --- > Kinetic energy (eV) = 1.358114 1.355973 > Potential energy (eV) = -1541.059179 -1540.909566 > Total energy (eV) = -1539.701065 -1539.553593 > Temperature (K) = 300.195112 299.721917 > C/S temperature (K) = 0.977218 0.871458 > Pressure (GPa) = -0.038427 0.096394 > Cell parameter : a (A) = 9.214989 9.217896 > Cell parameter : b (A) = 9.214826 9.217315 > Cell parameter : c (A) = 9.213896 9.218402 > Cell angle : alpha (o) = 94.717498 94.732656 > Cell angle : beta (o) = 94.724312 94.738243 > Cell angle : gamma (o) = 94.732874 94.731315 > Cell volume : (A**3) = 773.947844 774.746478 2800,2812c2800,2812 < Kinetic energy (eV) = 1.356899 1.355981 < Potential energy (eV) = -1541.137114 -1540.910904 < Total energy (eV) = -1539.780216 -1539.554923 < Temperature (K) = 299.926517 299.723622 < C/S temperature (K) = 0.980477 0.872379 < Pressure (GPa) = -0.051874 0.095506 < Cell parameter : a (A) = 9.214981 9.217879 < Cell parameter : b (A) = 9.214813 9.217298 < Cell parameter : c (A) = 9.213772 9.218373 < Cell angle : alpha (o) = 94.718029 94.732629 < Cell angle : beta (o) = 94.721481 94.738096 < Cell angle : gamma (o) = 94.733292 94.731345 < Cell volume : (A**3) = 773.937898 774.741406 --- > Kinetic energy (eV) = 1.356953 1.355979 > Potential energy (eV) = -1541.138186 -1540.910895 > Total energy (eV) = -1539.781234 -1539.554916 > Temperature (K) = 299.938429 299.723176 > C/S temperature (K) = 0.986837 0.872129 > Pressure (GPa) = -0.052323 0.095531 > Cell parameter : a (A) = 9.214977 9.217879 > Cell parameter : b (A) = 9.214820 9.217300 > Cell parameter : c (A) = 9.213775 9.218375 > Cell angle : alpha (o) = 94.717865 94.732570 > Cell angle : beta (o) = 94.721501 94.738146 > Cell angle : gamma (o) = 94.733268 94.731326 > Cell volume : (A**3) = 773.938678 774.741781 2815,2827c2815,2827 < Kinetic energy (eV) = 1.356109 1.355982 < Potential energy (eV) = -1541.081959 -1540.911893 < Total energy (eV) = -1539.725850 -1539.555911 < Temperature (K) = 299.751999 299.723786 < C/S temperature (K) = 0.976132 0.872979 < Pressure (GPa) = -0.016644 0.094858 < Cell parameter : a (A) = 9.215052 9.217863 < Cell parameter : b (A) = 9.214951 9.217285 < Cell parameter : c (A) = 9.213482 9.218345 < Cell angle : alpha (o) = 94.719466 94.732553 < Cell angle : beta (o) = 94.718268 94.737981 < Cell angle : gamma (o) = 94.735165 94.731367 < Cell volume : (A**3) = 773.930954 774.736722 --- > Kinetic energy (eV) = 1.356101 1.355980 > Potential energy (eV) = -1541.082956 -1540.911890 > Total energy (eV) = -1539.726855 -1539.555910 > Temperature (K) = 299.750111 299.723332 > C/S temperature (K) = 0.976405 0.872732 > Pressure (GPa) = -0.016116 0.094886 > Cell parameter : a (A) = 9.215049 9.217863 > Cell parameter : b (A) = 9.214957 9.217287 > Cell parameter : c (A) = 9.213485 9.218347 > Cell angle : alpha (o) = 94.719295 94.732493 > Cell angle : beta (o) = 94.718288 94.738031 > Cell angle : gamma (o) = 94.735137 94.731348 > Cell volume : (A**3) = 773.931730 774.737099 2830,2842c2830,2842 < Kinetic energy (eV) = 1.356102 1.355982 < Potential energy (eV) = -1541.006988 -1540.912439 < Total energy (eV) = -1539.650886 -1539.556457 < Temperature (K) = 299.750394 299.723939 < C/S temperature (K) = 0.968987 0.873530 < Pressure (GPa) = 0.035701 0.094518 < Cell parameter : a (A) = 9.215106 9.217847 < Cell parameter : b (A) = 9.215063 9.217272 < Cell parameter : c (A) = 9.213320 9.218316 < Cell angle : alpha (o) = 94.720297 94.732482 < Cell angle : beta (o) = 94.716280 94.737857 < Cell angle : gamma (o) = 94.735320 94.731390 < Cell volume : (A**3) = 773.932612 774.732100 --- > Kinetic energy (eV) = 1.356092 1.355980 > Potential energy (eV) = -1541.006659 -1540.912434 > Total energy (eV) = -1539.650567 -1539.556454 > Temperature (K) = 299.748099 299.723474 > C/S temperature (K) = 0.969058 0.873286 > Pressure (GPa) = 0.037408 0.094556 > Cell parameter : a (A) = 9.215104 9.217847 > Cell parameter : b (A) = 9.215070 9.217274 > Cell parameter : c (A) = 9.213324 9.218318 > Cell angle : alpha (o) = 94.720124 94.732422 > Cell angle : beta (o) = 94.716295 94.737906 > Cell angle : gamma (o) = 94.735274 94.731371 > Cell volume : (A**3) = 773.933592 774.732481 2845,2857c2845,2857 < Kinetic energy (eV) = 1.357812 1.355993 < Potential energy (eV) = -1541.010022 -1540.912997 < Total energy (eV) = -1539.652209 -1539.557004 < Temperature (K) = 300.128380 299.726250 < C/S temperature (K) = 0.981064 0.874145 < Pressure (GPa) = 0.053067 0.094280 < Cell parameter : a (A) = 9.215116 9.217831 < Cell parameter : b (A) = 9.215025 9.217259 < Cell parameter : c (A) = 9.213421 9.218288 < Cell angle : alpha (o) = 94.719472 94.732408 < Cell angle : beta (o) = 94.717114 94.737738 < Cell angle : gamma (o) = 94.733194 94.731400 < Cell volume : (A**3) = 773.941346 774.727582 --- > Kinetic energy (eV) = 1.357824 1.355991 > Potential energy (eV) = -1541.009132 -1540.912987 > Total energy (eV) = -1539.651308 -1539.556996 > Temperature (K) = 300.130999 299.725803 > C/S temperature (K) = 0.982730 0.873911 > Pressure (GPa) = 0.055096 0.094329 > Cell parameter : a (A) = 9.215117 9.217831 > Cell parameter : b (A) = 9.215032 9.217261 > Cell parameter : c (A) = 9.213426 9.218290 > Cell angle : alpha (o) = 94.719305 94.732347 > Cell angle : beta (o) = 94.717126 94.737787 > Cell angle : gamma (o) = 94.733133 94.731381 > Cell volume : (A**3) = 773.942680 774.727968 2860,2872c2860,2872 < Kinetic energy (eV) = 1.358066 1.356005 < Potential energy (eV) = -1541.127718 -1540.914217 < Total energy (eV) = -1539.769652 -1539.558212 < Temperature (K) = 300.184515 299.728854 < C/S temperature (K) = 0.986780 0.874785 < Pressure (GPa) = 0.016889 0.093840 < Cell parameter : a (A) = 9.215136 9.217816 < Cell parameter : b (A) = 9.214949 9.217246 < Cell parameter : c (A) = 9.213581 9.218261 < Cell angle : alpha (o) = 94.718053 94.732326 < Cell angle : beta (o) = 94.720793 94.737642 < Cell angle : gamma (o) = 94.732306 94.731406 < Cell volume : (A**3) = 773.948270 774.723154 --- > Kinetic energy (eV) = 1.358079 1.356003 > Potential energy (eV) = -1541.127325 -1540.914205 > Total energy (eV) = -1539.769246 -1539.558202 > Temperature (K) = 300.187367 299.728425 > C/S temperature (K) = 0.986927 0.874553 > Pressure (GPa) = 0.018101 0.093895 > Cell parameter : a (A) = 9.215139 9.217816 > Cell parameter : b (A) = 9.214957 9.217248 > Cell parameter : c (A) = 9.213586 9.218263 > Cell angle : alpha (o) = 94.717891 94.732265 > Cell angle : beta (o) = 94.720805 94.737691 > Cell angle : gamma (o) = 94.732242 94.731386 > Cell volume : (A**3) = 773.949912 774.723547 2875,2887c2875,2887 < Kinetic energy (eV) = 1.356758 1.356009 < Potential energy (eV) = -1541.194492 -1540.915800 < Total energy (eV) = -1539.837734 -1539.559792 < Temperature (K) = 299.895365 299.729795 < C/S temperature (K) = 0.960860 0.875271 < Pressure (GPa) = -0.019604 0.093199 < Cell parameter : a (A) = 9.215140 9.217801 < Cell parameter : b (A) = 9.214952 9.217233 < Cell parameter : c (A) = 9.213612 9.218235 < Cell angle : alpha (o) = 94.716877 94.732239 < Cell angle : beta (o) = 94.724083 94.737565 < Cell angle : gamma (o) = 94.733616 94.731418 < Cell volume : (A**3) = 773.947362 774.718771 --- > Kinetic energy (eV) = 1.356759 1.356007 > Potential energy (eV) = -1541.195237 -1540.915792 > Total energy (eV) = -1539.838478 -1539.559785 > Temperature (K) = 299.895689 299.729370 > C/S temperature (K) = 0.960321 0.875038 > Pressure (GPa) = -0.019608 0.093254 > Cell parameter : a (A) = 9.215143 9.217801 > Cell parameter : b (A) = 9.214961 9.217235 > Cell parameter : c (A) = 9.213618 9.218237 > Cell angle : alpha (o) = 94.716714 94.732177 > Cell angle : beta (o) = 94.724094 94.737614 > Cell angle : gamma (o) = 94.733560 94.731398 > Cell volume : (A**3) = 773.949112 774.719172 2890,2902c2890,2902 < Kinetic energy (eV) = 1.355384 1.356005 < Potential energy (eV) = -1541.117840 -1540.916936 < Total energy (eV) = -1539.762456 -1539.560930 < Temperature (K) = 299.591649 299.729019 < C/S temperature (K) = 0.954515 0.875716 < Pressure (GPa) = 0.001586 0.092684 < Cell parameter : a (A) = 9.215110 9.217786 < Cell parameter : b (A) = 9.215035 9.217221 < Cell parameter : c (A) = 9.213531 9.218209 < Cell angle : alpha (o) = 94.715835 94.732147 < Cell angle : beta (o) = 94.723924 94.737489 < Cell angle : gamma (o) = 94.734991 94.731438 < Cell volume : (A**3) = 773.944712 774.714422 --- > Kinetic energy (eV) = 1.355370 1.356003 > Potential energy (eV) = -1541.118424 -1540.916931 > Total energy (eV) = -1539.763053 -1539.560927 > Temperature (K) = 299.588613 299.728580 > C/S temperature (K) = 0.953907 0.875481 > Pressure (GPa) = 0.001023 0.092736 > Cell parameter : a (A) = 9.215111 9.217786 > Cell parameter : b (A) = 9.215044 9.217223 > Cell parameter : c (A) = 9.213537 9.218211 > Cell angle : alpha (o) = 94.715664 94.732084 > Cell angle : beta (o) = 94.723932 94.737537 > Cell angle : gamma (o) = 94.734943 94.731418 > Cell volume : (A**3) = 773.946398 774.714830 2905,2910c2905,2910 < Kinetic energy (eV) = 1.356116 1.356006 < Potential energy (eV) = -1541.015518 -1540.917486 < Total energy (eV) = -1539.659402 -1539.561480 < Temperature (K) = 299.753455 299.729155 < C/S temperature (K) = 0.960809 0.876192 < Pressure (GPa) = 0.047826 0.092433 --- > Kinetic energy (eV) = 1.356097 1.356004 > Potential energy (eV) = -1541.014939 -1540.917478 > Total energy (eV) = -1539.658842 -1539.561474 > Temperature (K) = 299.749275 299.728695 > C/S temperature (K) = 0.960146 0.875954 > Pressure (GPa) = 0.047460 0.092483 2912,2917c2912,2917 < Cell parameter : b (A) = 9.215200 9.217209 < Cell parameter : c (A) = 9.213359 9.218181 < Cell angle : alpha (o) = 94.715795 94.732056 < Cell angle : beta (o) = 94.720984 94.737396 < Cell angle : gamma (o) = 94.736358 94.731466 < Cell volume : (A**3) = 773.949251 774.710147 --- > Cell parameter : b (A) = 9.215210 9.217212 > Cell parameter : c (A) = 9.213364 9.218183 > Cell angle : alpha (o) = 94.715613 94.731992 > Cell angle : beta (o) = 94.720990 94.737445 > Cell angle : gamma (o) = 94.736316 94.731445 > Cell volume : (A**3) = 773.950847 774.710562 2920,2925c2920,2925 < Kinetic energy (eV) = 1.357623 1.356015 < Potential energy (eV) = -1541.016634 -1540.918037 < Total energy (eV) = -1539.659011 -1539.562022 < Temperature (K) = 300.086636 299.731141 < C/S temperature (K) = 0.981140 0.876775 < Pressure (GPa) = 0.035683 0.092117 --- > Kinetic energy (eV) = 1.357615 1.356013 > Potential energy (eV) = -1541.015157 -1540.918021 > Total energy (eV) = -1539.657542 -1539.562008 > Temperature (K) = 300.084854 299.730674 > C/S temperature (K) = 0.980620 0.876535 > Pressure (GPa) = 0.035562 0.092165 2927,2932c2927,2932 < Cell parameter : b (A) = 9.215414 9.217199 < Cell parameter : c (A) = 9.213145 9.218154 < Cell angle : alpha (o) = 94.717675 94.731976 < Cell angle : beta (o) = 94.717918 94.737288 < Cell angle : gamma (o) = 94.738087 94.731502 < Cell volume : (A**3) = 773.957946 774.705968 --- > Cell parameter : b (A) = 9.215424 9.217202 > Cell parameter : c (A) = 9.213151 9.218156 > Cell angle : alpha (o) = 94.717487 94.731912 > Cell angle : beta (o) = 94.717922 94.737336 > Cell angle : gamma (o) = 94.738042 94.731482 > Cell volume : (A**3) = 773.959504 774.706390 2935,2940c2935,2940 < Kinetic energy (eV) = 1.357619 1.356024 < Potential energy (eV) = -1541.115090 -1540.919126 < Total energy (eV) = -1539.757471 -1539.563102 < Temperature (K) = 300.085701 299.733100 < C/S temperature (K) = 0.975078 0.877318 < Pressure (GPa) = -0.021845 0.091487 --- > Kinetic energy (eV) = 1.357633 1.356022 > Potential energy (eV) = -1541.114238 -1540.919105 > Total energy (eV) = -1539.756606 -1539.563083 > Temperature (K) = 300.088712 299.732652 > C/S temperature (K) = 0.974815 0.877078 > Pressure (GPa) = -0.022319 0.091533 2942,2947c2942,2947 < Cell parameter : b (A) = 9.215498 9.217190 < Cell parameter : c (A) = 9.213084 9.218126 < Cell angle : alpha (o) = 94.720237 94.731911 < Cell angle : beta (o) = 94.716409 94.737173 < Cell angle : gamma (o) = 94.737497 94.731536 < Cell volume : (A**3) = 773.959126 774.701842 --- > Cell parameter : b (A) = 9.215507 9.217192 > Cell parameter : c (A) = 9.213089 9.218128 > Cell angle : alpha (o) = 94.720047 94.731846 > Cell angle : beta (o) = 94.716408 94.737220 > Cell angle : gamma (o) = 94.737443 94.731515 > Cell volume : (A**3) = 773.960640 774.702270 2950,2962c2950,2962 < Kinetic energy (eV) = 1.356687 1.356028 < Potential energy (eV) = -1541.138569 -1540.920332 < Total energy (eV) = -1539.781882 -1539.564304 < Temperature (K) = 299.879624 299.733905 < C/S temperature (K) = 0.969884 0.877826 < Pressure (GPa) = -0.035900 0.090788 < Cell parameter : a (A) = 9.215104 9.217729 < Cell parameter : b (A) = 9.215379 9.217180 < Cell parameter : c (A) = 9.213249 9.218099 < Cell angle : alpha (o) = 94.721207 94.731852 < Cell angle : beta (o) = 94.717080 94.737062 < Cell angle : gamma (o) = 94.733788 94.731548 < Cell volume : (A**3) = 773.952747 774.697726 --- > Kinetic energy (eV) = 1.356700 1.356026 > Potential energy (eV) = -1541.139424 -1540.920316 > Total energy (eV) = -1539.782724 -1539.564290 > Temperature (K) = 299.882648 299.733476 > C/S temperature (K) = 0.970089 0.877589 > Pressure (GPa) = -0.036847 0.090828 > Cell parameter : a (A) = 9.215105 9.217729 > Cell parameter : b (A) = 9.215387 9.217183 > Cell parameter : c (A) = 9.213253 9.218101 > Cell angle : alpha (o) = 94.721021 94.731787 > Cell angle : beta (o) = 94.717075 94.737110 > Cell angle : gamma (o) = 94.733727 94.731527 > Cell volume : (A**3) = 773.954126 774.698159 2965,2977c2965,2977 < Kinetic energy (eV) = 1.355876 1.356027 < Potential energy (eV) = -1541.086008 -1540.921237 < Total energy (eV) = -1539.730132 -1539.565210 < Temperature (K) = 299.700344 299.733722 < C/S temperature (K) = 0.986043 0.878418 < Pressure (GPa) = 0.011778 0.090357 < Cell parameter : a (A) = 9.214987 9.217714 < Cell parameter : b (A) = 9.215288 9.217170 < Cell parameter : c (A) = 9.213410 9.218073 < Cell angle : alpha (o) = 94.720108 94.731788 < Cell angle : beta (o) = 94.719798 94.736968 < Cell angle : gamma (o) = 94.731299 94.731547 < Cell volume : (A**3) = 773.949838 774.693640 --- > Kinetic energy (eV) = 1.355868 1.356025 > Potential energy (eV) = -1541.086973 -1540.921226 > Total energy (eV) = -1539.731105 -1539.565202 > Temperature (K) = 299.698685 299.733286 > C/S temperature (K) = 0.985988 0.878182 > Pressure (GPa) = 0.011184 0.090393 > Cell parameter : a (A) = 9.214988 9.217714 > Cell parameter : b (A) = 9.215295 9.217172 > Cell parameter : c (A) = 9.213412 9.218075 > Cell angle : alpha (o) = 94.719931 94.731722 > Cell angle : beta (o) = 94.719791 94.737015 > Cell angle : gamma (o) = 94.731239 94.731526 > Cell volume : (A**3) = 773.951061 774.694076 2980,2985c2980,2985 < Kinetic energy (eV) = 1.356138 1.356027 < Potential energy (eV) = -1540.971399 -1540.921509 < Total energy (eV) = -1539.615261 -1539.565482 < Temperature (K) = 299.758389 299.733856 < C/S temperature (K) = 0.980957 0.878975 < Pressure (GPa) = 0.051513 0.090145 --- > Kinetic energy (eV) = 1.356126 1.356025 > Potential energy (eV) = -1540.971300 -1540.921498 > Total energy (eV) = -1539.615174 -1539.565473 > Temperature (K) = 299.755650 299.733407 > C/S temperature (K) = 0.981099 0.878741 > Pressure (GPa) = 0.052028 0.090184 2987,2992c2987,2992 < Cell parameter : b (A) = 9.215421 9.217160 < Cell parameter : c (A) = 9.213353 9.218047 < Cell angle : alpha (o) = 94.717715 94.731711 < Cell angle : beta (o) = 94.722330 94.736888 < Cell angle : gamma (o) = 94.732901 94.731554 < Cell volume : (A**3) = 773.956106 774.689631 --- > Cell parameter : b (A) = 9.215429 9.217163 > Cell parameter : c (A) = 9.213355 9.218049 > Cell angle : alpha (o) = 94.717541 94.731645 > Cell angle : beta (o) = 94.722317 94.736935 > Cell angle : gamma (o) = 94.732842 94.731533 > Cell volume : (A**3) = 773.957316 774.690072 2995,3000c2995,3000 < Kinetic energy (eV) = 1.356919 1.356032 < Potential energy (eV) = -1540.957961 -1540.921707 < Total energy (eV) = -1539.601042 -1539.565674 < Temperature (K) = 299.930855 299.734921 < C/S temperature (K) = 0.954144 0.879381 < Pressure (GPa) = 0.033331 0.089837 --- > Kinetic energy (eV) = 1.356915 1.356030 > Potential energy (eV) = -1540.956811 -1540.921689 > Total energy (eV) = -1539.599895 -1539.565659 > Temperature (K) = 299.930117 299.734471 > C/S temperature (K) = 0.954377 0.879150 > Pressure (GPa) = 0.034709 0.089883 3002,3007c3002,3007 < Cell parameter : b (A) = 9.215648 9.217152 < Cell parameter : c (A) = 9.213160 9.218021 < Cell angle : alpha (o) = 94.714954 94.731621 < Cell angle : beta (o) = 94.722067 94.736808 < Cell angle : gamma (o) = 94.735864 94.731577 < Cell volume : (A**3) = 773.964598 774.685712 --- > Cell parameter : b (A) = 9.215657 9.217155 > Cell parameter : c (A) = 9.213164 9.218023 > Cell angle : alpha (o) = 94.714771 94.731554 > Cell angle : beta (o) = 94.722047 94.736855 > Cell angle : gamma (o) = 94.735807 94.731556 > Cell volume : (A**3) = 773.965988 774.686158 3010,3022c3010,3022 < Kinetic energy (eV) = 1.357472 1.356040 < Potential energy (eV) = -1541.013643 -1540.922201 < Total energy (eV) = -1539.656170 -1539.566161 < Temperature (K) = 300.053268 299.736632 < C/S temperature (K) = 0.952090 0.879772 < Pressure (GPa) = -0.020590 0.089243 < Cell parameter : a (A) = 9.215119 9.217671 < Cell parameter : b (A) = 9.215785 9.217145 < Cell parameter : c (A) = 9.212970 9.217994 < Cell angle : alpha (o) = 94.713643 94.731524 < Cell angle : beta (o) = 94.719523 94.736715 < Cell angle : gamma (o) = 94.737867 94.731611 < Cell volume : (A**3) = 773.965880 774.681842 --- > Kinetic energy (eV) = 1.357486 1.356038 > Potential energy (eV) = -1541.012941 -1540.922180 > Total energy (eV) = -1539.655455 -1539.566142 > Temperature (K) = 300.056311 299.736201 > C/S temperature (K) = 0.952345 0.879543 > Pressure (GPa) = -0.019357 0.089296 > Cell parameter : a (A) = 9.215120 9.217671 > Cell parameter : b (A) = 9.215795 9.217147 > Cell parameter : c (A) = 9.212975 9.217996 > Cell angle : alpha (o) = 94.713446 94.731456 > Cell angle : beta (o) = 94.719498 94.736761 > Cell angle : gamma (o) = 94.737815 94.731589 > Cell volume : (A**3) = 773.967524 774.682295 3025,3037c3025,3037 < Kinetic energy (eV) = 1.357014 1.356045 < Potential energy (eV) = -1541.078123 -1540.923035 < Total energy (eV) = -1539.721109 -1539.566990 < Temperature (K) = 299.952012 299.737784 < C/S temperature (K) = 0.968129 0.880245 < Pressure (GPa) = -0.060514 0.088443 < Cell parameter : a (A) = 9.215151 9.217658 < Cell parameter : b (A) = 9.215859 9.217138 < Cell parameter : c (A) = 9.212782 9.217966 < Cell angle : alpha (o) = 94.715207 94.731437 < Cell angle : beta (o) = 94.716973 94.736610 < Cell angle : gamma (o) = 94.739633 94.731654 < Cell volume : (A**3) = 773.958061 774.677972 --- > Kinetic energy (eV) = 1.357030 1.356043 > Potential energy (eV) = -1541.078895 -1540.923018 > Total energy (eV) = -1539.721865 -1539.566975 > Temperature (K) = 299.955482 299.737374 > C/S temperature (K) = 0.968296 0.880018 > Pressure (GPa) = -0.060203 0.088497 > Cell parameter : a (A) = 9.215153 9.217658 > Cell parameter : b (A) = 9.215869 9.217141 > Cell parameter : c (A) = 9.212787 9.217968 > Cell angle : alpha (o) = 94.714999 94.731368 > Cell angle : beta (o) = 94.716953 94.736656 > Cell angle : gamma (o) = 94.739586 94.731632 > Cell volume : (A**3) = 773.959851 774.678431 3040,3052c3040,3052 < Kinetic energy (eV) = 1.356209 1.356046 < Potential energy (eV) = -1541.059466 -1540.923760 < Total energy (eV) = -1539.703257 -1539.567714 < Temperature (K) = 299.774093 299.737977 < C/S temperature (K) = 0.973381 0.880740 < Pressure (GPa) = -0.053056 0.087692 < Cell parameter : a (A) = 9.215110 9.217644 < Cell parameter : b (A) = 9.215926 9.217131 < Cell parameter : c (A) = 9.212657 9.217938 < Cell angle : alpha (o) = 94.718553 94.731368 < Cell angle : beta (o) = 94.715465 94.736497 < Cell angle : gamma (o) = 94.740271 94.731700 < Cell volume : (A**3) = 773.946754 774.674082 --- > Kinetic energy (eV) = 1.356207 1.356044 > Potential energy (eV) = -1541.060798 -1540.923751 > Total energy (eV) = -1539.704591 -1539.567707 > Temperature (K) = 299.773597 299.737566 > C/S temperature (K) = 0.973441 0.880515 > Pressure (GPa) = -0.053380 0.087744 > Cell parameter : a (A) = 9.215113 9.217644 > Cell parameter : b (A) = 9.215935 9.217134 > Cell parameter : c (A) = 9.212662 9.217940 > Cell angle : alpha (o) = 94.718345 94.731299 > Cell angle : beta (o) = 94.715454 94.736543 > Cell angle : gamma (o) = 94.740222 94.731678 > Cell volume : (A**3) = 773.948532 774.674549 3055,3067c3055,3067 < Kinetic energy (eV) = 1.355563 1.356043 < Potential energy (eV) = -1540.958916 -1540.923946 < Total energy (eV) = -1539.603354 -1539.567903 < Temperature (K) = 299.631204 299.737412 < C/S temperature (K) = 0.954931 0.881133 < Pressure (GPa) = -0.000383 0.087226 < Cell parameter : a (A) = 9.214979 9.217630 < Cell parameter : b (A) = 9.215938 9.217125 < Cell parameter : c (A) = 9.212707 9.217910 < Cell angle : alpha (o) = 94.720600 94.731311 < Cell angle : beta (o) = 94.715137 94.736384 < Cell angle : gamma (o) = 94.738123 94.731734 < Cell volume : (A**3) = 773.941532 774.670206 --- > Kinetic energy (eV) = 1.355551 1.356041 > Potential energy (eV) = -1540.959458 -1540.923940 > Total energy (eV) = -1539.603907 -1539.567898 > Temperature (K) = 299.628634 299.736990 > C/S temperature (K) = 0.954918 0.880909 > Pressure (GPa) = -0.000563 0.087277 > Cell parameter : a (A) = 9.214983 9.217630 > Cell parameter : b (A) = 9.215946 9.217128 > Cell parameter : c (A) = 9.212712 9.217912 > Cell angle : alpha (o) = 94.720401 94.731241 > Cell angle : beta (o) = 94.715133 94.736429 > Cell angle : gamma (o) = 94.738069 94.731712 > Cell volume : (A**3) = 773.943254 774.670680 3070,3082c3070,3082 < Kinetic energy (eV) = 1.357410 1.356051 < Potential energy (eV) = -1540.932011 -1540.923989 < Total energy (eV) = -1539.574600 -1539.567938 < Temperature (K) = 300.039526 299.739002 < C/S temperature (K) = 0.972856 0.881615 < Pressure (GPa) = 0.026917 0.086908 < Cell parameter : a (A) = 9.214890 9.217616 < Cell parameter : b (A) = 9.215934 9.217119 < Cell parameter : c (A) = 9.212809 9.217883 < Cell angle : alpha (o) = 94.719700 94.731250 < Cell angle : beta (o) = 94.716466 94.736280 < Cell angle : gamma (o) = 94.735725 94.731755 < Cell volume : (A**3) = 773.944656 774.666387 --- > Kinetic energy (eV) = 1.357401 1.356049 > Potential energy (eV) = -1540.931359 -1540.923979 > Total energy (eV) = -1539.573958 -1539.567930 > Temperature (K) = 300.037573 299.738572 > C/S temperature (K) = 0.972854 0.881393 > Pressure (GPa) = 0.027092 0.086960 > Cell parameter : a (A) = 9.214895 9.217616 > Cell parameter : b (A) = 9.215941 9.217122 > Cell parameter : c (A) = 9.212814 9.217885 > Cell angle : alpha (o) = 94.719516 94.731180 > Cell angle : beta (o) = 94.716468 94.736324 > Cell angle : gamma (o) = 94.735668 94.731733 > Cell volume : (A**3) = 773.946382 774.666867 3085,3097c3085,3097 < Kinetic energy (eV) = 1.357946 1.356061 < Potential energy (eV) = -1541.019071 -1540.924487 < Total energy (eV) = -1539.661125 -1539.568426 < Temperature (K) = 300.157974 299.741196 < C/S temperature (K) = 0.989197 0.882179 < Pressure (GPa) = -0.002235 0.086441 < Cell parameter : a (A) = 9.214909 9.217601 < Cell parameter : b (A) = 9.216002 9.217113 < Cell parameter : c (A) = 9.212762 9.217856 < Cell angle : alpha (o) = 94.717042 94.731176 < Cell angle : beta (o) = 94.718757 94.736188 < Cell angle : gamma (o) = 94.736540 94.731780 < Cell volume : (A**3) = 773.947435 774.662623 --- > Kinetic energy (eV) = 1.357955 1.356059 > Potential energy (eV) = -1541.018530 -1540.924474 > Total energy (eV) = -1539.660575 -1539.568415 > Temperature (K) = 300.159843 299.740778 > C/S temperature (K) = 0.989032 0.881956 > Pressure (GPa) = -0.002296 0.086492 > Cell parameter : a (A) = 9.214914 9.217602 > Cell parameter : b (A) = 9.216009 9.217116 > Cell parameter : c (A) = 9.212768 9.217859 > Cell angle : alpha (o) = 94.716867 94.731105 > Cell angle : beta (o) = 94.718762 94.736232 > Cell angle : gamma (o) = 94.736484 94.731757 > Cell volume : (A**3) = 773.949182 774.663110 3100,3112c3100,3112 < Kinetic energy (eV) = 1.356915 1.356065 < Potential energy (eV) = -1541.090854 -1540.925353 < Total energy (eV) = -1539.733939 -1539.569288 < Temperature (K) = 299.929971 299.742179 < C/S temperature (K) = 0.961319 0.882591 < Pressure (GPa) = -0.023503 0.085869 < Cell parameter : a (A) = 9.214925 9.217588 < Cell parameter : b (A) = 9.216074 9.217107 < Cell parameter : c (A) = 9.212646 9.217829 < Cell angle : alpha (o) = 94.714441 94.731089 < Cell angle : beta (o) = 94.719776 94.736102 < Cell angle : gamma (o) = 94.738752 94.731816 < Cell volume : (A**3) = 773.944274 774.658882 --- > Kinetic energy (eV) = 1.356922 1.356063 > Potential energy (eV) = -1541.091431 -1540.925343 > Total energy (eV) = -1539.734510 -1539.569280 > Temperature (K) = 299.931520 299.741771 > C/S temperature (K) = 0.961009 0.882368 > Pressure (GPa) = -0.024127 0.085917 > Cell parameter : a (A) = 9.214928 9.217588 > Cell parameter : b (A) = 9.216081 9.217110 > Cell parameter : c (A) = 9.212652 9.217831 > Cell angle : alpha (o) = 94.714262 94.731017 > Cell angle : beta (o) = 94.719780 94.736147 > Cell angle : gamma (o) = 94.738697 94.731794 > Cell volume : (A**3) = 773.945958 774.659375 3115,3127c3115,3127 < Kinetic energy (eV) = 1.356235 1.356066 < Potential energy (eV) = -1541.052582 -1540.926012 < Total energy (eV) = -1539.696347 -1539.569946 < Temperature (K) = 299.779797 299.742374 < C/S temperature (K) = 0.965586 0.883021 < Pressure (GPa) = 0.008776 0.085470 < Cell parameter : a (A) = 9.214900 9.217574 < Cell parameter : b (A) = 9.216070 9.217102 < Cell parameter : c (A) = 9.212625 9.217802 < Cell angle : alpha (o) = 94.713274 94.730996 < Cell angle : beta (o) = 94.718494 94.736011 < Cell angle : gamma (o) = 94.739481 94.731856 < Cell volume : (A**3) = 773.942163 774.655168 --- > Kinetic energy (eV) = 1.356235 1.356064 > Potential energy (eV) = -1541.053733 -1540.926009 > Total energy (eV) = -1539.697498 -1539.569945 > Temperature (K) = 299.779732 299.741968 > C/S temperature (K) = 0.965509 0.882799 > Pressure (GPa) = 0.008107 0.085514 > Cell parameter : a (A) = 9.214903 9.217574 > Cell parameter : b (A) = 9.216077 9.217105 > Cell parameter : c (A) = 9.212630 9.217804 > Cell angle : alpha (o) = 94.713085 94.730924 > Cell angle : beta (o) = 94.718495 94.736055 > Cell angle : gamma (o) = 94.739432 94.731833 > Cell volume : (A**3) = 773.943719 774.655667 3130,3142c3130,3142 < Kinetic energy (eV) = 1.356861 1.356070 < Potential energy (eV) = -1541.034700 -1540.926573 < Total energy (eV) = -1539.677839 -1539.570503 < Temperature (K) = 299.918134 299.743280 < C/S temperature (K) = 0.974093 0.883490 < Pressure (GPa) = 0.050380 0.085288 < Cell parameter : a (A) = 9.214930 9.217560 < Cell parameter : b (A) = 9.216100 9.217097 < Cell parameter : c (A) = 9.212620 9.217776 < Cell angle : alpha (o) = 94.714610 94.730912 < Cell angle : beta (o) = 94.715998 94.735908 < Cell angle : gamma (o) = 94.739951 94.731898 < Cell volume : (A**3) = 773.947713 774.651522 --- > Kinetic energy (eV) = 1.356848 1.356068 > Potential energy (eV) = -1541.035209 -1540.926572 > Total energy (eV) = -1539.678361 -1539.570503 > Temperature (K) = 299.915329 299.742861 > C/S temperature (K) = 0.974007 0.883269 > Pressure (GPa) = 0.050309 0.085332 > Cell parameter : a (A) = 9.214932 9.217560 > Cell parameter : b (A) = 9.216107 9.217100 > Cell parameter : c (A) = 9.212626 9.217778 > Cell angle : alpha (o) = 94.714411 94.730839 > Cell angle : beta (o) = 94.715997 94.735952 > Cell angle : gamma (o) = 94.739911 94.731875 > Cell volume : (A**3) = 773.949194 774.652025 3145,3157c3145,3157 < Kinetic energy (eV) = 1.357285 1.356076 < Potential energy (eV) = -1541.049315 -1540.927202 < Total energy (eV) = -1539.692030 -1539.571126 < Temperature (K) = 300.011790 299.744657 < C/S temperature (K) = 0.971790 0.883943 < Pressure (GPa) = 0.049731 0.085105 < Cell parameter : a (A) = 9.214986 9.217547 < Cell parameter : b (A) = 9.216261 9.217093 < Cell parameter : c (A) = 9.212549 9.217749 < Cell angle : alpha (o) = 94.717955 94.730846 < Cell angle : beta (o) = 94.713733 94.735794 < Cell angle : gamma (o) = 94.740972 94.731944 < Cell volume : (A**3) = 773.957364 774.647962 --- > Kinetic energy (eV) = 1.357278 1.356074 > Potential energy (eV) = -1541.048690 -1540.927198 > Total energy (eV) = -1539.691412 -1539.571124 > Temperature (K) = 300.010242 299.744233 > C/S temperature (K) = 0.971850 0.883723 > Pressure (GPa) = 0.050226 0.085151 > Cell parameter : a (A) = 9.214988 9.217547 > Cell parameter : b (A) = 9.216268 9.217096 > Cell parameter : c (A) = 9.212554 9.217751 > Cell angle : alpha (o) = 94.717753 94.730772 > Cell angle : beta (o) = 94.713733 94.735838 > Cell angle : gamma (o) = 94.740936 94.731921 > Cell volume : (A**3) = 773.958889 774.648471 3160,3172c3160,3172 < Kinetic energy (eV) = 1.357216 1.356082 < Potential energy (eV) = -1541.110479 -1540.928137 < Total energy (eV) = -1539.753264 -1539.572055 < Temperature (K) = 299.996509 299.745942 < C/S temperature (K) = 0.966579 0.884365 < Pressure (GPa) = 0.024712 0.084796 < Cell parameter : a (A) = 9.214953 9.217534 < Cell parameter : b (A) = 9.216395 9.217089 < Cell parameter : c (A) = 9.212541 9.217722 < Cell angle : alpha (o) = 94.720615 94.730793 < Cell angle : beta (o) = 94.712647 94.735676 < Cell angle : gamma (o) = 94.740198 94.731986 < Cell volume : (A**3) = 773.964141 774.644473 --- > Kinetic energy (eV) = 1.357225 1.356080 > Potential energy (eV) = -1541.109914 -1540.928130 > Total energy (eV) = -1539.752689 -1539.572050 > Temperature (K) = 299.998553 299.745530 > C/S temperature (K) = 0.966791 0.884147 > Pressure (GPa) = 0.025015 0.084843 > Cell parameter : a (A) = 9.214956 9.217534 > Cell parameter : b (A) = 9.216402 9.217092 > Cell parameter : c (A) = 9.212546 9.217724 > Cell angle : alpha (o) = 94.720418 94.730719 > Cell angle : beta (o) = 94.712646 94.735720 > Cell angle : gamma (o) = 94.740153 94.731963 > Cell volume : (A**3) = 773.965752 774.644987 3175,3187c3175,3187 < Kinetic energy (eV) = 1.357156 1.356087 < Potential energy (eV) = -1541.136939 -1540.929197 < Total energy (eV) = -1539.779783 -1539.573110 < Temperature (K) = 299.983285 299.747147 < C/S temperature (K) = 0.979464 0.884848 < Pressure (GPa) = 0.005289 0.084392 < Cell parameter : a (A) = 9.214890 9.217520 < Cell parameter : b (A) = 9.216362 9.217085 < Cell parameter : c (A) = 9.212641 9.217696 < Cell angle : alpha (o) = 94.720331 94.730740 < Cell angle : beta (o) = 94.713541 94.735564 < Cell angle : gamma (o) = 94.737918 94.732016 < Cell volume : (A**3) = 773.966537 774.641032 --- > Kinetic energy (eV) = 1.357164 1.356086 > Potential energy (eV) = -1541.137207 -1540.929191 > Total energy (eV) = -1539.780043 -1539.573106 > Temperature (K) = 299.985181 299.746747 > C/S temperature (K) = 0.979749 0.884632 > Pressure (GPa) = 0.004906 0.084437 > Cell parameter : a (A) = 9.214894 9.217520 > Cell parameter : b (A) = 9.216368 9.217088 > Cell parameter : c (A) = 9.212646 9.217699 > Cell angle : alpha (o) = 94.720142 94.730665 > Cell angle : beta (o) = 94.713542 94.735607 > Cell angle : gamma (o) = 94.737863 94.731993 > Cell volume : (A**3) = 773.968143 774.641552 3190,3202c3190,3202 < Kinetic energy (eV) = 1.356473 1.356089 < Potential energy (eV) = -1541.137904 -1540.930251 < Total energy (eV) = -1539.781431 -1539.574162 < Temperature (K) = 299.832318 299.747577 < C/S temperature (K) = 0.980298 0.885330 < Pressure (GPa) = 0.009443 0.084014 < Cell parameter : a (A) = 9.214926 9.217507 < Cell parameter : b (A) = 9.216278 9.217081 < Cell parameter : c (A) = 9.212700 9.217671 < Cell angle : alpha (o) = 94.717921 94.730675 < Cell angle : beta (o) = 94.716161 94.735466 < Cell angle : gamma (o) = 94.737780 94.732045 < Cell volume : (A**3) = 773.967430 774.637630 --- > Kinetic energy (eV) = 1.356473 1.356088 > Potential energy (eV) = -1541.138428 -1540.930248 > Total energy (eV) = -1539.781955 -1539.574160 > Temperature (K) = 299.832304 299.747179 > C/S temperature (K) = 0.980389 0.885116 > Pressure (GPa) = 0.008650 0.084054 > Cell parameter : a (A) = 9.214930 9.217507 > Cell parameter : b (A) = 9.216283 9.217084 > Cell parameter : c (A) = 9.212705 9.217673 > Cell angle : alpha (o) = 94.717740 94.730600 > Cell angle : beta (o) = 94.716169 94.735509 > Cell angle : gamma (o) = 94.737724 94.732022 > Cell volume : (A**3) = 773.968922 774.638154 3205,3217c3205,3217 < Kinetic energy (eV) = 1.356082 1.356089 < Potential energy (eV) = -1541.075118 -1540.930979 < Total energy (eV) = -1539.719035 -1539.574890 < Temperature (K) = 299.746009 299.747569 < C/S temperature (K) = 0.961171 0.885711 < Pressure (GPa) = 0.034125 0.083763 < Cell parameter : a (A) = 9.215018 9.217495 < Cell parameter : b (A) = 9.216265 9.217077 < Cell parameter : c (A) = 9.212687 9.217646 < Cell angle : alpha (o) = 94.715322 94.730598 < Cell angle : beta (o) = 94.718150 94.735379 < Cell angle : gamma (o) = 94.739978 94.732085 < Cell volume : (A**3) = 773.970948 774.634280 --- > Kinetic energy (eV) = 1.356070 1.356087 > Potential energy (eV) = -1541.075056 -1540.930976 > Total energy (eV) = -1539.718986 -1539.574888 > Temperature (K) = 299.743195 299.747159 > C/S temperature (K) = 0.960928 0.885497 > Pressure (GPa) = 0.033580 0.083800 > Cell parameter : a (A) = 9.215021 9.217495 > Cell parameter : b (A) = 9.216270 9.217080 > Cell parameter : c (A) = 9.212692 9.217648 > Cell angle : alpha (o) = 94.715144 94.730523 > Cell angle : beta (o) = 94.718163 94.735422 > Cell angle : gamma (o) = 94.739928 94.732062 > Cell volume : (A**3) = 773.972309 774.634808 3220,3232c3220,3232 < Kinetic energy (eV) = 1.356483 1.356091 < Potential energy (eV) = -1541.019980 -1540.931424 < Total energy (eV) = -1539.663497 -1539.575333 < Temperature (K) = 299.834583 299.748004 < C/S temperature (K) = 0.966226 0.886113 < Pressure (GPa) = 0.058750 0.083637 < Cell parameter : a (A) = 9.215070 9.217482 < Cell parameter : b (A) = 9.216294 9.217073 < Cell parameter : c (A) = 9.212695 9.217621 < Cell angle : alpha (o) = 94.713575 94.730513 < Cell angle : beta (o) = 94.717309 94.735288 < Cell angle : gamma (o) = 94.741577 94.732133 < Cell volume : (A**3) = 773.979605 774.631006 --- > Kinetic energy (eV) = 1.356474 1.356089 > Potential energy (eV) = -1541.019015 -1540.931416 > Total energy (eV) = -1539.662540 -1539.575327 > Temperature (K) = 299.832679 299.747586 > C/S temperature (K) = 0.965799 0.885898 > Pressure (GPa) = 0.058711 0.083674 > Cell parameter : a (A) = 9.215072 9.217483 > Cell parameter : b (A) = 9.216299 9.217076 > Cell parameter : c (A) = 9.212700 9.217624 > Cell angle : alpha (o) = 94.713395 94.730437 > Cell angle : beta (o) = 94.717319 94.735331 > Cell angle : gamma (o) = 94.741535 94.732109 > Cell volume : (A**3) = 773.980914 774.631539 3238,3250c3238,3250 < Kinetic energy (eV) = 1.369976 1.369976 < Potential energy (eV) = -1541.055090 -1541.055090 < Total energy (eV) = -1539.685114 -1539.685114 < Temperature (K) = 302.816991 302.816991 < C/S temperature (K) = 0.970090 0.970090 < Pressure (GPa) = 0.014865 0.014865 < Cell parameter : a (A) = 9.216145 9.216145 < Cell parameter : b (A) = 9.217538 9.217538 < Cell parameter : c (A) = 9.212287 9.212287 < Cell angle : alpha (o) = 94.709906 94.709906 < Cell angle : beta (o) = 94.650488 94.650488 < Cell angle : gamma (o) = 94.763303 94.763303 < Cell volume : (A**3) = 774.199229 774.199229 --- > Kinetic energy (eV) = 1.370070 1.370070 > Potential energy (eV) = -1541.054188 -1541.054188 > Total energy (eV) = -1539.684117 -1539.684117 > Temperature (K) = 302.837921 302.837921 > C/S temperature (K) = 0.970089 0.970089 > Pressure (GPa) = 0.014879 0.014879 > Cell parameter : a (A) = 9.216134 9.216134 > Cell parameter : b (A) = 9.217562 9.217562 > Cell parameter : c (A) = 9.212290 9.212290 > Cell angle : alpha (o) = 94.709626 94.709626 > Cell angle : beta (o) = 94.650421 94.650421 > Cell angle : gamma (o) = 94.763527 94.763527 > Cell volume : (A**3) = 774.200701 774.200701 3253,3265c3253,3265 < Kinetic energy (eV) = 1.373154 1.371565 < Potential energy (eV) = -1541.120616 -1541.087853 < Total energy (eV) = -1539.747462 -1539.716288 < Temperature (K) = 303.519551 303.168271 < C/S temperature (K) = 0.968193 0.969142 < Pressure (GPa) = -0.069178 -0.027159 < Cell parameter : a (A) = 9.219107 9.217626 < Cell parameter : b (A) = 9.222314 9.219926 < Cell parameter : c (A) = 9.207655 9.209971 < Cell angle : alpha (o) = 94.788967 94.749437 < Cell angle : beta (o) = 94.447671 94.549079 < Cell angle : gamma (o) = 94.840441 94.801872 < Cell volume : (A**3) = 774.507424 774.353326 --- > Kinetic energy (eV) = 1.373239 1.371655 > Potential energy (eV) = -1541.120646 -1541.087417 > Total energy (eV) = -1539.747407 -1539.715762 > Temperature (K) = 303.538394 303.188158 > C/S temperature (K) = 0.968376 0.969233 > Pressure (GPa) = -0.069536 -0.027331 > Cell parameter : a (A) = 9.219077 9.217606 > Cell parameter : b (A) = 9.222377 9.219970 > Cell parameter : c (A) = 9.207642 9.209966 > Cell angle : alpha (o) = 94.788515 94.749070 > Cell angle : beta (o) = 94.447524 94.548972 > Cell angle : gamma (o) = 94.841329 94.802428 > Cell volume : (A**3) = 774.508745 774.354723 3268,3280c3268,3280 < Kinetic energy (eV) = 1.355112 1.366081 < Potential energy (eV) = -1541.101476 -1541.092394 < Total energy (eV) = -1539.746364 -1539.726313 < Temperature (K) = 299.531501 301.956014 < C/S temperature (K) = 0.962316 0.966866 < Pressure (GPa) = -0.051086 -0.035141 < Cell parameter : a (A) = 9.219152 9.218135 < Cell parameter : b (A) = 9.228508 9.222787 < Cell parameter : c (A) = 9.199911 9.206618 < Cell angle : alpha (o) = 95.041096 94.846656 < Cell angle : beta (o) = 94.191198 94.429786 < Cell angle : gamma (o) = 94.917606 94.840450 < Cell volume : (A**3) = 774.254702 774.320451 --- > Kinetic energy (eV) = 1.355076 1.366129 > Potential energy (eV) = -1541.102242 -1541.092359 > Total energy (eV) = -1539.747166 -1539.726230 > Temperature (K) = 299.523556 301.966624 > C/S temperature (K) = 0.962713 0.967059 > Pressure (GPa) = -0.051149 -0.035277 > Cell parameter : a (A) = 9.219099 9.218103 > Cell parameter : b (A) = 9.228576 9.222839 > Cell parameter : c (A) = 9.199886 9.206606 > Cell angle : alpha (o) = 95.040632 94.846257 > Cell angle : beta (o) = 94.191135 94.429693 > Cell angle : gamma (o) = 94.918727 94.841194 > Cell volume : (A**3) = 774.253096 774.320847 3283,3295c3283,3295 < Kinetic energy (eV) = 1.356363 1.363651 < Potential energy (eV) = -1540.940546 -1541.054432 < Total energy (eV) = -1539.584183 -1539.690781 < Temperature (K) = 299.807951 301.418999 < C/S temperature (K) = 0.960554 0.965288 < Pressure (GPa) = 0.063731 -0.010445 < Cell parameter : a (A) = 9.211522 9.216481 < Cell parameter : b (A) = 9.228577 9.224234 < Cell parameter : c (A) = 9.201395 9.205312 < Cell angle : alpha (o) = 95.392960 94.983232 < Cell angle : beta (o) = 93.985357 94.318678 < Cell angle : gamma (o) = 94.824070 94.836355 < Cell volume : (A**3) = 773.616866 774.144555 --- > Kinetic energy (eV) = 1.356256 1.363660 > Potential energy (eV) = -1540.940972 -1541.054512 > Total energy (eV) = -1539.584717 -1539.690852 > Temperature (K) = 299.784322 301.421048 > C/S temperature (K) = 0.961471 0.965662 > Pressure (GPa) = 0.064589 -0.010332 > Cell parameter : a (A) = 9.211450 9.216440 > Cell parameter : b (A) = 9.228599 9.224279 > Cell parameter : c (A) = 9.201393 9.205303 > Cell angle : alpha (o) = 95.392687 94.982865 > Cell angle : beta (o) = 93.985489 94.318642 > Cell angle : gamma (o) = 94.824385 94.836992 > Cell volume : (A**3) = 773.612279 774.143705 3298,3310c3298,3310 < Kinetic energy (eV) = 1.354077 1.361736 < Potential energy (eV) = -1540.940883 -1541.031722 < Total energy (eV) = -1539.586806 -1539.669986 < Temperature (K) = 299.302708 300.995741 < C/S temperature (K) = 0.963278 0.964886 < Pressure (GPa) = 0.064444 0.004531 < Cell parameter : a (A) = 9.202699 9.213725 < Cell parameter : b (A) = 9.219481 9.223284 < Cell parameter : c (A) = 9.217182 9.207686 < Cell angle : alpha (o) = 95.666120 95.119810 < Cell angle : beta (o) = 93.914046 94.237752 < Cell angle : gamma (o) = 94.547804 94.778645 < Cell volume : (A**3) = 773.467161 774.009076 --- > Kinetic energy (eV) = 1.354064 1.361741 > Potential energy (eV) = -1540.940354 -1541.031681 > Total energy (eV) = -1539.586290 -1539.669939 > Temperature (K) = 299.299928 300.996824 > C/S temperature (K) = 0.963399 0.965210 > Pressure (GPa) = 0.065214 0.004776 > Cell parameter : a (A) = 9.202666 9.213685 > Cell parameter : b (A) = 9.219458 9.223315 > Cell parameter : c (A) = 9.217227 9.207688 > Cell angle : alpha (o) = 95.666240 95.119540 > Cell angle : beta (o) = 93.914448 94.237803 > Cell angle : gamma (o) = 94.546986 94.778991 > Cell volume : (A**3) = 773.466614 774.008287 3313,3325c3313,3325 < Kinetic energy (eV) = 1.354636 1.360553 < Potential energy (eV) = -1541.136466 -1541.049179 < Total energy (eV) = -1539.781831 -1539.688627 < Temperature (K) = 299.426272 300.734162 < C/S temperature (K) = 0.959995 0.964071 < Pressure (GPa) = -0.076350 -0.008950 < Cell parameter : a (A) = 9.203900 9.212088 < Cell parameter : b (A) = 9.207868 9.220714 < Cell parameter : c (A) = 9.231136 9.211594 < Cell angle : alpha (o) = 95.747850 95.224483 < Cell angle : beta (o) = 93.987645 94.196067 < Cell angle : gamma (o) = 94.361264 94.709081 < Cell volume : (A**3) = 773.784977 773.971726 --- > Kinetic energy (eV) = 1.354645 1.360558 > Potential energy (eV) = -1541.135933 -1541.049056 > Total energy (eV) = -1539.781288 -1539.688498 > Temperature (K) = 299.428302 300.735404 > C/S temperature (K) = 0.960009 0.964343 > Pressure (GPa) = -0.077200 -0.008889 > Cell parameter : a (A) = 9.203961 9.212064 > Cell parameter : b (A) = 9.207850 9.220737 > Cell parameter : c (A) = 9.231206 9.211607 > Cell angle : alpha (o) = 95.748520 95.224370 > Cell angle : beta (o) = 93.988291 94.196218 > Cell angle : gamma (o) = 94.360062 94.709169 > Cell volume : (A**3) = 773.794193 773.972605 3328,3340c3328,3340 < Kinetic energy (eV) = 1.365025 1.361192 < Potential energy (eV) = -1541.177410 -1541.067498 < Total energy (eV) = -1539.812385 -1539.706306 < Temperature (K) = 301.722760 300.875391 < C/S temperature (K) = 0.946682 0.961587 < Pressure (GPa) = -0.089681 -0.020486 < Cell parameter : a (A) = 9.214251 9.212397 < Cell parameter : b (A) = 9.199055 9.217620 < Cell parameter : c (A) = 9.227097 9.213809 < Cell angle : alpha (o) = 95.636406 95.283329 < Cell angle : beta (o) = 94.098573 94.182140 < Cell angle : gamma (o) = 94.448028 94.671788 < Cell volume : (A**3) = 773.515882 773.906606 --- > Kinetic energy (eV) = 1.365120 1.361210 > Potential energy (eV) = -1541.177644 -1541.067426 > Total energy (eV) = -1539.812524 -1539.706216 > Temperature (K) = 301.743766 300.879456 > C/S temperature (K) = 0.946635 0.961813 > Pressure (GPa) = -0.091392 -0.020677 > Cell parameter : a (A) = 9.214355 9.212392 > Cell parameter : b (A) = 9.199072 9.217642 > Cell parameter : c (A) = 9.227132 9.213825 > Cell angle : alpha (o) = 95.637532 95.283393 > Cell angle : beta (o) = 94.099154 94.182352 > Cell angle : gamma (o) = 94.447186 94.671743 > Cell volume : (A**3) = 773.527779 773.909058 3343,3355c3343,3355 < Kinetic energy (eV) = 1.366829 1.361896 < Potential energy (eV) = -1541.003567 -1541.059507 < Total energy (eV) = -1539.636738 -1539.697610 < Temperature (K) = 302.121504 301.031155 < C/S temperature (K) = 0.977110 0.963527 < Pressure (GPa) = 0.084126 -0.007431 < Cell parameter : a (A) = 9.224321 9.213887 < Cell parameter : b (A) = 9.194120 9.214683 < Cell parameter : c (A) = 9.210527 9.213399 < Cell angle : alpha (o) = 95.415846 95.299894 < Cell angle : beta (o) = 94.118659 94.174204 < Cell angle : gamma (o) = 94.672548 94.671883 < Cell volume : (A**3) = 772.576176 773.740302 --- > Kinetic energy (eV) = 1.366817 1.361911 > Potential energy (eV) = -1541.004741 -1541.059590 > Total energy (eV) = -1539.637924 -1539.697679 > Temperature (K) = 302.118788 301.034372 > C/S temperature (K) = 0.976471 0.963645 > Pressure (GPa) = 0.083888 -0.007629 > Cell parameter : a (A) = 9.224342 9.213885 > Cell parameter : b (A) = 9.194171 9.214708 > Cell parameter : c (A) = 9.210484 9.213408 > Cell angle : alpha (o) = 95.417068 95.300103 > Cell angle : beta (o) = 94.118829 94.174411 > Cell angle : gamma (o) = 94.672235 94.671805 > Cell volume : (A**3) = 772.577106 773.742564 3358,3370c3358,3370 < Kinetic energy (eV) = 1.354056 1.361025 < Potential energy (eV) = -1540.787470 -1541.029280 < Total energy (eV) = -1539.433413 -1539.668255 < Temperature (K) = 299.298185 300.838603 < C/S temperature (K) = 0.964017 0.963582 < Pressure (GPa) = 0.185092 0.013958 < Cell parameter : a (A) = 9.229250 9.215594 < Cell parameter : b (A) = 9.197968 9.212825 < Cell parameter : c (A) = 9.197497 9.211632 < Cell angle : alpha (o) = 95.250903 95.294450 < Cell angle : beta (o) = 94.031766 94.158378 < Cell angle : gamma (o) = 94.844996 94.691118 < Cell volume : (A**3) = 772.324267 773.582965 --- > Kinetic energy (eV) = 1.353965 1.361028 > Potential energy (eV) = -1540.788164 -1541.029432 > Total energy (eV) = -1539.434200 -1539.668404 > Temperature (K) = 299.277945 300.839214 > C/S temperature (K) = 0.964091 0.963695 > Pressure (GPa) = 0.187128 0.014008 > Cell parameter : a (A) = 9.229124 9.215579 > Cell parameter : b (A) = 9.198060 9.212858 > Cell parameter : c (A) = 9.197409 9.211630 > Cell angle : alpha (o) = 95.251917 95.294749 > Cell angle : beta (o) = 94.031564 94.158539 > Cell angle : gamma (o) = 94.845079 94.691058 > Cell volume : (A**3) = 772.312711 773.583691 3373,3385c3373,3385 < Kinetic energy (eV) = 1.366478 1.361571 < Potential energy (eV) = -1540.706948 -1540.997047 < Total energy (eV) = -1539.340470 -1539.635477 < Temperature (K) = 302.043967 300.959139 < C/S temperature (K) = 0.937720 0.960996 < Pressure (GPa) = 0.024096 0.014952 < Cell parameter : a (A) = 9.224895 9.216524 < Cell parameter : b (A) = 9.215922 9.213135 < Cell parameter : c (A) = 9.198098 9.210278 < Cell angle : alpha (o) = 95.270027 95.292008 < Cell angle : beta (o) = 93.923465 94.134887 < Cell angle : gamma (o) = 94.908400 94.712846 < Cell volume : (A**3) = 773.526859 773.577354 --- > Kinetic energy (eV) = 1.366503 1.361576 > Potential energy (eV) = -1540.705884 -1540.997077 > Total energy (eV) = -1539.339380 -1539.635501 > Temperature (K) = 302.049490 300.960241 > C/S temperature (K) = 0.937517 0.961077 > Pressure (GPa) = 0.025971 0.015185 > Cell parameter : a (A) = 9.224674 9.216488 > Cell parameter : b (A) = 9.216082 9.213181 > Cell parameter : c (A) = 9.198078 9.210275 > Cell angle : alpha (o) = 95.270803 95.292354 > Cell angle : beta (o) = 93.923234 94.135009 > Cell angle : gamma (o) = 94.908438 94.712796 > Cell volume : (A**3) = 773.519228 773.577245 3388,3400c3388,3400 < Kinetic energy (eV) = 1.356713 1.361129 < Potential energy (eV) = -1540.871609 -1540.985644 < Total energy (eV) = -1539.514896 -1539.624515 < Temperature (K) = 299.885417 300.861528 < C/S temperature (K) = 0.964543 0.961318 < Pressure (GPa) = -0.222626 -0.006669 < Cell parameter : a (A) = 9.202398 9.215240 < Cell parameter : b (A) = 9.240400 9.215614 < Cell parameter : c (A) = 9.212971 9.210523 < Cell angle : alpha (o) = 95.407570 95.302514 < Cell angle : beta (o) = 93.899626 94.113499 < Cell angle : gamma (o) = 94.824986 94.723041 < Cell volume : (A**3) = 774.883623 773.696106 --- > Kinetic energy (eV) = 1.356682 1.361131 > Potential energy (eV) = -1540.870880 -1540.985604 > Total energy (eV) = -1539.514198 -1539.624474 > Temperature (K) = 299.878526 300.861904 > C/S temperature (K) = 0.964213 0.961362 > Pressure (GPa) = -0.224068 -0.006590 > Cell parameter : a (A) = 9.202170 9.215186 > Cell parameter : b (A) = 9.240621 9.215675 > Cell parameter : c (A) = 9.213106 9.210532 > Cell angle : alpha (o) = 95.408261 95.302891 > Cell angle : beta (o) = 93.899627 94.113610 > Cell angle : gamma (o) = 94.824283 94.722931 > Cell volume : (A**3) = 774.894291 773.696977 3403,3415c3403,3415 < Kinetic energy (eV) = 1.367260 1.361640 < Potential energy (eV) = -1541.047426 -1540.990792 < Total energy (eV) = -1539.680167 -1539.629152 < Temperature (K) = 302.216619 300.974452 < C/S temperature (K) = 0.962286 0.961399 < Pressure (GPa) = -0.214767 -0.024015 < Cell parameter : a (A) = 9.163751 9.210949 < Cell parameter : b (A) = 9.255780 9.218961 < Cell parameter : c (A) = 9.230567 9.212194 < Cell angle : alpha (o) = 95.457056 95.315392 < Cell angle : beta (o) = 94.052011 94.108375 < Cell angle : gamma (o) = 94.598543 94.712666 < Cell volume : (A**3) = 774.436260 773.757785 --- > Kinetic energy (eV) = 1.367206 1.361637 > Potential energy (eV) = -1541.048353 -1540.990834 > Total energy (eV) = -1539.681147 -1539.629197 > Temperature (K) = 302.204820 300.973813 > C/S temperature (K) = 0.962151 0.961428 > Pressure (GPa) = -0.217995 -0.024210 > Cell parameter : a (A) = 9.163541 9.210883 > Cell parameter : b (A) = 9.255963 9.219033 > Cell parameter : c (A) = 9.230794 9.212221 > Cell angle : alpha (o) = 95.457943 95.315812 > Cell angle : beta (o) = 94.052361 94.108506 > Cell angle : gamma (o) = 94.596762 94.712417 > Cell volume : (A**3) = 774.453395 773.760011 3418,3430c3418,3430 < Kinetic energy (eV) = 1.359156 1.361449 < Potential energy (eV) = -1541.245446 -1541.010381 < Total energy (eV) = -1539.886290 -1539.648932 < Temperature (K) = 300.425451 300.932221 < C/S temperature (K) = 0.933441 0.959248 < Pressure (GPa) = 0.069817 -0.016859 < Cell parameter : a (A) = 9.133160 9.204965 < Cell parameter : b (A) = 9.257235 9.221905 < Cell parameter : c (A) = 9.233009 9.213795 < Cell angle : alpha (o) = 95.270008 95.311901 < Cell angle : beta (o) = 94.403829 94.131102 < Cell angle : gamma (o) = 94.408100 94.689238 < Cell volume : (A**3) = 772.262780 773.642785 --- > Kinetic energy (eV) = 1.359185 1.361448 > Potential energy (eV) = -1541.246657 -1541.010512 > Total energy (eV) = -1539.887472 -1539.649064 > Temperature (K) = 300.431742 300.932115 > C/S temperature (K) = 0.933417 0.959273 > Pressure (GPa) = 0.069786 -0.017043 > Cell parameter : a (A) = 9.132956 9.204888 > Cell parameter : b (A) = 9.257258 9.221973 > Cell parameter : c (A) = 9.233172 9.213832 > Cell angle : alpha (o) = 95.271417 95.312397 > Cell angle : beta (o) = 94.404496 94.131275 > Cell angle : gamma (o) = 94.405643 94.688819 > Cell volume : (A**3) = 772.261205 773.644719 3433,3445c3433,3445 < Kinetic energy (eV) = 1.352813 1.360832 < Potential energy (eV) = -1541.206913 -1541.024419 < Total energy (eV) = -1539.854100 -1539.663587 < Temperature (K) = 299.023271 300.795868 < C/S temperature (K) = 0.924297 0.956752 < Pressure (GPa) = 0.332963 0.008096 < Cell parameter : a (A) = 9.139004 9.200254 < Cell parameter : b (A) = 9.248205 9.223784 < Cell parameter : c (A) = 9.217352 9.214049 < Cell angle : alpha (o) = 94.828110 95.277345 < Cell angle : beta (o) = 94.865142 94.183534 < Cell angle : gamma (o) = 94.428326 94.670601 < Cell volume : (A**3) = 770.687345 773.431682 --- > Kinetic energy (eV) = 1.352876 1.360836 > Potential energy (eV) = -1541.206511 -1541.024512 > Total energy (eV) = -1539.853635 -1539.663676 > Temperature (K) = 299.037297 300.796771 > C/S temperature (K) = 0.924291 0.956774 > Pressure (GPa) = 0.337068 0.008218 > Cell parameter : a (A) = 9.138852 9.200171 > Cell parameter : b (A) = 9.248082 9.223838 > Cell parameter : c (A) = 9.217396 9.214087 > Cell angle : alpha (o) = 94.829995 95.277940 > Cell angle : beta (o) = 94.865826 94.183743 > Cell angle : gamma (o) = 94.425904 94.670039 > Cell volume : (A**3) = 770.667579 773.432066 3448,3460c3448,3460 < Kinetic energy (eV) = 1.383143 1.362319 < Potential energy (eV) = -1540.680321 -1541.001479 < Total energy (eV) = -1539.297178 -1539.639160 < Temperature (K) = 305.727422 301.124638 < C/S temperature (K) = 0.860663 0.950346 < Pressure (GPa) = 0.273468 0.025776 < Cell parameter : a (A) = 9.190369 9.199595 < Cell parameter : b (A) = 9.226776 9.223983 < Cell parameter : c (A) = 9.201880 9.213238 < Cell angle : alpha (o) = 94.207351 95.206012 < Cell angle : beta (o) = 95.317381 94.259124 < Cell angle : gamma (o) = 94.614702 94.666875 < Cell volume : (A**3) = 771.847533 773.326072 --- > Kinetic energy (eV) = 1.383225 1.362329 > Potential energy (eV) = -1540.678527 -1541.001446 > Total energy (eV) = -1539.295301 -1539.639118 > Temperature (K) = 305.745665 301.126698 > C/S temperature (K) = 0.860621 0.950364 > Pressure (GPa) = 0.275925 0.026053 > Cell parameter : a (A) = 9.190385 9.199519 > Cell parameter : b (A) = 9.226666 9.224026 > Cell parameter : c (A) = 9.201904 9.213275 > Cell angle : alpha (o) = 94.209118 95.206685 > Cell angle : beta (o) = 95.317617 94.259334 > Cell angle : gamma (o) = 94.612866 94.666228 > Cell volume : (A**3) = 771.841621 773.326036 3463,3475c3463,3475 < Kinetic energy (eV) = 1.381405 1.363512 < Potential energy (eV) = -1540.125793 -1540.946749 < Total energy (eV) = -1538.744388 -1539.583237 < Temperature (K) = 305.343302 301.388305 < C/S temperature (K) = 0.821182 0.942273 < Pressure (GPa) = -0.226805 0.009888 < Cell parameter : a (A) = 9.270250 9.204011 < Cell parameter : b (A) = 9.187403 9.221697 < Cell parameter : c (A) = 9.202759 9.212583 < Cell angle : alpha (o) = 93.557342 95.102970 < Cell angle : beta (o) = 95.751310 94.352385 < Cell angle : gamma (o) = 94.828142 94.676954 < Cell volume : (A**3) = 775.115766 773.437928 --- > Kinetic energy (eV) = 1.381232 1.363510 > Potential energy (eV) = -1540.124471 -1540.946636 > Total energy (eV) = -1538.743239 -1539.583125 > Temperature (K) = 305.305036 301.387844 > C/S temperature (K) = 0.820851 0.942270 > Pressure (GPa) = -0.230369 0.009923 > Cell parameter : a (A) = 9.270463 9.203953 > Cell parameter : b (A) = 9.187410 9.221738 > Cell parameter : c (A) = 9.202845 9.212623 > Cell angle : alpha (o) = 93.558290 95.103660 > Cell angle : beta (o) = 95.751002 94.352564 > Cell angle : gamma (o) = 94.827183 94.676287 > Cell volume : (A**3) = 775.142163 773.439544 3478,3490c3478,3490 < Kinetic energy (eV) = 1.360733 1.363349 < Potential energy (eV) = -1539.898927 -1540.885112 < Total energy (eV) = -1538.538195 -1539.521764 < Temperature (K) = 300.773917 301.352164 < C/S temperature (K) = 0.818187 0.934974 < Pressure (GPa) = -0.634638 -0.028041 < Cell parameter : a (A) = 9.340277 9.212026 < Cell parameter : b (A) = 9.127609 9.216162 < Cell parameter : c (A) = 9.214201 9.212678 < Cell angle : alpha (o) = 93.023603 94.980654 < Cell angle : beta (o) = 96.252298 94.464145 < Cell angle : gamma (o) = 94.975325 94.694505 < Cell volume : (A**3) = 776.400886 773.612220 --- > Kinetic energy (eV) = 1.360734 1.363347 > Potential energy (eV) = -1539.896507 -1540.884863 > Total energy (eV) = -1538.535773 -1539.521516 > Temperature (K) = 300.774320 301.351754 > C/S temperature (K) = 0.817983 0.934959 > Pressure (GPa) = -0.639096 -0.028270 > Cell parameter : a (A) = 9.340528 9.211987 > Cell parameter : b (A) = 9.127637 9.216203 > Cell parameter : c (A) = 9.214282 9.212720 > Cell angle : alpha (o) = 93.023447 94.981295 > Cell angle : beta (o) = 96.252023 94.464296 > Cell angle : gamma (o) = 94.975219 94.693871 > Cell volume : (A**3) = 776.431665 773.615551 3493,3505c3493,3505 < Kinetic energy (eV) = 1.346242 1.362398 < Potential energy (eV) = -1539.927179 -1540.831894 < Total energy (eV) = -1538.580938 -1539.469495 < Temperature (K) = 297.570852 301.142091 < C/S temperature (K) = 0.819952 0.928584 < Pressure (GPa) = -0.267810 -0.041493 < Cell parameter : a (A) = 9.365994 9.220580 < Cell parameter : b (A) = 9.056069 9.207268 < Cell parameter : c (A) = 9.223824 9.213297 < Cell angle : alpha (o) = 92.633763 94.850271 < Cell angle : beta (o) = 96.856875 94.597074 < Cell angle : gamma (o) = 94.988234 94.710823 < Cell volume : (A**3) = 772.562577 773.553906 --- > Kinetic energy (eV) = 1.346331 1.362402 > Potential energy (eV) = -1539.923539 -1540.831456 > Total energy (eV) = -1538.577207 -1539.469055 > Temperature (K) = 297.590691 301.142806 > C/S temperature (K) = 0.819589 0.928549 > Pressure (GPa) = -0.266994 -0.041667 > Cell parameter : a (A) = 9.366089 9.220548 > Cell parameter : b (A) = 9.055987 9.207302 > Cell parameter : c (A) = 9.223815 9.213337 > Cell angle : alpha (o) = 92.632719 94.850818 > Cell angle : beta (o) = 96.857437 94.597249 > Cell angle : gamma (o) = 94.988609 94.710246 > Cell volume : (A**3) = 772.561988 773.557020 3508,3520c3508,3520 < Kinetic energy (eV) = 1.350873 1.361792 < Potential energy (eV) = -1540.094585 -1540.793088 < Total energy (eV) = -1538.743712 -1539.431296 < Temperature (K) = 298.594553 301.008010 < C/S temperature (K) = 0.813487 0.922526 < Pressure (GPa) = 0.522012 -0.012136 < Cell parameter : a (A) = 9.348628 9.227320 < Cell parameter : b (A) = 9.003098 9.196522 < Cell parameter : c (A) = 9.232646 9.214316 < Cell angle : alpha (o) = 92.285764 94.715297 < Cell angle : beta (o) = 97.473207 94.748450 < Cell angle : gamma (o) = 94.867916 94.719091 < Cell volume : (A**3) = 766.680316 773.192138 --- > Kinetic energy (eV) = 1.350945 1.361799 > Potential energy (eV) = -1540.090928 -1540.792481 > Total energy (eV) = -1538.739984 -1539.430683 > Temperature (K) = 298.610365 301.009520 > C/S temperature (K) = 0.813151 0.922476 > Pressure (GPa) = 0.526660 -0.012059 > Cell parameter : a (A) = 9.348549 9.227285 > Cell parameter : b (A) = 9.002945 9.196546 > Cell parameter : c (A) = 9.232603 9.214351 > Cell angle : alpha (o) = 92.284219 94.715734 > Cell angle : beta (o) = 97.474968 94.748708 > Cell angle : gamma (o) = 94.868251 94.718562 > Cell volume : (A**3) = 766.654725 773.193741 3523,3535c3523,3535 < Kinetic energy (eV) = 1.367813 1.362093 < Potential energy (eV) = -1540.417940 -1540.774331 < Total energy (eV) = -1539.050127 -1539.412238 < Temperature (K) = 302.338986 301.074559 < C/S temperature (K) = 0.816330 0.917216 < Pressure (GPa) = 0.650403 0.020964 < Cell parameter : a (A) = 9.316453 9.231776 < Cell parameter : b (A) = 9.005910 9.186992 < Cell parameter : c (A) = 9.245588 9.215879 < Cell angle : alpha (o) = 91.874496 94.573257 < Cell angle : beta (o) = 97.932997 94.907677 < Cell angle : gamma (o) = 94.739086 94.720091 < Cell volume : (A**3) = 764.918412 772.778452 --- > Kinetic energy (eV) = 1.367762 1.362097 > Potential energy (eV) = -1540.415512 -1540.773633 > Total energy (eV) = -1539.047750 -1539.411536 > Temperature (K) = 302.327666 301.075427 > C/S temperature (K) = 0.816116 0.917158 > Pressure (GPa) = 0.652269 0.021131 > Cell parameter : a (A) = 9.316330 9.231737 > Cell parameter : b (A) = 9.005842 9.187011 > Cell parameter : c (A) = 9.245648 9.215916 > Cell angle : alpha (o) = 91.872723 94.573584 > Cell angle : beta (o) = 97.935696 94.908057 > Cell angle : gamma (o) = 94.738941 94.719581 > Cell volume : (A**3) = 764.903550 772.779232 3538,3550c3538,3550 < Kinetic energy (eV) = 1.355305 1.361770 < Potential energy (eV) = -1540.826098 -1540.776796 < Total energy (eV) = -1539.470793 -1539.415026 < Temperature (K) = 299.574123 301.003110 < C/S temperature (K) = 0.846025 0.913826 < Pressure (GPa) = -0.128088 0.013782 < Cell parameter : a (A) = 9.283313 9.234230 < Cell parameter : b (A) = 9.071073 9.181472 < Cell parameter : c (A) = 9.252560 9.217626 < Cell angle : alpha (o) = 91.440876 94.424096 < Cell angle : beta (o) = 98.121735 95.060727 < Cell angle : gamma (o) = 94.736512 94.720873 < Cell volume : (A**3) = 768.170233 772.559013 --- > Kinetic energy (eV) = 1.355250 1.361771 > Potential energy (eV) = -1540.824349 -1540.776048 > Total energy (eV) = -1539.469099 -1539.414277 > Temperature (K) = 299.562071 301.003362 > C/S temperature (K) = 0.846046 0.913771 > Pressure (GPa) = -0.130865 0.013808 > Cell parameter : a (A) = 9.283213 9.234188 > Cell parameter : b (A) = 9.071162 9.181494 > Cell parameter : c (A) = 9.252747 9.217669 > Cell angle : alpha (o) = 91.438991 94.424317 > Cell angle : beta (o) = 98.124780 95.061234 > Cell angle : gamma (o) = 94.735661 94.720347 > Cell volume : (A**3) = 768.181045 772.560270 3553,3565c3553,3565 < Kinetic energy (eV) = 1.350776 1.361270 < Potential energy (eV) = -1540.846052 -1540.779944 < Total energy (eV) = -1539.495277 -1539.418674 < Temperature (K) = 298.573038 300.892652 < C/S temperature (K) = 0.874320 0.912030 < Pressure (GPa) = -0.665239 -0.017122 < Cell parameter : a (A) = 9.234030 9.234221 < Cell parameter : b (A) = 9.163830 9.180670 < Cell parameter : c (A) = 9.234150 9.218377 < Cell angle : alpha (o) = 91.180004 94.276637 < Cell angle : beta (o) = 98.054134 95.196791 < Cell angle : gamma (o) = 94.853716 94.726911 < Cell volume : (A**3) = 770.486323 772.464800 --- > Kinetic energy (eV) = 1.350792 1.361272 > Potential energy (eV) = -1540.844230 -1540.779147 > Total energy (eV) = -1539.493438 -1539.417875 > Temperature (K) = 298.576661 300.893058 > C/S temperature (K) = 0.874205 0.911973 > Pressure (GPa) = -0.668241 -0.017234 > Cell parameter : a (A) = 9.233903 9.234175 > Cell parameter : b (A) = 9.164003 9.180699 > Cell parameter : c (A) = 9.234324 9.218427 > Cell angle : alpha (o) = 91.178027 94.276759 > Cell angle : beta (o) = 98.057007 95.197406 > Cell angle : gamma (o) = 94.852340 94.726346 > Cell volume : (A**3) = 770.501751 772.466701 3568,3580c3568,3580 < Kinetic energy (eV) = 1.356599 1.361067 < Potential energy (eV) = -1540.312912 -1540.759638 < Total energy (eV) = -1538.956314 -1539.398571 < Temperature (K) = 299.860130 300.847760 < C/S temperature (K) = 0.820492 0.908050 < Pressure (GPa) = -0.196717 -0.024991 < Cell parameter : a (A) = 9.159507 9.230973 < Cell parameter : b (A) = 9.244192 9.183432 < Cell parameter : c (A) = 9.191494 9.217208 < Cell angle : alpha (o) = 91.298467 94.147152 < Cell angle : beta (o) = 97.817406 95.310731 < Cell angle : gamma (o) = 94.967928 94.737390 < Cell volume : (A**3) = 767.667425 772.256218 --- > Kinetic energy (eV) = 1.356620 1.361069 > Potential energy (eV) = -1540.311518 -1540.758815 > Total energy (eV) = -1538.954897 -1539.397746 > Temperature (K) = 299.864887 300.848355 > C/S temperature (K) = 0.820313 0.907988 > Pressure (GPa) = -0.196251 -0.025079 > Cell parameter : a (A) = 9.159311 9.230920 > Cell parameter : b (A) = 9.244358 9.183467 > Cell parameter : c (A) = 9.191503 9.217256 > Cell angle : alpha (o) = 91.296419 94.147179 > Cell angle : beta (o) = 97.819899 95.311427 > Cell angle : gamma (o) = 94.966589 94.736792 > Cell volume : (A**3) = 767.663393 772.257862 3583,3595c3583,3595 < Kinetic energy (eV) = 1.363084 1.361151 < Potential energy (eV) = -1539.550608 -1540.709262 < Total energy (eV) = -1538.187524 -1539.348111 < Temperature (K) = 301.293553 300.866334 < C/S temperature (K) = 0.711924 0.899879 < Pressure (GPa) = 0.583909 0.000245 < Cell parameter : a (A) = 9.085819 9.224925 < Cell parameter : b (A) = 9.299093 9.188251 < Cell parameter : c (A) = 9.155615 9.214642 < Cell angle : alpha (o) = 91.867889 94.052183 < Cell angle : beta (o) = 97.469495 95.400680 < Cell angle : gamma (o) = 94.970745 94.747113 < Cell volume : (A**3) = 763.354409 771.885310 --- > Kinetic energy (eV) = 1.363050 1.361152 > Potential energy (eV) = -1539.550206 -1540.708457 > Total energy (eV) = -1538.187156 -1539.347305 > Temperature (K) = 301.286073 300.866593 > C/S temperature (K) = 0.711818 0.899814 > Pressure (GPa) = 0.586764 0.000279 > Cell parameter : a (A) = 9.085616 9.224866 > Cell parameter : b (A) = 9.299237 9.188291 > Cell parameter : c (A) = 9.155459 9.214681 > Cell angle : alpha (o) = 91.865854 94.052123 > Cell angle : beta (o) = 97.471798 95.401443 > Cell angle : gamma (o) = 94.969872 94.746503 > Cell volume : (A**3) = 763.334254 771.886045 3598,3610c3598,3610 < Kinetic energy (eV) = 1.378175 1.361832 < Potential energy (eV) = -1539.122348 -1540.645785 < Total energy (eV) = -1537.744173 -1539.283954 < Temperature (K) = 304.629340 301.016855 < C/S temperature (K) = 0.581822 0.887156 < Pressure (GPa) = 0.572065 0.023118 < Cell parameter : a (A) = 9.053962 9.218086 < Cell parameter : b (A) = 9.329676 9.193908 < Cell parameter : c (A) = 9.155986 9.212296 < Cell angle : alpha (o) = 92.786264 94.001546 < Cell angle : beta (o) = 97.008465 95.464991 < Cell angle : gamma (o) = 94.830212 94.750437 < Cell volume : (A**3) = 763.549067 771.551860 --- > Kinetic energy (eV) = 1.378111 1.361830 > Potential energy (eV) = -1539.123113 -1540.645043 > Total energy (eV) = -1537.745002 -1539.283212 > Temperature (K) = 304.615133 301.016535 > C/S temperature (K) = 0.581835 0.887095 > Pressure (GPa) = 0.573633 0.023213 > Cell parameter : a (A) = 9.053858 9.218026 > Cell parameter : b (A) = 9.329828 9.193952 > Cell parameter : c (A) = 9.155797 9.212326 > Cell angle : alpha (o) = 92.784318 94.001411 > Cell angle : beta (o) = 97.011015 95.465826 > Cell angle : gamma (o) = 94.829651 94.749829 > Cell volume : (A**3) = 763.534795 771.551995 3613,3625c3613,3625 < Kinetic energy (eV) = 1.384127 1.362689 < Potential energy (eV) = -1539.222737 -1540.591053 < Total energy (eV) = -1537.838610 -1539.228363 < Temperature (K) = 305.944871 301.206394 < C/S temperature (K) = 0.587722 0.875640 < Pressure (GPa) = -0.177815 0.015255 < Cell parameter : a (A) = 9.080594 9.212798 < Cell parameter : b (A) = 9.324050 9.198913 < Cell parameter : c (A) = 9.186470 9.211302 < Cell angle : alpha (o) = 93.845878 93.995559 < Cell angle : beta (o) = 96.409468 95.501317 < Cell angle : gamma (o) = 94.577418 94.743783 < Cell volume : (A**3) = 768.202321 771.423031 --- > Kinetic energy (eV) = 1.384149 1.362689 > Potential energy (eV) = -1539.223840 -1540.590381 > Total energy (eV) = -1537.839690 -1539.227692 > Temperature (K) = 305.949916 301.206280 > C/S temperature (K) = 0.587705 0.875580 > Pressure (GPa) = -0.178926 0.015302 > Cell parameter : a (A) = 9.080630 9.212741 > Cell parameter : b (A) = 9.324198 9.198962 > Cell parameter : c (A) = 9.186363 9.211327 > Cell angle : alpha (o) = 93.843949 93.995355 > Cell angle : beta (o) = 96.412596 95.502240 > Cell angle : gamma (o) = 94.576634 94.743168 > Cell volume : (A**3) = 768.206582 771.423325 3628,3640c3628,3640 < Kinetic energy (eV) = 1.381406 1.363382 < Potential energy (eV) = -1539.253051 -1540.541497 < Total energy (eV) = -1537.871645 -1539.178115 < Temperature (K) = 305.343600 301.359623 < C/S temperature (K) = 0.658874 0.867611 < Pressure (GPa) = -0.602292 -0.007681 < Cell parameter : a (A) = 9.149519 9.210454 < Cell parameter : b (A) = 9.264181 9.201331 < Cell parameter : c (A) = 9.212121 9.211333 < Cell angle : alpha (o) = 94.835128 94.026654 < Cell angle : beta (o) = 95.665473 95.507397 < Cell angle : gamma (o) = 94.279424 94.726584 < Cell volume : (A**3) = 771.552381 771.427822 --- > Kinetic energy (eV) = 1.381437 1.363383 > Potential energy (eV) = -1539.253546 -1540.540869 > Total energy (eV) = -1537.872109 -1539.177486 > Temperature (K) = 305.350383 301.359765 > C/S temperature (K) = 0.658973 0.867557 > Pressure (GPa) = -0.604270 -0.007709 > Cell parameter : a (A) = 9.149653 9.210405 > Cell parameter : b (A) = 9.264257 9.201380 > Cell parameter : c (A) = 9.212097 9.211356 > Cell angle : alpha (o) = 94.832960 94.026377 > Cell angle : beta (o) = 95.669189 95.508423 > Cell angle : gamma (o) = 94.278099 94.725943 > Cell volume : (A**3) = 771.566808 771.428639 3643,3655c3643,3655 < Kinetic energy (eV) = 1.380172 1.363982 < Potential energy (eV) = -1538.531091 -1540.469697 < Total energy (eV) = -1537.150919 -1539.105715 < Temperature (K) = 305.070834 301.492167 < C/S temperature (K) = 0.657891 0.860121 < Pressure (GPa) = -0.150157 -0.012782 < Cell parameter : a (A) = 9.237588 9.211423 < Cell parameter : b (A) = 9.157976 9.199782 < Cell parameter : c (A) = 9.209277 9.211259 < Cell angle : alpha (o) = 95.611173 94.083244 < Cell angle : beta (o) = 94.817281 95.482750 < Cell angle : gamma (o) = 94.006634 94.700872 < Cell volume : (A**3) = 770.212230 771.384408 --- > Kinetic energy (eV) = 1.380195 1.363984 > Potential energy (eV) = -1538.530006 -1540.469052 > Total energy (eV) = -1537.149810 -1539.105069 > Temperature (K) = 305.075930 301.492486 > C/S temperature (K) = 0.658010 0.860073 > Pressure (GPa) = -0.150517 -0.012822 > Cell parameter : a (A) = 9.237753 9.211381 > Cell parameter : b (A) = 9.157919 9.199828 > Cell parameter : c (A) = 9.209267 9.211281 > Cell angle : alpha (o) = 95.608468 94.082881 > Cell angle : beta (o) = 94.821386 95.483886 > Cell angle : gamma (o) = 94.004925 94.700192 > Cell volume : (A**3) = 770.220906 771.385506 3658,3670c3658,3670 < Kinetic energy (eV) = 1.367019 1.364087 < Potential energy (eV) = -1537.261200 -1540.359059 < Total energy (eV) = -1535.894180 -1538.994972 < Temperature (K) = 302.163537 301.515317 < C/S temperature (K) = 0.600090 0.851155 < Pressure (GPa) = 0.487326 0.004422 < Cell parameter : a (A) = 9.334474 9.215667 < Cell parameter : b (A) = 9.048089 9.194552 < Cell parameter : c (A) = 9.189354 9.210504 < Cell angle : alpha (o) = 96.138651 94.154120 < Cell angle : beta (o) = 93.977323 95.430839 < Cell angle : gamma (o) = 93.808126 94.670087 < Cell volume : (A**3) = 767.680568 771.256690 --- > Kinetic energy (eV) = 1.367023 1.364088 > Potential energy (eV) = -1537.258205 -1540.358333 > Total energy (eV) = -1535.891183 -1538.994245 > Temperature (K) = 302.164227 301.515649 > C/S temperature (K) = 0.600288 0.851115 > Pressure (GPa) = 0.488873 0.004437 > Cell parameter : a (A) = 9.334645 9.215632 > Cell parameter : b (A) = 9.047913 9.194589 > Cell parameter : c (A) = 9.189336 9.210524 > Cell angle : alpha (o) = 96.135233 94.153651 > Cell angle : beta (o) = 93.981664 95.432085 > Cell angle : gamma (o) = 93.806474 94.669374 > Cell volume : (A**3) = 767.680471 771.257746 3673,3685c3673,3685 < Kinetic energy (eV) = 1.340738 1.363309 < Potential energy (eV) = -1536.596090 -1540.233627 < Total energy (eV) = -1535.255353 -1538.870318 < Temperature (K) = 296.354274 301.343283 < C/S temperature (K) = 0.548999 0.841083 < Pressure (GPa) = 0.316093 0.014805 < Cell parameter : a (A) = 9.428678 9.222767 < Cell parameter : b (A) = 8.979911 9.187397 < Cell parameter : c (A) = 9.178097 9.209424 < Cell angle : alpha (o) = 96.495191 94.232155 < Cell angle : beta (o) = 93.307670 95.360066 < Cell angle : gamma (o) = 93.708786 94.638044 < Cell volume : (A**3) = 768.834321 771.175944 --- > Kinetic energy (eV) = 1.340710 1.363309 > Potential energy (eV) = -1536.592628 -1540.232810 > Total energy (eV) = -1535.251918 -1538.869501 > Temperature (K) = 296.348217 301.343401 > C/S temperature (K) = 0.548867 0.841040 > Pressure (GPa) = 0.317223 0.014856 > Cell parameter : a (A) = 9.428870 9.222740 > Cell parameter : b (A) = 8.979694 9.187426 > Cell parameter : c (A) = 9.178125 9.209444 > Cell angle : alpha (o) = 96.491054 94.231565 > Cell angle : beta (o) = 93.312229 95.361423 > Cell angle : gamma (o) = 93.707600 94.637315 > Cell volume : (A**3) = 768.837345 771.177066 3688,3700c3688,3700 < Kinetic energy (eV) = 1.319011 1.361880 < Potential energy (eV) = -1537.426592 -1540.143077 < Total energy (eV) = -1536.107580 -1538.781198 < Temperature (K) = 291.551890 301.027431 < C/S temperature (K) = 0.543187 0.831473 < Pressure (GPa) = -0.485076 -0.001385 < Cell parameter : a (A) = 9.486226 9.231266 < Cell parameter : b (A) = 8.965974 9.180254 < Cell parameter : c (A) = 9.180433 9.208488 < Cell angle : alpha (o) = 96.822245 94.315707 < Cell angle : beta (o) = 92.935237 95.281846 < Cell angle : gamma (o) = 93.719702 94.608420 < Cell volume : (A**3) = 772.294926 771.212040 --- > Kinetic energy (eV) = 1.318980 1.361879 > Potential energy (eV) = -1537.424670 -1540.142225 > Total energy (eV) = -1536.105690 -1538.780346 > Temperature (K) = 291.544985 301.027323 > C/S temperature (K) = 0.543099 0.831429 > Pressure (GPa) = -0.486113 -0.001369 > Cell parameter : a (A) = 9.486426 9.231246 > Cell parameter : b (A) = 8.965777 9.180276 > Cell parameter : c (A) = 9.180563 9.208513 > Cell angle : alpha (o) = 96.817493 94.314982 > Cell angle : beta (o) = 92.940030 95.283314 > Cell angle : gamma (o) = 93.719178 94.607698 > Cell volume : (A**3) = 772.309755 771.213605 3703,3715c3703,3715 < Kinetic energy (eV) = 1.326674 1.360779 < Potential energy (eV) = -1539.200989 -1540.113637 < Total energy (eV) = -1537.874315 -1538.752858 < Temperature (K) = 293.245615 300.784250 < C/S temperature (K) = 0.662942 0.826207 < Pressure (GPa) = -0.665255 -0.022131 < Cell parameter : a (A) = 9.465808 9.238595 < Cell parameter : b (A) = 8.991251 9.174348 < Cell parameter : c (A) = 9.178711 9.207558 < Cell angle : alpha (o) = 97.232388 94.406853 < Cell angle : beta (o) = 92.855766 95.206031 < Cell angle : gamma (o) = 93.851749 94.584774 < Cell volume : (A**3) = 771.887714 771.233155 --- > Kinetic energy (eV) = 1.326669 1.360779 > Potential energy (eV) = -1539.201204 -1540.112818 > Total energy (eV) = -1537.874536 -1538.752039 > Temperature (K) = 293.244512 300.784110 > C/S temperature (K) = 0.662909 0.826163 > Pressure (GPa) = -0.667057 -0.022172 > Cell parameter : a (A) = 9.465941 9.238580 > Cell parameter : b (A) = 8.991068 9.174364 > Cell parameter : c (A) = 9.178926 9.207588 > Cell angle : alpha (o) = 97.227143 94.405987 > Cell angle : beta (o) = 92.860693 95.207607 > Cell angle : gamma (o) = 93.851883 94.584079 > Cell volume : (A**3) = 771.905997 771.235242 3718,3730c3718,3730 < Kinetic energy (eV) = 1.382351 1.361433 < Potential energy (eV) = -1540.153789 -1540.114854 < Total energy (eV) = -1538.771439 -1538.753421 < Temperature (K) = 305.552324 300.928737 < C/S temperature (K) = 0.689542 0.822065 < Pressure (GPa) = 0.331104 -0.011579 < Cell parameter : a (A) = 9.363533 9.242381 < Cell parameter : b (A) = 9.052193 9.170646 < Cell parameter : c (A) = 9.166482 9.206313 < Cell angle : alpha (o) = 97.728933 94.507522 < Cell angle : beta (o) = 92.897858 95.136086 < Cell angle : gamma (o) = 94.114810 94.570533 < Cell volume : (A**3) = 766.486666 771.089322 --- > Kinetic energy (eV) = 1.382388 1.361434 > Potential energy (eV) = -1540.154678 -1540.114086 > Total energy (eV) = -1538.772290 -1538.752653 > Temperature (K) = 305.560500 300.928850 > C/S temperature (K) = 0.689165 0.822012 > Pressure (GPa) = 0.331336 -0.011611 > Cell parameter : a (A) = 9.363523 9.242366 > Cell parameter : b (A) = 9.052000 9.170656 > Cell parameter : c (A) = 9.166708 9.206349 > Cell angle : alpha (o) = 97.723293 94.506511 > Cell angle : beta (o) = 92.902632 95.137759 > Cell angle : gamma (o) = 94.115565 94.569881 > Cell volume : (A**3) = 766.494307 771.091577 3733,3745c3733,3745 < Kinetic energy (eV) = 1.409167 1.362837 < Potential energy (eV) = -1539.097237 -1540.084924 < Total energy (eV) = -1537.688071 -1538.722087 < Temperature (K) = 311.479694 301.239059 < C/S temperature (K) = 0.675179 0.817745 < Pressure (GPa) = 1.135890 0.022132 < Cell parameter : a (A) = 9.225368 9.241881 < Cell parameter : b (A) = 9.169677 9.170618 < Cell parameter : c (A) = 9.168121 9.205190 < Cell angle : alpha (o) = 98.210476 94.616433 < Cell angle : beta (o) = 92.791995 95.067143 < Cell angle : gamma (o) = 94.457803 94.567217 < Cell volume : (A**3) = 763.886056 770.877461 --- > Kinetic energy (eV) = 1.409233 1.362839 > Potential energy (eV) = -1539.096052 -1540.084144 > Total energy (eV) = -1537.686819 -1538.721305 > Temperature (K) = 311.494377 301.239600 > C/S temperature (K) = 0.674795 0.817682 > Pressure (GPa) = 1.138235 0.022169 > Cell parameter : a (A) = 9.225237 9.241862 > Cell parameter : b (A) = 9.169526 9.170622 > Cell parameter : c (A) = 9.168313 9.205231 > Cell angle : alpha (o) = 98.204569 94.615278 > Cell angle : beta (o) = 92.796180 95.068889 > Cell angle : gamma (o) = 94.459245 94.566627 > Cell volume : (A**3) = 763.885296 770.879628 3748,3760c3748,3760 < Kinetic energy (eV) = 1.389084 1.363587 < Potential energy (eV) = -1536.264950 -1539.975782 < Total energy (eV) = -1534.875866 -1538.612195 < Temperature (K) = 307.040720 301.404821 < C/S temperature (K) = 0.632975 0.812466 < Pressure (GPa) = 0.499688 0.035602 < Cell parameter : a (A) = 9.097890 9.237767 < Cell parameter : b (A) = 9.342317 9.175523 < Cell parameter : c (A) = 9.208790 9.205293 < Cell angle : alpha (o) = 98.590114 94.729966 < Cell angle : beta (o) = 92.359967 94.989795 < Cell angle : gamma (o) = 94.722675 94.571659 < Cell volume : (A**3) = 770.160239 770.856969 --- > Kinetic energy (eV) = 1.389124 1.363590 > Potential energy (eV) = -1536.259094 -1539.974857 > Total energy (eV) = -1534.869971 -1538.611267 > Temperature (K) = 307.049424 301.405595 > C/S temperature (K) = 0.633702 0.812425 > Pressure (GPa) = 0.501233 0.035681 > Cell parameter : a (A) = 9.097735 9.237744 > Cell parameter : b (A) = 9.342323 9.175528 > Cell parameter : c (A) = 9.208966 9.205337 > Cell angle : alpha (o) = 98.584291 94.728678 > Cell angle : beta (o) = 92.363157 94.991583 > Cell angle : gamma (o) = 94.724864 94.571148 > Cell volume : (A**3) = 770.169472 770.859337 3763,3775c3763,3775 < Kinetic energy (eV) = 1.373200 1.363854 < Potential energy (eV) = -1532.627160 -1539.771653 < Total energy (eV) = -1531.253959 -1538.407799 < Temperature (K) = 303.529772 301.463847 < C/S temperature (K) = 0.559984 0.805453 < Pressure (GPa) = -0.740079 0.013596 < Cell parameter : a (A) = 8.987946 9.230827 < Cell parameter : b (A) = 9.513031 9.184899 < Cell parameter : c (A) = 9.280791 9.207390 < Cell angle : alpha (o) = 98.906705 94.845987 < Cell angle : beta (o) = 91.661835 94.897351 < Cell angle : gamma (o) = 94.788409 94.577680 < Cell volume : (A**3) = 780.518378 771.125342 --- > Kinetic energy (eV) = 1.373236 1.363858 > Potential energy (eV) = -1532.614327 -1539.770398 > Total energy (eV) = -1531.241092 -1538.406539 > Temperature (K) = 303.537570 301.464817 > C/S temperature (K) = 0.559871 0.805410 > Pressure (GPa) = -0.741020 0.013644 > Cell parameter : a (A) = 8.987837 9.230803 > Cell parameter : b (A) = 9.513260 9.184910 > Cell parameter : c (A) = 9.280988 9.207439 > Cell angle : alpha (o) = 98.901666 94.844594 > Cell angle : beta (o) = 91.663933 94.899148 > Cell angle : gamma (o) = 94.791193 94.577261 > Cell volume : (A**3) = 780.550509 771.128537 3778,3790c3778,3790 < Kinetic energy (eV) = 1.353743 1.363581 < Potential energy (eV) = -1530.148692 -1539.511573 < Total energy (eV) = -1528.794949 -1538.147993 < Temperature (K) = 299.228867 301.403442 < C/S temperature (K) = 0.486861 0.796842 < Pressure (GPa) = -1.284767 -0.021566 < Cell parameter : a (A) = 8.883207 9.221432 < Cell parameter : b (A) = 9.605905 9.196277 < Cell parameter : c (A) = 9.353595 9.211341 < Cell angle : alpha (o) = 99.277097 94.965747 < Cell angle : beta (o) = 90.926465 94.790030 < Cell angle : gamma (o) = 94.700982 94.581012 < Cell volume : (A**3) = 784.714043 771.492604 --- > Kinetic energy (eV) = 1.353762 1.363585 > Potential energy (eV) = -1530.129266 -1539.509827 > Total energy (eV) = -1528.775504 -1538.146241 > Temperature (K) = 299.233038 301.404499 > C/S temperature (K) = 0.486659 0.796795 > Pressure (GPa) = -1.287243 -0.021586 > Cell parameter : a (A) = 8.883121 9.221406 > Cell parameter : b (A) = 9.606294 9.196298 > Cell parameter : c (A) = 9.353826 9.211395 > Cell angle : alpha (o) = 99.273792 94.964302 > Cell angle : beta (o) = 90.927755 94.791813 > Cell angle : gamma (o) = 94.703943 94.580685 > Cell volume : (A**3) = 784.761012 771.496982 3793,3805c3793,3805 < Kinetic energy (eV) = 1.335278 1.362836 < Potential energy (eV) = -1530.396811 -1539.271711 < Total energy (eV) = -1529.061534 -1537.908875 < Temperature (K) = 295.147401 301.238810 < C/S temperature (K) = 0.463693 0.788075 < Pressure (GPa) = -0.736309 -0.040559 < Cell parameter : a (A) = 8.788470 9.210038 < Cell parameter : b (A) = 9.583230 9.206460 < Cell parameter : c (A) = 9.402948 9.216384 < Cell angle : alpha (o) = 99.722231 95.090917 < Cell angle : beta (o) = 90.369910 94.673711 < Cell angle : gamma (o) = 94.584203 94.581096 < Cell volume : (A**3) = 777.903192 771.661303 --- > Kinetic energy (eV) = 1.335264 1.362840 > Potential energy (eV) = -1530.374522 -1539.269424 > Total energy (eV) = -1529.039257 -1537.906584 > Temperature (K) = 295.144446 301.239760 > C/S temperature (K) = 0.462886 0.788008 > Pressure (GPa) = -0.738250 -0.040630 > Cell parameter : a (A) = 8.788324 9.210009 > Cell parameter : b (A) = 9.583631 9.206491 > Cell parameter : c (A) = 9.403203 9.216443 > Cell angle : alpha (o) = 99.721515 95.089492 > Cell angle : beta (o) = 90.370862 94.675472 > Cell angle : gamma (o) = 94.586636 94.580841 > Cell volume : (A**3) = 777.942504 771.666601 3808,3820c3808,3820 < Kinetic energy (eV) = 1.332176 1.362050 < Potential energy (eV) = -1533.038549 -1539.111886 < Total energy (eV) = -1531.706374 -1537.749837 < Temperature (K) = 294.461779 301.065039 < C/S temperature (K) = 0.541919 0.781763 < Pressure (GPa) = 0.426581 -0.029249 < Cell parameter : a (A) = 8.736697 9.197901 < Cell parameter : b (A) = 9.468117 9.213169 < Cell parameter : c (A) = 9.422371 9.221665 < Cell angle : alpha (o) = 100.045641 95.217961 < Cell angle : beta (o) = 90.055435 94.555294 < Cell angle : gamma (o) = 94.539258 94.580023 < Cell volume : (A**3) = 764.976037 771.489886 --- > Kinetic energy (eV) = 1.332134 1.362053 > Potential energy (eV) = -1533.017899 -1539.109128 > Total energy (eV) = -1531.685764 -1537.747076 > Temperature (K) = 294.452587 301.065730 > C/S temperature (K) = 0.541090 0.781677 > Pressure (GPa) = 0.426751 -0.029316 > Cell parameter : a (A) = 8.736429 9.197866 > Cell parameter : b (A) = 9.468401 9.213207 > Cell parameter : c (A) = 9.422641 9.221730 > Cell angle : alpha (o) = 100.047821 95.216629 > Cell angle : beta (o) = 90.056323 94.557033 > Cell angle : gamma (o) = 94.540270 94.579801 > Cell volume : (A**3) = 764.990991 771.495432 3823,3835c3823,3835 < Kinetic energy (eV) = 1.344518 1.361611 < Potential energy (eV) = -1536.409007 -1539.044314 < Total energy (eV) = -1535.064489 -1537.682703 < Temperature (K) = 297.189837 300.968159 < C/S temperature (K) = 0.631156 0.777998 < Pressure (GPa) = 1.230851 0.001903 < Cell parameter : a (A) = 8.772765 9.187273 < Cell parameter : b (A) = 9.321913 9.215888 < Cell parameter : c (A) = 9.412436 9.226435 < Cell angle : alpha (o) = 99.911140 95.335291 < Cell angle : beta (o) = 89.894036 94.438762 < Cell angle : gamma (o) = 94.665522 94.582161 < Cell volume : (A**3) = 755.681087 771.094666 --- > Kinetic energy (eV) = 1.344502 1.361614 > Potential energy (eV) = -1536.393637 -1539.041241 > Total energy (eV) = -1535.049135 -1537.679627 > Temperature (K) = 297.186275 300.968744 > C/S temperature (K) = 0.630587 0.777899 > Pressure (GPa) = 1.232801 0.001885 > Cell parameter : a (A) = 8.772394 9.187229 > Cell parameter : b (A) = 9.322053 9.215928 > Cell parameter : c (A) = 9.412717 9.226504 > Cell angle : alpha (o) = 99.915682 95.334105 > Cell angle : beta (o) = 89.894571 94.440471 > Cell angle : gamma (o) = 94.664441 94.581917 > Cell volume : (A**3) = 755.673649 771.099887 3838,3850c3838,3850 < Kinetic energy (eV) = 1.364643 1.361685 < Potential energy (eV) = -1538.542782 -1539.032082 < Total energy (eV) = -1537.178138 -1537.670397 < Temperature (K) = 301.638329 300.984505 < C/S temperature (K) = 0.662449 0.775180 < Pressure (GPa) = 0.967154 0.025444 < Cell parameter : a (A) = 8.920906 9.180776 < Cell parameter : b (A) = 9.198773 9.215470 < Cell parameter : c (A) = 9.370550 9.229950 < Cell angle : alpha (o) = 99.115542 95.427492 < Cell angle : beta (o) = 89.829910 94.326351 < Cell angle : gamma (o) = 95.067343 94.593995 < Cell volume : (A**3) = 756.234013 770.732211 --- > Kinetic energy (eV) = 1.364611 1.361687 > Potential energy (eV) = -1538.535817 -1539.028914 > Total energy (eV) = -1537.171206 -1537.667227 > Temperature (K) = 301.631107 300.984899 > C/S temperature (K) = 0.662265 0.775079 > Pressure (GPa) = 0.968662 0.025463 > Cell parameter : a (A) = 8.920536 9.180724 > Cell parameter : b (A) = 9.198831 9.215511 > Cell parameter : c (A) = 9.370800 9.230024 > Cell angle : alpha (o) = 99.121230 95.426474 > Cell angle : beta (o) = 89.829180 94.328000 > Cell angle : gamma (o) = 95.064274 94.593682 > Cell volume : (A**3) = 756.219320 770.736946 3853,3865c3853,3865 < Kinetic energy (eV) = 1.406309 1.362748 < Potential energy (eV) = -1537.678937 -1538.999864 < Total energy (eV) = -1536.272628 -1537.637116 < Temperature (K) = 310.848068 301.219352 < C/S temperature (K) = 0.513978 0.768961 < Pressure (GPa) = 0.036359 0.025430 < Cell parameter : a (A) = 9.155273 9.180169 < Cell parameter : b (A) = 9.112348 9.213015 < Cell parameter : c (A) = 9.299207 9.231599 < Cell angle : alpha (o) = 97.815704 95.484354 < Cell angle : beta (o) = 90.056424 94.224686 < Cell angle : gamma (o) = 95.726159 94.620951 < Cell volume : (A**3) = 764.670783 770.587892 --- > Kinetic energy (eV) = 1.406208 1.362747 > Potential energy (eV) = -1537.680249 -1538.996803 > Total energy (eV) = -1536.274041 -1537.634055 > Temperature (K) = 310.825694 301.219204 > C/S temperature (K) = 0.514019 0.768863 > Pressure (GPa) = 0.036348 0.025448 > Cell parameter : a (A) = 9.155025 9.180112 > Cell parameter : b (A) = 9.112411 9.213056 > Cell parameter : c (A) = 9.299325 9.231674 > Cell angle : alpha (o) = 97.821296 95.483494 > Cell angle : beta (o) = 90.053396 94.226224 > Cell angle : gamma (o) = 95.722137 94.620550 > Cell volume : (A**3) = 764.660759 770.592275 3868,3880c3868,3880 < Kinetic energy (eV) = 1.409462 1.363834 < Potential energy (eV) = -1533.784229 -1538.878570 < Total energy (eV) = -1532.374766 -1537.514736 < Temperature (K) = 311.545009 301.459483 < C/S temperature (K) = 0.403759 0.760468 < Pressure (GPa) = -0.575374 0.011166 < Cell parameter : a (A) = 9.401878 9.185325 < Cell parameter : b (A) = 9.040632 9.209006 < Cell parameter : c (A) = 9.222392 9.231385 < Cell angle : alpha (o) = 96.434159 95.506443 < Cell angle : beta (o) = 90.961459 94.148797 < Cell angle : gamma (o) = 96.394714 94.662201 < Cell volume : (A**3) = 773.769447 770.661881 --- > Kinetic energy (eV) = 1.409487 1.363834 > Potential energy (eV) = -1533.789775 -1538.875709 > Total energy (eV) = -1532.380287 -1537.511875 > Temperature (K) = 311.550599 301.459469 > C/S temperature (K) = 0.404295 0.760385 > Pressure (GPa) = -0.575910 0.011171 > Cell parameter : a (A) = 9.401820 9.185268 > Cell parameter : b (A) = 9.040749 9.209049 > Cell parameter : c (A) = 9.222277 9.231455 > Cell angle : alpha (o) = 96.439144 95.505718 > Cell angle : beta (o) = 90.955828 94.150168 > Cell angle : gamma (o) = 96.391200 94.661728 > Cell volume : (A**3) = 773.764933 770.666058 3883,3895c3883,3895 < Kinetic energy (eV) = 1.383335 1.364277 < Potential energy (eV) = -1528.632597 -1538.645707 < Total energy (eV) = -1527.249261 -1537.281430 < Temperature (K) = 305.769967 301.557449 < C/S temperature (K) = 0.283328 0.749623 < Pressure (GPa) = -0.492494 -0.000345 < Cell parameter : a (A) = 9.579168 9.194276 < Cell parameter : b (A) = 8.962903 9.203413 < Cell parameter : c (A) = 9.183369 9.230293 < Cell angle : alpha (o) = 95.310231 95.501983 < Cell angle : beta (o) = 92.768973 94.117438 < Cell angle : gamma (o) = 96.706754 94.708668 < Cell volume : (A**3) = 778.307133 770.835637 --- > Kinetic energy (eV) = 1.383319 1.364277 > Potential energy (eV) = -1528.640717 -1538.643095 > Total energy (eV) = -1527.257398 -1537.278818 > Temperature (K) = 305.766410 301.557354 > C/S temperature (K) = 0.283524 0.749547 > Pressure (GPa) = -0.492583 -0.000342 > Cell parameter : a (A) = 9.579288 9.194223 > Cell parameter : b (A) = 8.963069 9.203459 > Cell parameter : c (A) = 9.183016 9.230354 > Cell angle : alpha (o) = 95.314987 95.501383 > Cell angle : beta (o) = 92.761518 94.118608 > Cell angle : gamma (o) = 96.704874 94.708163 > Cell volume : (A**3) = 778.304184 770.839652 3898,3910c3898,3910 < Kinetic energy (eV) = 1.358010 1.364138 < Potential energy (eV) = -1524.683417 -1538.335434 < Total energy (eV) = -1523.325407 -1536.971296 < Temperature (K) = 300.172123 301.526664 < C/S temperature (K) = 0.257551 0.738689 < Pressure (GPa) = -0.289398 -0.006768 < Cell parameter : a (A) = 9.642660 9.204240 < Cell parameter : b (A) = 8.886173 9.196363 < Cell parameter : c (A) = 9.217609 9.230011 < Cell angle : alpha (o) = 94.506446 95.479860 < Cell angle : beta (o) = 95.293049 94.143562 < Cell angle : gamma (o) = 96.375525 94.745710 < Cell volume : (A**3) = 778.437163 771.004560 --- > Kinetic energy (eV) = 1.357957 1.364137 > Potential energy (eV) = -1524.695386 -1538.333146 > Total energy (eV) = -1523.337428 -1536.969010 > Temperature (K) = 300.160475 301.526312 > C/S temperature (K) = 0.257362 0.738610 > Pressure (GPa) = -0.288933 -0.006755 > Cell parameter : a (A) = 9.642878 9.204194 > Cell parameter : b (A) = 8.886346 9.196412 > Cell parameter : c (A) = 9.217140 9.230061 > Cell angle : alpha (o) = 94.511625 95.479389 > Cell angle : beta (o) = 95.285054 94.144529 > Cell angle : gamma (o) = 96.375573 94.745216 > Cell volume : (A**3) = 778.435105 771.008440 3913,3925c3913,3925 < Kinetic energy (eV) = 1.345707 1.363737 < Potential energy (eV) = -1523.150862 -1538.005335 < Total energy (eV) = -1521.805155 -1536.641597 < Temperature (K) = 297.452778 301.438101 < C/S temperature (K) = 0.339138 0.730003 < Pressure (GPa) = -0.325588 -0.013722 < Cell parameter : a (A) = 9.590997 9.212648 < Cell parameter : b (A) = 8.834432 9.188495 < Cell parameter : c (A) = 9.315619 9.231872 < Cell angle : alpha (o) = 93.880699 95.445096 < Cell angle : beta (o) = 98.000226 94.227403 < Cell angle : gamma (o) = 95.297317 94.757701 < Cell volume : (A**3) = 775.701514 771.106668 --- > Kinetic energy (eV) = 1.345669 1.363735 > Potential energy (eV) = -1523.167848 -1538.003466 > Total energy (eV) = -1521.822179 -1536.639731 > Temperature (K) = 297.444248 301.437571 > C/S temperature (K) = 0.338872 0.729920 > Pressure (GPa) = -0.325315 -0.013704 > Cell parameter : a (A) = 9.591200 9.212607 > Cell parameter : b (A) = 8.834559 9.188545 > Cell parameter : c (A) = 9.315239 9.231913 > Cell angle : alpha (o) = 93.886633 95.444764 > Cell angle : beta (o) = 97.992676 94.228185 > Cell angle : gamma (o) = 95.298723 94.757249 > Cell volume : (A**3) = 775.703961 771.110516 3928,3940c3928,3940 < Kinetic energy (eV) = 1.359311 1.363643 < Potential energy (eV) = -1523.242834 -1537.691239 < Total energy (eV) = -1521.883523 -1536.327596 < Temperature (K) = 300.459643 301.417283 < C/S temperature (K) = 0.466505 0.724396 < Pressure (GPa) = -0.146189 -0.016637 < Cell parameter : a (A) = 9.451916 9.217739 < Cell parameter : b (A) = 8.836456 9.181005 < Cell parameter : c (A) = 9.410997 9.235684 < Cell angle : alpha (o) = 93.177935 95.396859 < Cell angle : beta (o) = 100.223708 94.354984 < Cell angle : gamma (o) = 93.635268 94.733819 < Cell volume : (A**3) = 770.201532 771.087409 --- > Kinetic energy (eV) = 1.359295 1.363641 > Potential energy (eV) = -1523.263387 -1537.689847 > Total energy (eV) = -1521.904092 -1536.326207 > Temperature (K) = 300.456215 301.416692 > C/S temperature (K) = 0.466447 0.724314 > Pressure (GPa) = -0.146494 -0.016625 > Cell parameter : a (A) = 9.451999 9.217700 > Cell parameter : b (A) = 8.836482 9.181055 > Cell parameter : c (A) = 9.410884 9.235720 > Cell angle : alpha (o) = 93.184406 95.396671 > Cell angle : beta (o) = 100.216810 94.355602 > Cell angle : gamma (o) = 93.637082 94.733416 > Cell volume : (A**3) = 770.210593 771.091369 3943,3955c3943,3955 < Kinetic energy (eV) = 1.401882 1.364440 < Potential energy (eV) = -1523.225807 -1537.389876 < Total energy (eV) = -1521.823924 -1536.025436 < Temperature (K) = 309.869601 301.593373 < C/S temperature (K) = 0.566037 0.721097 < Pressure (GPa) = 0.575536 -0.004434 < Cell parameter : a (A) = 9.277455 9.218983 < Cell parameter : b (A) = 8.929904 9.175774 < Cell parameter : c (A) = 9.422471 9.239575 < Cell angle : alpha (o) = 92.173389 95.329703 < Cell angle : beta (o) = 101.454321 94.502887 < Cell angle : gamma (o) = 91.869954 94.674156 < Cell volume : (A**3) = 763.880644 770.937268 --- > Kinetic energy (eV) = 1.401835 1.364436 > Potential energy (eV) = -1523.248922 -1537.388995 > Total energy (eV) = -1521.847087 -1536.024558 > Temperature (K) = 309.859072 301.592574 > C/S temperature (K) = 0.566060 0.721017 > Pressure (GPa) = 0.574776 -0.004438 > Cell parameter : a (A) = 9.277365 9.218943 > Cell parameter : b (A) = 8.929789 9.175820 > Cell parameter : c (A) = 9.422673 9.239615 > Cell angle : alpha (o) = 92.179566 95.329648 > Cell angle : beta (o) = 101.447443 94.503349 > Cell angle : gamma (o) = 91.871658 94.673796 > Cell volume : (A**3) = 763.893655 770.941416 3958,3970c3958,3970 < Kinetic energy (eV) = 1.439839 1.365979 < Potential energy (eV) = -1520.857561 -1537.052482 < Total energy (eV) = -1519.417722 -1535.686503 < Temperature (K) = 318.259331 301.933494 < C/S temperature (K) = 0.530997 0.717218 < Pressure (GPa) = 1.286022 0.021894 < Cell parameter : a (A) = 9.132389 9.217216 < Cell parameter : b (A) = 9.149701 9.175242 < Cell parameter : c (A) = 9.319776 9.241212 < Cell angle : alpha (o) = 90.945008 95.240219 < Cell angle : beta (o) = 101.607133 94.647871 < Cell angle : gamma (o) = 90.611975 94.591254 < Cell volume : (A**3) = 762.640787 770.767952 --- > Kinetic energy (eV) = 1.439726 1.365973 > Potential energy (eV) = -1520.887815 -1537.052236 > Total energy (eV) = -1519.448089 -1535.686263 > Temperature (K) = 318.234423 301.932204 > C/S temperature (K) = 0.531317 0.717146 > Pressure (GPa) = 1.284731 0.021864 > Cell parameter : a (A) = 9.132137 9.217172 > Cell parameter : b (A) = 9.149423 9.175281 > Cell parameter : c (A) = 9.320199 9.241260 > Cell angle : alpha (o) = 90.949782 95.240263 > Cell angle : beta (o) = 101.599278 94.648164 > Cell angle : gamma (o) = 90.613922 94.590941 > Cell volume : (A**3) = 762.651125 770.772227 3973,3985c3973,3985 < Kinetic energy (eV) = 1.444864 1.367556 < Potential energy (eV) = -1514.395677 -1536.599346 < Total energy (eV) = -1512.950813 -1535.231789 < Temperature (K) = 319.370142 302.282227 < C/S temperature (K) = 0.509548 0.713064 < Pressure (GPa) = 1.199540 0.045183 < Cell parameter : a (A) = 9.064672 9.214165 < Cell parameter : b (A) = 9.486167 9.181460 < Cell parameter : c (A) = 9.148998 9.239368 < Cell angle : alpha (o) = 89.983701 95.135089 < Cell angle : beta (o) = 101.031039 94.775535 < Cell angle : gamma (o) = 90.238571 94.504200 < Cell volume : (A**3) = 772.170790 770.796009 --- > Kinetic energy (eV) = 1.444723 1.367548 > Potential energy (eV) = -1514.441648 -1536.600024 > Total energy (eV) = -1512.996925 -1535.232476 > Temperature (K) = 319.339098 302.280342 > C/S temperature (K) = 0.509307 0.712989 > Pressure (GPa) = 1.198211 0.045127 > Cell parameter : a (A) = 9.064308 9.214114 > Cell parameter : b (A) = 9.485719 9.181490 > Cell parameter : c (A) = 9.149472 9.239424 > Cell angle : alpha (o) = 89.986456 95.135187 > Cell angle : beta (o) = 101.021713 94.775635 > Cell angle : gamma (o) = 90.241628 94.503955 > Cell volume : (A**3) = 772.167543 770.800133 3988,4000c3988,4000 < Kinetic energy (eV) = 1.378808 1.367777 < Potential energy (eV) = -1507.844758 -1536.035530 < Total energy (eV) = -1506.465950 -1534.667753 < Temperature (K) = 304.769199 302.330992 < C/S temperature (K) = 0.536027 0.709593 < Pressure (GPa) = -0.230788 0.038677 < Cell parameter : a (A) = 9.080244 9.211539 < Cell parameter : b (A) = 9.847227 9.194514 < Cell parameter : c (A) = 8.996125 9.234598 < Cell angle : alpha (o) = 89.858924 95.031635 < Cell angle : beta (o) = 100.149177 94.880900 < Cell angle : gamma (o) = 90.737741 94.430348 < Cell volume : (A**3) = 791.738001 771.206637 --- > Kinetic energy (eV) = 1.378757 1.367768 > Potential energy (eV) = -1507.904229 -1536.037362 > Total energy (eV) = -1506.525472 -1534.669594 > Temperature (K) = 304.758028 302.328924 > C/S temperature (K) = 0.535226 0.709503 > Pressure (GPa) = -0.230601 0.038629 > Cell parameter : a (A) = 9.079821 9.211481 > Cell parameter : b (A) = 9.846637 9.194532 > Cell parameter : c (A) = 8.996488 9.234661 > Cell angle : alpha (o) = 89.860212 95.031756 > Cell angle : beta (o) = 100.139109 94.880801 > Cell angle : gamma (o) = 90.742530 94.430202 > Cell volume : (A**3) = 791.709634 771.210123 4003,4015c4003,4015 < Kinetic energy (eV) = 1.252019 1.365551 < Potential energy (eV) = -1511.040158 -1535.554850 < Total energy (eV) = -1509.788139 -1534.189299 < Temperature (K) = 276.743997 301.838934 < C/S temperature (K) = 0.400273 0.703644 < Pressure (GPa) = -2.548770 -0.011877 < Cell parameter : a (A) = 9.129851 9.209968 < Cell parameter : b (A) = 10.067512 9.211303 < Cell parameter : c (A) = 8.918024 9.228510 < Cell angle : alpha (o) = 90.786399 94.949996 < Cell angle : beta (o) = 99.154585 94.963087 < Cell angle : gamma (o) = 91.836081 94.380458 < Cell volume : (A**3) = 808.695668 771.927579 --- > Kinetic energy (eV) = 1.252139 1.365544 > Potential energy (eV) = -1511.090386 -1535.557612 > Total energy (eV) = -1509.838247 -1534.192068 > Temperature (K) = 276.770467 301.837415 > C/S temperature (K) = 0.399883 0.703549 > Pressure (GPa) = -2.546051 -0.011870 > Cell parameter : a (A) = 9.129419 9.209903 > Cell parameter : b (A) = 10.066913 9.211309 > Cell parameter : c (A) = 8.918218 9.228575 > Cell angle : alpha (o) = 90.787812 94.950141 > Cell angle : beta (o) = 99.145599 94.962816 > Cell angle : gamma (o) = 91.842339 94.380435 > Cell volume : (A**3) = 808.644019 771.930006 4018,4030c4018,4030 < Kinetic energy (eV) = 1.185034 1.362145 < Potential energy (eV) = -1524.449594 -1535.345317 < Total energy (eV) = -1523.264560 -1533.983172 < Temperature (K) = 261.937882 301.086084 < C/S temperature (K) = 0.368876 0.697328 < Pressure (GPa) = -3.466330 -0.077156 < Cell parameter : a (A) = 9.122929 9.208326 < Cell parameter : b (A) = 9.999059 9.226166 < Cell parameter : c (A) = 8.906458 9.222434 < Cell angle : alpha (o) = 92.617549 94.905987 < Cell angle : beta (o) = 98.178643 95.023757 < Cell angle : gamma (o) = 93.123074 94.356734 < Cell volume : (A**3) = 801.821978 772.491625 --- > Kinetic energy (eV) = 1.185247 1.362142 > Potential energy (eV) = -1524.473380 -1535.348476 > Total energy (eV) = -1523.288133 -1533.986333 > Temperature (K) = 261.984984 301.085482 > C/S temperature (K) = 0.369023 0.697237 > Pressure (GPa) = -3.461785 -0.077063 > Cell parameter : a (A) = 9.122572 9.208255 > Cell parameter : b (A) = 9.998662 9.226164 > Cell parameter : c (A) = 8.906588 9.222500 > Cell angle : alpha (o) = 92.620332 94.906183 > Cell angle : beta (o) = 98.172348 95.023373 > Cell angle : gamma (o) = 93.129202 94.356827 > Cell volume : (A**3) = 801.776007 772.493138 4033,4045c4033,4045 < Kinetic energy (eV) = 1.300464 1.361003 < Potential energy (eV) = -1535.274054 -1535.343997 < Total energy (eV) = -1533.973590 -1533.982994 < Temperature (K) = 287.452308 300.833607 < C/S temperature (K) = 0.240462 0.688868 < Pressure (GPa) = 0.237538 -0.074858 < Cell parameter : a (A) = 9.021946 9.204874 < Cell parameter : b (A) = 9.641841 9.233864 < Cell parameter : c (A) = 8.943117 9.217261 < Cell angle : alpha (o) = 94.881447 94.905533 < Cell angle : beta (o) = 97.360838 95.067037 < Cell angle : gamma (o) = 94.057518 94.351193 < Cell volume : (A**3) = 766.106560 772.373383 --- > Kinetic energy (eV) = 1.300494 1.361001 > Potential energy (eV) = -1535.279877 -1535.347205 > Total energy (eV) = -1533.979383 -1533.986205 > Temperature (K) = 287.458776 300.833136 > C/S temperature (K) = 0.240415 0.688778 > Pressure (GPa) = 0.238077 -0.074748 > Cell parameter : a (A) = 9.021758 9.204802 > Cell parameter : b (A) = 9.641801 9.233861 > Cell parameter : c (A) = 8.943376 9.217331 > Cell angle : alpha (o) = 94.885405 94.905798 > Cell angle : beta (o) = 97.357448 95.066597 > Cell angle : gamma (o) = 94.061008 94.351349 > Cell volume : (A**3) = 766.106680 772.374870 4048,4060c4048,4060 < Kinetic energy (eV) = 1.516371 1.363828 < Potential energy (eV) = -1533.817334 -1535.316240 < Total energy (eV) = -1532.300963 -1533.952412 < Temperature (K) = 335.175906 301.458012 < C/S temperature (K) = 0.402654 0.683664 < Pressure (GPa) = 6.419553 0.040199 < Cell parameter : a (A) = 8.954229 9.200317 < Cell parameter : b (A) = 9.201613 9.233277 < Cell parameter : c (A) = 9.086877 9.214890 < Cell angle : alpha (o) = 96.743447 94.938949 < Cell angle : beta (o) = 96.503751 95.093159 < Cell angle : gamma (o) = 94.239539 94.349163 < Cell volume : (A**3) = 735.841401 771.709165 --- > Kinetic energy (eV) = 1.516289 1.363824 > Potential energy (eV) = -1533.827121 -1535.319567 > Total energy (eV) = -1532.310832 -1533.955743 > Temperature (K) = 335.157875 301.457222 > C/S temperature (K) = 0.402306 0.683569 > Pressure (GPa) = 6.410301 0.040148 > Cell parameter : a (A) = 8.954161 9.200244 > Cell parameter : b (A) = 9.201883 9.233280 > Cell parameter : c (A) = 9.087260 9.214966 > Cell angle : alpha (o) = 96.747591 94.939285 > Cell angle : beta (o) = 96.502423 95.092703 > Cell angle : gamma (o) = 94.238899 94.349304 > Cell volume : (A**3) = 735.884456 771.711408 4063,4075c4063,4075 < Kinetic energy (eV) = 1.405240 1.364567 < Potential energy (eV) = -1526.257156 -1535.154470 < Total energy (eV) = -1524.851916 -1533.789903 < Temperature (K) = 310.611775 301.621472 < C/S temperature (K) = 0.719264 0.684299 < Pressure (GPa) = 5.241600 0.132163 < Cell parameter : a (A) = 9.105396 9.198622 < Cell parameter : b (A) = 8.942059 9.228077 < Cell parameter : c (A) = 9.400610 9.218207 < Cell angle : alpha (o) = 97.436302 94.983545 < Cell angle : beta (o) = 95.189037 95.094871 < Cell angle : gamma (o) = 93.930278 94.341683 < Cell volume : (A**3) = 753.359181 771.381487 --- > Kinetic energy (eV) = 1.405173 1.364562 > Potential energy (eV) = -1526.280981 -1535.158164 > Total energy (eV) = -1524.875808 -1533.793602 > Temperature (K) = 310.596837 301.620430 > C/S temperature (K) = 0.718143 0.684186 > Pressure (GPa) = 5.232629 0.131955 > Cell parameter : a (A) = 9.105214 9.198548 > Cell parameter : b (A) = 8.942371 9.228085 > Cell parameter : c (A) = 9.400753 9.218284 > Cell angle : alpha (o) = 97.439787 94.983937 > Cell angle : beta (o) = 95.188728 95.094418 > Cell angle : gamma (o) = 93.926424 94.341753 > Cell volume : (A**3) = 753.380072 771.384063 4078,4090c4078,4090 < Kinetic energy (eV) = 1.334161 1.364034 < Potential energy (eV) = -1519.265558 -1534.875717 < Total energy (eV) = -1517.931397 -1533.511684 < Temperature (K) = 294.900522 301.503561 < C/S temperature (K) = 0.907729 0.688219 < Pressure (GPa) = -1.998392 0.085198 < Cell parameter : a (A) = 9.454316 9.203108 < Cell parameter : b (A) = 8.912731 9.222545 < Cell parameter : c (A) = 9.764547 9.227792 < Cell angle : alpha (o) = 96.766585 95.014826 < Cell angle : beta (o) = 93.432188 95.065701 < Cell angle : gamma (o) = 93.755084 94.331392 < Cell volume : (A**3) = 813.413659 772.118893 --- > Kinetic energy (eV) = 1.334192 1.364030 > Potential energy (eV) = -1519.300111 -1534.879953 > Total energy (eV) = -1517.965918 -1533.515923 > Temperature (K) = 294.907512 301.502659 > C/S temperature (K) = 0.906246 0.688082 > Pressure (GPa) = -1.996743 0.085052 > Cell parameter : a (A) = 9.453825 9.203026 > Cell parameter : b (A) = 8.912814 9.222554 > Cell parameter : c (A) = 9.764072 9.227859 > Cell angle : alpha (o) = 96.769527 95.015263 > Cell angle : beta (o) = 93.432449 95.065260 > Cell angle : gamma (o) = 93.750576 94.331381 > Cell volume : (A**3) = 813.338677 772.120109 4093,4105c4093,4105 < Kinetic energy (eV) = 1.307318 1.363056 < Potential energy (eV) = -1517.158539 -1534.570249 < Total energy (eV) = -1515.851221 -1533.207193 < Temperature (K) = 288.967191 301.287416 < C/S temperature (K) = 0.718832 0.688747 < Pressure (GPa) = -6.615998 -0.034765 < Cell parameter : a (A) = 9.749842 9.212534 < Cell parameter : b (A) = 8.954798 9.217928 < Cell parameter : c (A) = 9.910585 9.239564 < Cell angle : alpha (o) = 95.205016 95.018105 < Cell angle : beta (o) = 91.837342 95.010040 < Cell angle : gamma (o) = 94.138908 94.328073 < Cell volume : (A**3) = 858.807149 773.613518 --- > Kinetic energy (eV) = 1.307386 1.363053 > Potential energy (eV) = -1517.194798 -1534.575036 > Total energy (eV) = -1515.887412 -1533.211983 > Temperature (K) = 288.982276 301.286790 > C/S temperature (K) = 0.717781 0.688594 > Pressure (GPa) = -6.606766 -0.034734 > Cell parameter : a (A) = 9.749164 9.212442 > Cell parameter : b (A) = 8.954627 9.217935 > Cell parameter : c (A) = 9.909602 9.239613 > Cell angle : alpha (o) = 95.208524 95.018595 > Cell angle : beta (o) = 91.838536 95.009627 > Cell angle : gamma (o) = 94.136117 94.328015 > Cell volume : (A**3) = 858.643414 773.611890 4108,4120c4108,4120 < Kinetic energy (eV) = 1.292943 1.361867 < Potential energy (eV) = -1523.312184 -1534.379434 < Total energy (eV) = -1522.019241 -1533.017567 < Temperature (K) = 285.789802 301.024745 < C/S temperature (K) = 0.429016 0.684345 < Pressure (GPa) = -5.036038 -0.120369 < Cell parameter : a (A) = 9.759265 9.221801 < Cell parameter : b (A) = 8.915028 9.212794 < Cell parameter : c (A) = 9.697683 9.247329 < Cell angle : alpha (o) = 93.663225 94.995141 < Cell angle : beta (o) = 91.266856 94.946596 < Cell angle : gamma (o) = 95.139893 94.341833 < Cell volume : (A**3) = 838.299817 774.709896 --- > Kinetic energy (eV) = 1.293017 1.361866 > Potential energy (eV) = -1523.333069 -1534.384494 > Total energy (eV) = -1522.040052 -1533.022628 > Temperature (K) = 285.806158 301.024407 > C/S temperature (K) = 0.428659 0.684189 > Pressure (GPa) = -5.026473 -0.120174 > Cell parameter : a (A) = 9.758833 9.221703 > Cell parameter : b (A) = 8.914835 9.212797 > Cell parameter : c (A) = 9.696804 9.247362 > Cell angle : alpha (o) = 93.668272 94.995708 > Cell angle : beta (o) = 91.269297 94.946232 > Cell angle : gamma (o) = 95.139653 94.341771 > Cell volume : (A**3) = 838.162963 774.705976 4123,4135c4123,4135 < Kinetic energy (eV) = 1.297924 1.360802 < Potential energy (eV) = -1531.225160 -1534.326863 < Total energy (eV) = -1529.927236 -1532.966061 < Temperature (K) = 286.890752 300.789178 < C/S temperature (K) = 0.508935 0.681421 < Pressure (GPa) = 2.121021 -0.093124 < Cell parameter : a (A) = 9.515536 9.226696 < Cell parameter : b (A) = 8.802170 9.205951 < Cell parameter : c (A) = 9.300415 9.248214 < Cell angle : alpha (o) = 92.932890 94.960771 < Cell angle : beta (o) = 92.234468 94.901394 < Cell angle : gamma (o) = 96.406023 94.376236 < Cell volume : (A**3) = 772.315961 774.669997 --- > Kinetic energy (eV) = 1.298048 1.360802 > Potential energy (eV) = -1531.230946 -1534.331935 > Total energy (eV) = -1529.932898 -1532.971133 > Temperature (K) = 286.918177 300.789303 > C/S temperature (K) = 0.508994 0.681269 > Pressure (GPa) = 2.118951 -0.092933 > Cell parameter : a (A) = 9.515673 9.226603 > Cell parameter : b (A) = 8.802187 9.205954 > Cell parameter : c (A) = 9.300199 9.248243 > Cell angle : alpha (o) = 92.939252 94.961434 > Cell angle : beta (o) = 92.237350 94.901084 > Cell angle : gamma (o) = 96.407300 94.376197 > Cell volume : (A**3) = 772.302120 774.665912 4138,4150c4138,4150 < Kinetic energy (eV) = 1.381192 1.361136 < Potential energy (eV) = -1535.098066 -1534.339506 < Total energy (eV) = -1533.716874 -1532.978370 < Temperature (K) = 305.296169 300.863063 < C/S temperature (K) = 0.526597 0.678883 < Pressure (GPa) = 7.757511 0.029947 < Cell parameter : a (A) = 9.277467 9.227529 < Cell parameter : b (A) = 8.775909 9.198901 < Cell parameter : c (A) = 9.056250 9.245067 < Cell angle : alpha (o) = 93.166488 94.931356 < Cell angle : beta (o) = 94.350223 94.892358 < Cell angle : gamma (o) = 97.342344 94.424861 < Cell volume : (A**3) = 727.617310 773.898642 --- > Kinetic energy (eV) = 1.380979 1.361133 > Potential energy (eV) = -1535.105468 -1534.344616 > Total energy (eV) = -1533.724488 -1532.983483 > Temperature (K) = 305.249239 300.862417 > C/S temperature (K) = 0.526963 0.678739 > Pressure (GPa) = 7.740971 0.029888 > Cell parameter : a (A) = 9.277961 9.227445 > Cell parameter : b (A) = 8.776042 9.198906 > Cell parameter : c (A) = 9.056664 9.245102 > Cell angle : alpha (o) = 93.172812 94.932112 > Cell angle : beta (o) = 94.351748 94.892078 > Cell angle : gamma (o) = 97.343074 94.424834 > Cell volume : (A**3) = 727.692119 773.895849 4153,4165c4153,4165 < Kinetic energy (eV) = 1.355767 1.361049 < Potential energy (eV) = -1537.738785 -1534.394333 < Total energy (eV) = -1536.383019 -1533.033283 < Temperature (K) = 299.676279 300.843922 < C/S temperature (K) = 0.523034 0.676369 < Pressure (GPa) = 3.900906 0.091906 < Cell parameter : a (A) = 9.223394 9.227462 < Cell parameter : b (A) = 8.959350 9.195037 < Cell parameter : c (A) = 9.118794 9.243030 < Cell angle : alpha (o) = 93.860001 94.914076 < Cell angle : beta (o) = 96.516598 94.918556 < Cell angle : gamma (o) = 97.554617 94.475341 < Cell volume : (A**3) = 739.578273 773.345087 --- > Kinetic energy (eV) = 1.355781 1.361047 > Potential energy (eV) = -1537.744856 -1534.399459 > Total energy (eV) = -1536.389075 -1533.038412 > Temperature (K) = 299.679399 300.843336 > C/S temperature (K) = 0.523275 0.676232 > Pressure (GPa) = 3.892225 0.091709 > Cell parameter : a (A) = 9.223672 9.227384 > Cell parameter : b (A) = 8.959213 9.195040 > Cell parameter : c (A) = 9.119321 9.243073 > Cell angle : alpha (o) = 93.864784 94.914897 > Cell angle : beta (o) = 96.515359 94.918260 > Cell angle : gamma (o) = 97.553253 94.475292 > Cell volume : (A**3) = 739.631345 773.343196 4168,4180c4168,4180 < Kinetic energy (eV) = 1.385147 1.361432 < Potential energy (eV) = -1537.395455 -1534.441970 < Total energy (eV) = -1536.010308 -1533.080538 < Temperature (K) = 306.170327 300.928468 < C/S temperature (K) = 0.518474 0.673863 < Pressure (GPa) = -3.331761 0.032615 < Cell parameter : a (A) = 9.261025 9.227995 < Cell parameter : b (A) = 9.260157 9.196071 < Cell parameter : c (A) = 9.317719 9.244216 < Cell angle : alpha (o) = 94.301739 94.904356 < Cell angle : beta (o) = 97.791964 94.964165 < Cell angle : gamma (o) = 97.008482 94.515549 < Cell volume : (A**3) = 782.367754 773.488304 --- > Kinetic energy (eV) = 1.385249 1.361431 > Potential energy (eV) = -1537.401805 -1534.447115 > Total energy (eV) = -1536.016556 -1533.085684 > Temperature (K) = 306.192872 300.928249 > C/S temperature (K) = 0.518717 0.673731 > Pressure (GPa) = -3.324390 0.032559 > Cell parameter : a (A) = 9.260808 9.227914 > Cell parameter : b (A) = 9.259610 9.196065 > Cell parameter : c (A) = 9.317950 9.244262 > Cell angle : alpha (o) = 94.304311 94.905206 > Cell angle : beta (o) = 97.787729 94.963807 > Cell angle : gamma (o) = 97.005558 94.515455 > Cell volume : (A**3) = 782.333274 773.485896 4183,4195c4183,4195 < Kinetic energy (eV) = 1.384611 1.361794 < Potential energy (eV) = -1535.632714 -1534.460575 < Total energy (eV) = -1534.248102 -1533.098781 < Temperature (K) = 306.052048 301.008524 < C/S temperature (K) = 0.488968 0.670974 < Pressure (GPa) = -5.222666 -0.050205 < Cell parameter : a (A) = 9.191695 9.227428 < Cell parameter : b (A) = 9.457966 9.200163 < Cell parameter : c (A) = 9.374358 9.246249 < Cell angle : alpha (o) = 94.086602 94.891579 < Cell angle : beta (o) = 97.856390 95.009356 < Cell angle : gamma (o) = 95.926547 94.537596 < Cell volume : (A**3) = 799.972767 773.902124 --- > Kinetic energy (eV) = 1.384673 1.361794 > Potential energy (eV) = -1535.637597 -1534.465716 > Total energy (eV) = -1534.252924 -1533.103922 > Temperature (K) = 306.065617 301.008520 > C/S temperature (K) = 0.489048 0.670846 > Pressure (GPa) = -5.211128 -0.050078 > Cell parameter : a (A) = 9.191282 9.227342 > Cell parameter : b (A) = 9.457424 9.200149 > Cell parameter : c (A) = 9.374366 9.246295 > Cell angle : alpha (o) = 94.087616 94.892431 > Cell angle : beta (o) = 97.850178 95.008907 > Cell angle : gamma (o) = 95.924486 94.537471 > Cell volume : (A**3) = 799.906590 773.898719 4198,4210c4198,4210 < Kinetic energy (eV) = 1.355117 1.361691 < Potential energy (eV) = -1535.236913 -1534.472519 < Total energy (eV) = -1533.881796 -1533.110827 < Temperature (K) = 299.532643 300.985818 < C/S temperature (K) = 0.484467 0.668105 < Pressure (GPa) = -0.757039 -0.062783 < Cell parameter : a (A) = 8.987507 9.223736 < Cell parameter : b (A) = 9.463846 9.204220 < Cell parameter : c (A) = 9.215379 9.245774 < Cell angle : alpha (o) = 93.402857 94.868676 < Cell angle : beta (o) = 97.016122 95.040230 < Cell angle : gamma (o) = 94.789199 94.541467 < Cell volume : (A**3) = 773.321853 773.893197 --- > Kinetic energy (eV) = 1.355185 1.361692 > Potential energy (eV) = -1535.231727 -1534.477501 > Total energy (eV) = -1533.876542 -1533.115809 > Temperature (K) = 299.547633 300.986045 > C/S temperature (K) = 0.484401 0.667977 > Pressure (GPa) = -0.754975 -0.062617 > Cell parameter : a (A) = 8.987347 9.223650 > Cell parameter : b (A) = 9.463847 9.204206 > Cell parameter : c (A) = 9.215512 9.245821 > Cell angle : alpha (o) = 93.404111 94.869534 > Cell angle : beta (o) = 97.009834 95.039690 > Cell angle : gamma (o) = 94.790197 94.541359 > Cell volume : (A**3) = 773.327812 773.889936 4213,4225c4213,4225 < Kinetic energy (eV) = 1.299270 1.360746 < Potential energy (eV) = -1535.688890 -1534.490948 < Total energy (eV) = -1534.389620 -1533.130203 < Temperature (K) = 287.188429 300.776767 < C/S temperature (K) = 0.576717 0.666720 < Pressure (GPa) = 4.588053 0.005021 < Cell parameter : a (A) = 8.823768 9.217676 < Cell parameter : b (A) = 9.400045 9.207187 < Cell parameter : c (A) = 9.027663 9.242469 < Cell angle : alpha (o) = 92.911344 94.839019 < Cell angle : beta (o) = 96.032258 95.055260 < Cell angle : gamma (o) = 94.162704 94.535728 < Cell volume : (A**3) = 741.388960 773.400708 --- > Kinetic energy (eV) = 1.299352 1.360748 > Potential energy (eV) = -1535.679886 -1534.495719 > Total energy (eV) = -1534.380534 -1533.134971 > Temperature (K) = 287.206490 300.777264 > C/S temperature (K) = 0.576414 0.666590 > Pressure (GPa) = 4.575321 0.005006 > Cell parameter : a (A) = 8.823895 9.217593 > Cell parameter : b (A) = 9.400634 9.207182 > Cell parameter : c (A) = 9.028033 9.242521 > Cell angle : alpha (o) = 92.914557 94.839913 > Cell angle : beta (o) = 96.027330 95.054655 > Cell angle : gamma (o) = 94.166963 94.535687 > Cell volume : (A**3) = 741.476674 773.398826 4228,4240c4228,4240 < Kinetic energy (eV) = 1.280008 1.359541 < Potential energy (eV) = -1538.283504 -1534.547554 < Total energy (eV) = -1537.003496 -1533.188013 < Temperature (K) = 282.930661 300.510407 < C/S temperature (K) = 0.669507 0.666762 < Pressure (GPa) = 3.640421 0.059267 < Cell parameter : a (A) = 8.857614 9.212302 < Cell parameter : b (A) = 9.404930 9.210138 < Cell parameter : c (A) = 9.009786 9.238996 < Cell angle : alpha (o) = 93.154612 94.813879 < Cell angle : beta (o) = 95.609894 95.063538 < Cell angle : gamma (o) = 94.270937 94.531776 < Cell volume : (A**3) = 743.423681 772.953290 --- > Kinetic energy (eV) = 1.279987 1.359542 > Potential energy (eV) = -1538.275554 -1534.552134 > Total energy (eV) = -1536.995566 -1533.192592 > Temperature (K) = 282.926089 300.510829 > C/S temperature (K) = 0.669311 0.666631 > Pressure (GPa) = 3.628698 0.059077 > Cell parameter : a (A) = 8.857622 9.212220 > Cell parameter : b (A) = 9.405631 9.210144 > Cell parameter : c (A) = 9.010142 9.239053 > Cell angle : alpha (o) = 93.160084 94.814841 > Cell angle : beta (o) = 95.606093 95.062885 > Cell angle : gamma (o) = 94.276526 94.531819 > Cell volume : (A**3) = 743.503880 772.952633 4243,4255c4243,4255 < Kinetic energy (eV) = 1.382913 1.359884 < Potential energy (eV) = -1539.984718 -1534.627512 < Total energy (eV) = -1538.601805 -1533.267628 < Temperature (K) = 305.676549 300.586380 < C/S temperature (K) = 0.640549 0.666376 < Pressure (GPa) = -1.368391 0.036013 < Cell parameter : a (A) = 9.053797 9.209971 < Cell parameter : b (A) = 9.444746 9.213588 < Cell parameter : c (A) = 9.150586 9.237696 < Cell angle : alpha (o) = 93.990803 94.801775 < Cell angle : beta (o) = 95.809380 95.074507 < Cell angle : gamma (o) = 94.785627 94.535509 < Cell volume : (A**3) = 773.334415 772.958895 --- > Kinetic energy (eV) = 1.382681 1.359883 > Potential energy (eV) = -1539.982703 -1534.631996 > Total energy (eV) = -1538.600021 -1533.272113 > Temperature (K) = 305.625422 300.586043 > C/S temperature (K) = 0.640764 0.666250 > Pressure (GPa) = -1.365347 0.035885 > Cell parameter : a (A) = 9.053317 9.209883 > Cell parameter : b (A) = 9.445088 9.213599 > Cell parameter : c (A) = 9.150679 9.237753 > Cell angle : alpha (o) = 93.997595 94.802822 > Cell angle : beta (o) = 95.805510 95.073806 > Cell angle : gamma (o) = 94.790037 94.535616 > Cell volume : (A**3) = 773.322092 772.958066 4258,4270c4258,4270 < Kinetic energy (eV) = 1.431547 1.360923 < Potential energy (eV) = -1538.774558 -1534.687614 < Total energy (eV) = -1537.343011 -1533.326691 < Temperature (K) = 316.426527 300.815947 < C/S temperature (K) = 0.575547 0.665060 < Pressure (GPa) = -3.522872 -0.016487 < Cell parameter : a (A) = 9.251309 9.210570 < Cell parameter : b (A) = 9.379976 9.216000 < Cell parameter : c (A) = 9.279735 9.238306 < Cell angle : alpha (o) = 94.750095 94.801026 < Cell angle : beta (o) = 96.079891 95.089077 < Cell angle : gamma (o) = 95.190291 94.544999 < Cell volume : (A**3) = 793.977127 773.263507 --- > Kinetic energy (eV) = 1.431638 1.360923 > Potential energy (eV) = -1538.779805 -1534.692109 > Total energy (eV) = -1537.348167 -1533.331186 > Temperature (K) = 316.446789 300.815909 > C/S temperature (K) = 0.575689 0.664938 > Pressure (GPa) = -3.510783 -0.016432 > Cell parameter : a (A) = 9.250467 9.210471 > Cell parameter : b (A) = 9.379965 9.216010 > Cell parameter : c (A) = 9.279638 9.238360 > Cell angle : alpha (o) = 94.757021 94.802159 > Cell angle : beta (o) = 96.075219 95.088319 > Cell angle : gamma (o) = 95.192436 94.545135 > Cell volume : (A**3) = 793.891102 773.261443 4273,4285c4273,4285 < Kinetic energy (eV) = 1.397974 1.361452 < Potential energy (eV) = -1536.467817 -1534.713046 < Total energy (eV) = -1535.069843 -1533.351594 < Temperature (K) = 309.005655 300.932943 < C/S temperature (K) = 0.538858 0.663257 < Pressure (GPa) = -1.245454 -0.034226 < Cell parameter : a (A) = 9.351692 9.212586 < Cell parameter : b (A) = 9.168608 9.215323 < Cell parameter : c (A) = 9.287874 9.239014 < Cell angle : alpha (o) = 94.901756 94.802465 < Cell angle : beta (o) = 95.936153 95.101178 < Cell angle : gamma (o) = 95.216188 94.554587 < Cell volume : (A**3) = 785.185425 773.433820 --- > Kinetic energy (eV) = 1.398042 1.361453 > Potential energy (eV) = -1536.472462 -1534.717542 > Total energy (eV) = -1535.074420 -1533.356089 > Temperature (K) = 309.020715 300.933121 > C/S temperature (K) = 0.538736 0.663135 > Pressure (GPa) = -1.238501 -0.034071 > Cell parameter : a (A) = 9.351049 9.212480 > Cell parameter : b (A) = 9.168632 9.215333 > Cell parameter : c (A) = 9.287871 9.239068 > Cell angle : alpha (o) = 94.907879 94.803669 > Cell angle : beta (o) = 95.930697 95.100353 > Cell angle : gamma (o) = 95.217069 94.554734 > Cell volume : (A**3) = 785.132426 773.431029 4288,4300c4288,4300 < Kinetic energy (eV) = 1.373006 1.361615 < Potential energy (eV) = -1533.388387 -1534.694388 < Total energy (eV) = -1532.015381 -1533.332774 < Temperature (K) = 303.486824 300.968913 < C/S temperature (K) = 0.531211 0.661397 < Pressure (GPa) = 2.429110 -0.000368 < Cell parameter : a (A) = 9.398447 9.215204 < Cell parameter : b (A) = 8.927980 9.211275 < Cell parameter : c (A) = 9.242497 9.239063 < Cell angle : alpha (o) = 94.468292 94.797758 < Cell angle : beta (o) = 95.485309 95.106589 < Cell angle : gamma (o) = 94.951721 94.560180 < Cell volume : (A**3) = 766.189464 773.331787 --- > Kinetic energy (eV) = 1.373047 1.361616 > Potential energy (eV) = -1533.387734 -1534.698813 > Total energy (eV) = -1532.014687 -1533.337196 > Temperature (K) = 303.495887 300.969216 > C/S temperature (K) = 0.531208 0.661277 > Pressure (GPa) = 2.422693 -0.000297 > Cell parameter : a (A) = 9.398408 9.215098 > Cell parameter : b (A) = 8.928268 9.211290 > Cell parameter : c (A) = 9.242685 9.239119 > Cell angle : alpha (o) = 94.473314 94.799016 > Cell angle : beta (o) = 95.479696 95.105696 > Cell angle : gamma (o) = 94.953122 94.560345 > Cell volume : (A**3) = 766.226751 773.329560 4303,4315c4303,4315 < Kinetic energy (eV) = 1.330750 1.361186 < Potential energy (eV) = -1531.765550 -1534.653710 < Total energy (eV) = -1530.434800 -1533.292524 < Temperature (K) = 294.146565 300.874158 < C/S temperature (K) = 0.490684 0.659026 < Pressure (GPa) = 2.472186 0.033973 < Cell parameter : a (A) = 9.478378 9.218859 < Cell parameter : b (A) = 8.805141 9.205635 < Cell parameter : c (A) = 9.274104 9.239549 < Cell angle : alpha (o) = 93.864057 94.784790 < Cell angle : beta (o) = 95.207899 95.107996 < Cell angle : gamma (o) = 94.706767 94.562216 < Cell volume : (A**3) = 766.020915 773.230247 --- > Kinetic energy (eV) = 1.330797 1.361188 > Potential energy (eV) = -1531.756557 -1534.657948 > Total energy (eV) = -1530.425759 -1533.296760 > Temperature (K) = 294.157062 300.874603 > C/S temperature (K) = 0.490551 0.658906 > Pressure (GPa) = 2.461513 0.033895 > Cell parameter : a (A) = 9.478825 9.218761 > Cell parameter : b (A) = 8.805502 9.205654 > Cell parameter : c (A) = 9.274251 9.239607 > Cell angle : alpha (o) = 93.868265 94.786089 > Cell angle : beta (o) = 95.203153 95.107050 > Cell angle : gamma (o) = 94.709729 94.562420 > Cell volume : (A**3) = 766.098947 773.229135 4318,4330c4318,4330 < Kinetic energy (eV) = 1.314721 1.360550 < Potential energy (eV) = -1532.933586 -1534.630147 < Total energy (eV) = -1531.618865 -1533.269597 < Temperature (K) = 290.603582 300.733465 < C/S temperature (K) = 0.552654 0.657569 < Pressure (GPa) = -1.197497 0.016295 < Cell parameter : a (A) = 9.571661 9.223692 < Cell parameter : b (A) = 8.819778 9.200349 < Cell parameter : c (A) = 9.394605 9.241673 < Cell angle : alpha (o) = 93.486248 94.767002 < Cell angle : beta (o) = 95.423573 95.112319 < Cell angle : gamma (o) = 94.722518 94.564412 < Cell volume : (A**3) = 784.978230 773.391178 --- > Kinetic energy (eV) = 1.314689 1.360551 > Potential energy (eV) = -1532.918452 -1534.634119 > Total energy (eV) = -1531.603763 -1533.273568 > Temperature (K) = 290.596561 300.733808 > C/S temperature (K) = 0.552413 0.657447 > Pressure (GPa) = -1.199120 0.016198 > Cell parameter : a (A) = 9.572206 9.223603 > Cell parameter : b (A) = 8.819882 9.200369 > Cell parameter : c (A) = 9.394468 9.241728 > Cell angle : alpha (o) = 93.490047 94.768335 > Cell angle : beta (o) = 95.420779 95.111347 > Cell angle : gamma (o) = 94.726669 94.564670 > Cell volume : (A**3) = 785.015876 773.390597 4333,4345c4333,4345 < Kinetic energy (eV) = 1.336517 1.360225 < Potential energy (eV) = -1535.684956 -1534.644401 < Total energy (eV) = -1534.348439 -1533.284176 < Temperature (K) = 295.421434 300.661681 < C/S temperature (K) = 0.634519 0.657258 < Pressure (GPa) = -3.405259 -0.030130 < Cell parameter : a (A) = 9.556646 9.228192 < Cell parameter : b (A) = 8.869732 9.195881 < Cell parameter : c (A) = 9.480258 9.244898 < Cell angle : alpha (o) = 93.430174 94.748936 < Cell angle : beta (o) = 95.985925 95.124124 < Cell angle : gamma (o) = 95.011160 94.570449 < Cell volume : (A**3) = 794.226743 773.672740 --- > Kinetic energy (eV) = 1.336448 1.360225 > Potential energy (eV) = -1535.671799 -1534.648142 > Total energy (eV) = -1534.335351 -1533.287917 > Temperature (K) = 295.406008 300.661810 > C/S temperature (K) = 0.634217 0.657133 > Pressure (GPa) = -3.398879 -0.030136 > Cell parameter : a (A) = 9.557074 9.228109 > Cell parameter : b (A) = 8.869475 9.195898 > Cell parameter : c (A) = 9.479956 9.244947 > Cell angle : alpha (o) = 93.433783 94.750300 > Cell angle : beta (o) = 95.985880 95.123165 > Cell angle : gamma (o) = 95.014818 94.570753 > Cell volume : (A**3) = 794.205771 773.671883 4348,4360c4348,4360 < Kinetic energy (eV) = 1.359019 1.360209 < Potential energy (eV) = -1538.671122 -1534.698091 < Total energy (eV) = -1537.312103 -1533.337882 < Temperature (K) = 300.395157 300.658127 < C/S temperature (K) = 0.686749 0.657651 < Pressure (GPa) = -1.011610 -0.043942 < Cell parameter : a (A) = 9.376030 9.230163 < Cell parameter : b (A) = 8.886333 9.191754 < Cell parameter : c (A) = 9.431341 9.247384 < Cell angle : alpha (o) = 93.498587 94.732265 < Cell angle : beta (o) = 96.411185 95.141285 < Cell angle : gamma (o) = 95.461675 94.582332 < Cell volume : (A**3) = 775.304113 773.694492 --- > Kinetic energy (eV) = 1.359005 1.360209 > Potential energy (eV) = -1538.662265 -1534.701664 > Total energy (eV) = -1537.303260 -1533.341454 > Temperature (K) = 300.392001 300.658213 > C/S temperature (K) = 0.686238 0.657521 > Pressure (GPa) = -1.006502 -0.043880 > Cell parameter : a (A) = 9.376387 9.230086 > Cell parameter : b (A) = 8.885872 9.191764 > Cell parameter : c (A) = 9.431268 9.247432 > Cell angle : alpha (o) = 93.501781 94.733653 > Cell angle : beta (o) = 96.413962 95.140376 > Cell angle : gamma (o) = 95.462825 94.582647 > Cell volume : (A**3) = 775.278159 773.693300 4363,4375c4363,4375 < Kinetic energy (eV) = 1.396189 1.360682 < Potential energy (eV) = -1539.233869 -1534.757772 < Total energy (eV) = -1537.837680 -1533.397090 < Temperature (K) = 308.611032 300.762771 < C/S temperature (K) = 0.638489 0.657399 < Pressure (GPa) = 3.401043 -0.000112 < Cell parameter : a (A) = 9.139551 9.228971 < Cell parameter : b (A) = 8.939838 9.188439 < Cell parameter : c (A) = 9.301765 9.248099 < Cell angle : alpha (o) = 93.453257 94.715436 < Cell angle : beta (o) = 96.253379 95.155918 < Cell angle : gamma (o) = 95.984457 94.600781 < Cell volume : (A**3) = 749.399056 773.374815 --- > Kinetic energy (eV) = 1.396112 1.360682 > Potential energy (eV) = -1539.232668 -1534.761282 > Total energy (eV) = -1537.836555 -1533.400601 > Temperature (K) = 308.594151 300.762633 > C/S temperature (K) = 0.638292 0.657268 > Pressure (GPa) = 3.398121 -0.000086 > Cell parameter : a (A) = 9.139904 9.228900 > Cell parameter : b (A) = 8.939350 9.188443 > Cell parameter : c (A) = 9.302110 9.248151 > Cell angle : alpha (o) = 93.455139 94.716831 > Cell angle : beta (o) = 96.258149 95.155083 > Cell angle : gamma (o) = 95.982449 94.601066 > Cell volume : (A**3) = 749.408662 773.373766 4378,4390c4378,4390 < Kinetic energy (eV) = 1.406772 1.361281 < Potential energy (eV) = -1537.122373 -1534.788481 < Total energy (eV) = -1535.715601 -1533.427200 < Temperature (K) = 310.950425 300.895078 < C/S temperature (K) = 0.544927 0.655938 < Pressure (GPa) = 3.667595 0.047521 < Cell parameter : a (A) = 9.004329 9.226053 < Cell parameter : b (A) = 9.140605 9.187818 < Cell parameter : c (A) = 9.229494 9.247857 < Cell angle : alpha (o) = 93.329789 94.697441 < Cell angle : beta (o) = 95.457823 95.159839 < Cell angle : gamma (o) = 96.481363 94.625205 < Cell volume : (A**3) = 749.535858 773.065218 --- > Kinetic energy (eV) = 1.406752 1.361280 > Potential energy (eV) = -1537.128303 -1534.792023 > Total energy (eV) = -1535.721551 -1533.430743 > Temperature (K) = 310.945895 300.894883 > C/S temperature (K) = 0.544789 0.655807 > Pressure (GPa) = 3.661720 0.047470 > Cell parameter : a (A) = 9.004602 9.225987 > Cell parameter : b (A) = 9.140132 9.187816 > Cell parameter : c (A) = 9.230002 9.247915 > Cell angle : alpha (o) = 93.329103 94.698808 > Cell angle : beta (o) = 95.463322 95.159086 > Cell angle : gamma (o) = 96.477744 94.625438 > Cell volume : (A**3) = 749.559922 773.064495 4393,4405c4393,4405 < Kinetic energy (eV) = 1.381100 1.361535 < Potential energy (eV) = -1533.294159 -1534.769323 < Total energy (eV) = -1531.913060 -1533.407788 < Temperature (K) = 305.275857 300.951242 < C/S temperature (K) = 0.506373 0.654021 < Pressure (GPa) = -0.549693 0.038156 < Cell parameter : a (A) = 8.990631 9.223035 < Cell parameter : b (A) = 9.455809 9.191254 < Cell parameter : c (A) = 9.264795 9.248075 < Cell angle : alpha (o) = 93.494689 94.682021 < Cell angle : beta (o) = 94.403285 95.150139 < Cell angle : gamma (o) = 96.784719 94.652891 < Cell volume : (A**3) = 777.857161 773.126653 --- > Kinetic energy (eV) = 1.381174 1.361535 > Potential energy (eV) = -1533.300901 -1534.772906 > Total energy (eV) = -1531.919727 -1533.411371 > Temperature (K) = 305.292310 300.951261 > C/S temperature (K) = 0.506331 0.653891 > Pressure (GPa) = -0.549669 0.038110 > Cell parameter : a (A) = 8.990724 9.222971 > Cell parameter : b (A) = 9.455378 9.191246 > Cell parameter : c (A) = 9.265054 9.248135 > Cell angle : alpha (o) = 93.490773 94.683321 > Cell angle : beta (o) = 94.408653 95.149466 > Cell angle : gamma (o) = 96.782149 94.653088 > Cell volume : (A**3) = 777.853338 773.125890 4408,4420c4408,4420 < Kinetic energy (eV) = 1.357225 1.361480 < Potential energy (eV) = -1529.443367 -1534.701906 < Total energy (eV) = -1528.086142 -1533.340426 < Temperature (K) = 299.998631 300.939183 < C/S temperature (K) = 0.451127 0.651452 < Pressure (GPa) = -3.709289 -0.010450 < Cell parameter : a (A) = 8.983511 9.220003 < Cell parameter : b (A) = 9.698738 9.197678 < Cell parameter : c (A) = 9.328217 9.249089 < Cell angle : alpha (o) = 94.297254 94.677150 < Cell angle : beta (o) = 93.534224 95.129685 < Cell angle : gamma (o) = 96.762829 94.679599 < Cell volume : (A**3) = 802.791174 773.502153 --- > Kinetic energy (eV) = 1.357259 1.361481 > Potential energy (eV) = -1529.447223 -1534.705492 > Total energy (eV) = -1528.089964 -1533.344011 > Temperature (K) = 300.006057 300.939296 > C/S temperature (K) = 0.451613 0.651330 > Pressure (GPa) = -3.703837 -0.010424 > Cell parameter : a (A) = 8.983476 9.219939 > Cell parameter : b (A) = 9.698507 9.197667 > Cell parameter : c (A) = 9.328070 9.249147 > Cell angle : alpha (o) = 94.290598 94.678350 > Cell angle : beta (o) = 93.539330 95.129084 > Cell angle : gamma (o) = 96.763401 94.679801 > Cell volume : (A**3) = 802.757896 773.500979 4423,4435c4423,4435 < Kinetic energy (eV) = 1.331450 1.361105 < Potential energy (eV) = -1529.069532 -1534.631501 < Total energy (eV) = -1527.738082 -1533.270396 < Temperature (K) = 294.301399 300.856211 < C/S temperature (K) = 0.349368 0.647676 < Pressure (GPa) = -2.779405 -0.045155 < Cell parameter : a (A) = 8.893459 9.215921 < Cell parameter : b (A) = 9.713226 9.204122 < Cell parameter : c (A) = 9.334565 9.250158 < Cell angle : alpha (o) = 95.747400 94.690528 < Cell angle : beta (o) = 93.055282 95.103755 < Cell angle : gamma (o) = 96.387660 94.700949 < Cell volume : (A**3) = 795.629356 773.778743 --- > Kinetic energy (eV) = 1.331429 1.361105 > Potential energy (eV) = -1529.069178 -1534.635038 > Total energy (eV) = -1527.737749 -1533.273933 > Temperature (K) = 294.296687 300.856263 > C/S temperature (K) = 0.350160 0.647566 > Pressure (GPa) = -2.775548 -0.045080 > Cell parameter : a (A) = 8.893466 9.215858 > Cell parameter : b (A) = 9.713396 9.204113 > Cell parameter : c (A) = 9.334223 9.250210 > Cell angle : alpha (o) = 95.739331 94.691612 > Cell angle : beta (o) = 93.060410 95.103226 > Cell angle : gamma (o) = 96.391947 94.701203 > Cell volume : (A**3) = 795.615119 773.777406 4438,4450c4438,4450 < Kinetic energy (eV) = 1.321535 1.360616 < Potential energy (eV) = -1531.635664 -1534.594516 < Total energy (eV) = -1530.314129 -1533.233899 < Temperature (K) = 292.109628 300.748229 < C/S temperature (K) = 0.365604 0.644194 < Pressure (GPa) = 1.215455 -0.031374 < Cell parameter : a (A) = 8.769191 9.210406 < Cell parameter : b (A) = 9.527078 9.208109 < Cell parameter : c (A) = 9.299995 9.250773 < Cell angle : alpha (o) = 97.439626 94.724468 < Cell angle : beta (o) = 92.867528 95.076147 < Cell angle : gamma (o) = 95.694058 94.713210 < Cell volume : (A**3) = 765.065902 773.671177 --- > Kinetic energy (eV) = 1.321444 1.360616 > Potential energy (eV) = -1531.635966 -1534.598013 > Total energy (eV) = -1530.314522 -1533.237397 > Temperature (K) = 292.089565 300.748032 > C/S temperature (K) = 0.365569 0.644084 > Pressure (GPa) = 1.211180 -0.031346 > Cell parameter : a (A) = 8.769276 9.210345 > Cell parameter : b (A) = 9.527635 9.208108 > Cell parameter : c (A) = 9.299790 9.250822 > Cell angle : alpha (o) = 97.431737 94.725441 > Cell angle : beta (o) = 92.873166 95.075694 > Cell angle : gamma (o) = 95.700840 94.713544 > Cell volume : (A**3) = 765.100934 773.670289 4453,4465c4453,4465 < Kinetic energy (eV) = 1.371953 1.360755 < Potential energy (eV) = -1534.250243 -1534.590317 < Total energy (eV) = -1532.878290 -1533.229562 < Temperature (K) = 303.254142 300.778789 < C/S temperature (K) = 0.495899 0.642385 < Pressure (GPa) = 3.976672 0.016670 < Cell parameter : a (A) = 8.753959 9.204840 < Cell parameter : b (A) = 9.304791 9.209288 < Cell parameter : c (A) = 9.302020 9.251398 < Cell angle : alpha (o) = 98.696279 94.772905 < Cell angle : beta (o) = 92.635127 95.046378 < Cell angle : gamma (o) = 94.827221 94.714600 < Cell volume : (A**3) = 744.990998 773.321419 --- > Kinetic energy (eV) = 1.371778 1.360752 > Potential energy (eV) = -1534.255410 -1534.593834 > Total energy (eV) = -1532.883632 -1533.233083 > Temperature (K) = 303.215368 300.778122 > C/S temperature (K) = 0.495940 0.642278 > Pressure (GPa) = 3.968517 0.016599 > Cell parameter : a (A) = 8.753879 9.204778 > Cell parameter : b (A) = 9.305408 9.209294 > Cell parameter : c (A) = 9.302103 9.251448 > Cell angle : alpha (o) = 98.689848 94.773787 > Cell angle : beta (o) = 92.641772 95.046012 > Cell angle : gamma (o) = 94.834008 94.715013 > Cell volume : (A**3) = 745.039873 773.321137 4468,4480c4468,4480 < Kinetic energy (eV) = 1.402172 1.361254 < Potential energy (eV) = -1535.594753 -1534.602419 < Total energy (eV) = -1534.192581 -1533.241165 < Temperature (K) = 309.933615 300.889088 < C/S temperature (K) = 0.552341 0.641300 < Pressure (GPa) = 1.989838 0.040225 < Cell parameter : a (A) = 8.940982 9.201661 < Cell parameter : b (A) = 9.171967 9.208839 < Cell parameter : c (A) = 9.356001 9.252658 < Cell angle : alpha (o) = 98.974443 94.823526 < Cell angle : beta (o) = 92.057245 95.010365 < Cell angle : gamma (o) = 94.143191 94.707716 < Cell volume : (A**3) = 755.011772 773.100821 --- > Kinetic energy (eV) = 1.402227 1.361251 > Potential energy (eV) = -1535.603088 -1534.605994 > Total energy (eV) = -1534.200861 -1533.244743 > Temperature (K) = 309.945857 300.888577 > C/S temperature (K) = 0.552612 0.641197 > Pressure (GPa) = 1.989166 0.040148 > Cell parameter : a (A) = 8.940448 9.201593 > Cell parameter : b (A) = 9.172279 9.208848 > Cell parameter : c (A) = 9.356315 9.252711 > Cell angle : alpha (o) = 98.969798 94.824341 > Cell angle : beta (o) = 92.064744 95.010093 > Cell angle : gamma (o) = 94.147842 94.708180 > Cell volume : (A**3) = 755.017815 773.100615 4483,4495c4483,4495 < Kinetic energy (eV) = 1.397635 1.361687 < Potential energy (eV) = -1533.897522 -1534.594027 < Total energy (eV) = -1532.499887 -1533.232340 < Temperature (K) = 308.930755 300.984822 < C/S temperature (K) = 0.455120 0.639084 < Pressure (GPa) = -1.697160 0.018205 < Cell parameter : a (A) = 9.268231 9.202453 < Cell parameter : b (A) = 9.113249 9.207701 < Cell parameter : c (A) = 9.375841 9.254124 < Cell angle : alpha (o) = 98.295647 94.864860 < Cell angle : beta (o) = 91.268001 94.965813 < Cell angle : gamma (o) = 94.017166 94.699495 < Cell volume : (A**3) = 781.289897 773.198310 --- > Kinetic energy (eV) = 1.397649 1.361685 > Potential energy (eV) = -1533.911753 -1534.597729 > Total energy (eV) = -1532.514105 -1533.236045 > Temperature (K) = 308.933728 300.984352 > C/S temperature (K) = 0.455423 0.638986 > Pressure (GPa) = -1.691204 0.018205 > Cell parameter : a (A) = 9.267286 9.202375 > Cell parameter : b (A) = 9.113191 9.207709 > Cell parameter : c (A) = 9.376295 9.254183 > Cell angle : alpha (o) = 98.292037 94.865623 > Cell angle : beta (o) = 91.275107 94.965629 > Cell angle : gamma (o) = 94.019439 94.699981 > Cell volume : (A**3) = 781.244858 773.197571 4498,4510c4498,4510 < Kinetic energy (eV) = 1.387300 1.361988 < Potential energy (eV) = -1529.893456 -1534.538726 < Total energy (eV) = -1528.506156 -1533.176738 < Temperature (K) = 306.646312 301.051428 < C/S temperature (K) = 0.390073 0.636155 < Pressure (GPa) = -2.611151 -0.013034 < Cell parameter : a (A) = 9.568462 9.206759 < Cell parameter : b (A) = 9.045596 9.205793 < Cell parameter : c (A) = 9.286621 9.254507 < Cell angle : alpha (o) = 97.180313 94.892101 < Cell angle : beta (o) = 90.860279 94.917512 < Cell angle : gamma (o) = 94.515788 94.697334 < Cell volume : (A**3) = 794.749513 773.451854 --- > Kinetic energy (eV) = 1.387373 1.361987 > Potential energy (eV) = -1529.908558 -1534.542563 > Total energy (eV) = -1528.521185 -1533.180576 > Temperature (K) = 306.662440 301.051153 > C/S temperature (K) = 0.390410 0.636061 > Pressure (GPa) = -2.605727 -0.012970 > Cell parameter : a (A) = 9.567519 9.206671 > Cell parameter : b (A) = 9.045387 9.205800 > Cell parameter : c (A) = 9.287166 9.254571 > Cell angle : alpha (o) = 97.176893 94.892815 > Cell angle : beta (o) = 90.865510 94.917392 > Cell angle : gamma (o) = 94.517003 94.697828 > Cell volume : (A**3) = 794.702325 773.450568 4513,4525c4513,4525 < Kinetic energy (eV) = 1.337882 1.361708 < Potential energy (eV) = -1527.700249 -1534.459209 < Total energy (eV) = -1526.362367 -1533.097501 < Temperature (K) = 295.722964 300.989469 < C/S temperature (K) = 0.391574 0.633311 < Pressure (GPa) = -0.740853 -0.021642 < Cell parameter : a (A) = 9.717685 9.212700 < Cell parameter : b (A) = 8.945883 9.202771 < Cell parameter : c (A) = 9.138534 9.253158 < Cell angle : alpha (o) = 96.188186 94.907172 < Cell angle : beta (o) = 91.403481 94.876652 < Cell angle : gamma (o) = 95.371127 94.705169 < Cell volume : (A**3) = 785.865600 773.596199 --- > Kinetic energy (eV) = 1.338038 1.361708 > Potential energy (eV) = -1527.703334 -1534.463037 > Total energy (eV) = -1526.365297 -1533.101328 > Temperature (K) = 295.757453 300.989599 > C/S temperature (K) = 0.391882 0.633222 > Pressure (GPa) = -0.740489 -0.021573 > Cell parameter : a (A) = 9.717207 9.212608 > Cell parameter : b (A) = 8.945765 9.202776 > Cell parameter : c (A) = 9.139092 9.253228 > Cell angle : alpha (o) = 96.184755 94.907837 > Cell angle : beta (o) = 91.406226 94.876565 > Cell angle : gamma (o) = 95.372850 94.705677 > Cell volume : (A**3) = 785.866287 773.594937 4528,4540c4528,4540 < Kinetic energy (eV) = 1.280662 1.360776 < Potential energy (eV) = -1529.915053 -1534.406977 < Total energy (eV) = -1528.634391 -1533.046201 < Temperature (K) = 283.075173 300.783557 < C/S temperature (K) = 0.432751 0.631005 < Pressure (GPa) = 1.114876 -0.009015 < Cell parameter : a (A) = 9.704786 9.218356 < Cell parameter : b (A) = 8.863352 9.198870 < Cell parameter : c (A) = 9.066035 9.251007 < Cell angle : alpha (o) = 95.613062 94.915285 < Cell angle : beta (o) = 92.982350 94.854878 < Cell angle : gamma (o) = 96.092362 94.721113 < Cell volume : (A**3) = 770.173868 773.556862 --- > Kinetic energy (eV) = 1.280766 1.360778 > Potential energy (eV) = -1529.904374 -1534.410638 > Total energy (eV) = -1528.623607 -1533.049860 > Temperature (K) = 283.098284 300.783951 > C/S temperature (K) = 0.433443 0.630926 > Pressure (GPa) = 1.109591 -0.009005 > Cell parameter : a (A) = 9.704946 9.218267 > Cell parameter : b (A) = 8.863380 9.198875 > Cell parameter : c (A) = 9.066461 9.251081 > Cell angle : alpha (o) = 95.609828 94.915906 > Cell angle : beta (o) = 92.983100 94.854801 > Cell angle : gamma (o) = 96.095616 94.721653 > Cell volume : (A**3) = 770.224170 773.556192 4543,4555c4543,4555 < Kinetic energy (eV) = 1.310178 1.360201 < Potential energy (eV) = -1534.119271 -1534.403708 < Total energy (eV) = -1532.809093 -1533.043507 < Temperature (K) = 289.599381 300.656464 < C/S temperature (K) = 0.347160 0.627780 < Pressure (GPa) = 1.156583 0.004148 < Cell parameter : a (A) = 9.574993 9.222409 < Cell parameter : b (A) = 8.842473 9.194820 < Cell parameter : c (A) = 9.151009 9.249871 < Cell angle : alpha (o) = 95.410587 94.920914 < Cell angle : beta (o) = 95.073836 94.857366 < Cell angle : gamma (o) = 96.117759 94.736984 < Cell volume : (A**3) = 763.134623 773.438428 --- > Kinetic energy (eV) = 1.309984 1.360201 > Potential energy (eV) = -1534.108540 -1534.407205 > Total energy (eV) = -1532.798556 -1533.047004 > Temperature (K) = 289.556512 300.656367 > C/S temperature (K) = 0.347439 0.627704 > Pressure (GPa) = 1.149652 0.004080 > Cell parameter : a (A) = 9.575596 9.222327 > Cell parameter : b (A) = 8.842484 9.194825 > Cell parameter : c (A) = 9.151140 9.249945 > Cell angle : alpha (o) = 95.407939 94.921498 > Cell angle : beta (o) = 95.073845 94.857290 > Cell angle : gamma (o) = 96.122727 94.737575 > Cell volume : (A**3) = 763.190486 773.438400 4558,4570c4558,4570 < Kinetic energy (eV) = 1.407178 1.360729 < Potential energy (eV) = -1535.943239 -1534.421006 < Total energy (eV) = -1534.536061 -1533.060277 < Temperature (K) = 311.040204 300.773136 < C/S temperature (K) = 0.424149 0.625492 < Pressure (GPa) = 0.398910 0.008570 < Cell parameter : a (A) = 9.371450 9.224084 < Cell parameter : b (A) = 8.891950 9.191417 < Cell parameter : c (A) = 9.342937 9.250917 < Cell angle : alpha (o) = 95.201255 94.924064 < Cell angle : beta (o) = 96.796205 94.879151 < Cell angle : gamma (o) = 95.274475 94.743024 < Cell volume : (A**3) = 765.737874 773.351905 --- > Kinetic energy (eV) = 1.406907 1.360726 > Potential energy (eV) = -1535.944472 -1534.424478 > Total energy (eV) = -1534.537565 -1533.063752 > Temperature (K) = 310.980302 300.772366 > C/S temperature (K) = 0.424088 0.625416 > Pressure (GPa) = 0.396968 0.008481 > Cell parameter : a (A) = 9.372117 9.224010 > Cell parameter : b (A) = 8.891679 9.191419 > Cell parameter : c (A) = 9.342726 9.250988 > Cell angle : alpha (o) = 95.199951 94.924626 > Cell angle : beta (o) = 96.796930 94.879084 > Cell angle : gamma (o) = 95.279991 94.743669 > Cell volume : (A**3) = 765.744456 773.351951 4573,4585c4573,4585 < Kinetic energy (eV) = 1.409924 1.361276 < Potential energy (eV) = -1534.675918 -1534.423838 < Total energy (eV) = -1533.265994 -1533.062563 < Temperature (K) = 311.647011 300.893956 < C/S temperature (K) = 0.518359 0.624301 < Pressure (GPa) = -0.127334 0.006990 < Cell parameter : a (A) = 9.148056 9.223239 < Cell parameter : b (A) = 9.015944 9.189467 < Cell parameter : c (A) = 9.502916 9.253717 < Cell angle : alpha (o) = 94.500809 94.919361 < Cell angle : beta (o) = 97.413411 94.907309 < Cell angle : gamma (o) = 94.188352 94.736861 < Cell volume : (A**3) = 772.090111 773.337885 --- > Kinetic energy (eV) = 1.410059 1.361274 > Potential energy (eV) = -1534.688924 -1534.427416 > Total energy (eV) = -1533.278865 -1533.066143 > Temperature (K) = 311.676916 300.893528 > C/S temperature (K) = 0.518062 0.624224 > Pressure (GPa) = -0.121375 0.006970 > Cell parameter : a (A) = 9.148522 9.223172 > Cell parameter : b (A) = 9.015290 9.189462 > Cell parameter : c (A) = 9.502531 9.253783 > Cell angle : alpha (o) = 94.501436 94.919924 > Cell angle : beta (o) = 97.415720 94.907269 > Cell angle : gamma (o) = 94.192377 94.737544 > Cell volume : (A**3) = 772.032396 773.337289 4588,4600c4588,4600 < Kinetic energy (eV) = 1.382927 1.361514 < Potential energy (eV) = -1531.841003 -1534.395456 < Total energy (eV) = -1530.458076 -1533.033942 < Temperature (K) = 305.679648 300.946546 < C/S temperature (K) = 0.525369 0.623214 < Pressure (GPa) = -0.179267 0.004893 < Cell parameter : a (A) = 8.964712 9.220398 < Cell parameter : b (A) = 9.210787 9.189701 < Cell parameter : c (A) = 9.526886 9.256719 < Cell angle : alpha (o) = 93.300247 94.901568 < Cell angle : beta (o) = 96.825079 94.928384 < Cell angle : gamma (o) = 93.743967 94.725950 < Cell volume : (A**3) = 777.716879 773.386006 --- > Kinetic energy (eV) = 1.383000 1.361513 > Potential energy (eV) = -1531.859238 -1534.399195 > Total energy (eV) = -1530.476238 -1533.037682 > Temperature (K) = 305.695761 300.946299 > C/S temperature (K) = 0.525246 0.623136 > Pressure (GPa) = -0.172462 0.004948 > Cell parameter : a (A) = 8.964994 9.220334 > Cell parameter : b (A) = 9.209987 9.189687 > Cell parameter : c (A) = 9.526614 9.256781 > Cell angle : alpha (o) = 93.302203 94.902147 > Cell angle : beta (o) = 96.828746 94.928384 > Cell angle : gamma (o) = 93.745599 94.726643 > Cell volume : (A**3) = 777.642051 773.384595 4603,4615c4603,4615 < Kinetic energy (eV) = 1.359015 1.361486 < Potential energy (eV) = -1529.079708 -1534.337676 < Total energy (eV) = -1527.720693 -1532.976189 < Temperature (K) = 300.394292 300.940544 < C/S temperature (K) = 0.476983 0.621625 < Pressure (GPa) = -0.053243 0.004236 < Cell parameter : a (A) = 8.861634 9.216498 < Cell parameter : b (A) = 9.440721 9.192430 < Cell parameter : c (A) = 9.427967 9.258580 < Cell angle : alpha (o) = 92.259060 94.872846 < Cell angle : beta (o) = 95.613301 94.935829 < Cell angle : gamma (o) = 94.287604 94.721185 < Cell volume : (A**3) = 781.898308 773.478531 --- > Kinetic energy (eV) = 1.359132 1.361487 > Potential energy (eV) = -1529.091981 -1534.341507 > Total energy (eV) = -1527.732849 -1532.980021 > Temperature (K) = 300.420048 300.940579 > C/S temperature (K) = 0.476851 0.621546 > Pressure (GPa) = -0.051923 0.004304 > Cell parameter : a (A) = 8.861851 9.216438 > Cell parameter : b (A) = 9.440158 9.192410 > Cell parameter : c (A) = 9.427965 9.258642 > Cell angle : alpha (o) = 92.260925 94.873438 > Cell angle : beta (o) = 95.617464 94.935874 > Cell angle : gamma (o) = 94.287574 94.721871 > Cell volume : (A**3) = 781.863726 773.476759 4618,4630c4618,4630 < Kinetic energy (eV) = 1.318613 1.361025 < Potential energy (eV) = -1528.518142 -1534.275100 < Total energy (eV) = -1527.199529 -1532.914075 < Temperature (K) = 291.463828 300.838644 < C/S temperature (K) = 0.395119 0.619189 < Pressure (GPa) = -0.471757 -0.000900 < Cell parameter : a (A) = 8.842399 9.212476 < Cell parameter : b (A) = 9.634870 9.197187 < Cell parameter : c (A) = 9.297722 9.259001 < Cell angle : alpha (o) = 92.156014 94.843632 < Cell angle : beta (o) = 94.550420 94.931684 < Cell angle : gamma (o) = 95.525702 94.729836 < Cell volume : (A**3) = 785.138465 773.603906 --- > Kinetic energy (eV) = 1.318753 1.361027 > Potential energy (eV) = -1528.515777 -1534.278865 > Total energy (eV) = -1527.197024 -1532.917838 > Temperature (K) = 291.494806 300.839012 > C/S temperature (K) = 0.395175 0.619112 > Pressure (GPa) = -0.475242 -0.000871 > Cell parameter : a (A) = 8.842582 9.212418 > Cell parameter : b (A) = 9.634773 9.197167 > Cell parameter : c (A) = 9.297898 9.259064 > Cell angle : alpha (o) = 92.156571 94.844224 > Cell angle : beta (o) = 94.554176 94.931769 > Cell angle : gamma (o) = 95.525430 94.730511 > Cell volume : (A**3) = 785.157462 773.602358 4633,4645c4633,4645 < Kinetic energy (eV) = 1.293203 1.360304 < Potential energy (eV) = -1531.339392 -1534.243869 < Total energy (eV) = -1530.046189 -1532.883565 < Temperature (K) = 285.847268 300.679161 < C/S temperature (K) = 0.490627 0.617822 < Pressure (GPa) = -1.130113 -0.012914 < Cell parameter : a (A) = 8.863662 9.208765 < Cell parameter : b (A) = 9.705721 9.202597 < Cell parameter : c (A) = 9.217016 9.258554 < Cell angle : alpha (o) = 93.225195 94.826415 < Cell angle : beta (o) = 94.078594 94.922609 < Cell angle : gamma (o) = 96.751895 94.751347 < Cell volume : (A**3) = 783.756898 773.711917 --- > Kinetic energy (eV) = 1.293225 1.360306 > Potential energy (eV) = -1531.325175 -1534.247443 > Total energy (eV) = -1530.031949 -1532.887137 > Temperature (K) = 285.852187 300.679578 > C/S temperature (K) = 0.490429 0.617743 > Pressure (GPa) = -1.134197 -0.012929 > Cell parameter : a (A) = 8.863756 9.208709 > Cell parameter : b (A) = 9.706056 9.202580 > Cell parameter : c (A) = 9.217153 9.258618 > Cell angle : alpha (o) = 93.224187 94.826990 > Cell angle : beta (o) = 94.081326 94.922722 > Cell angle : gamma (o) = 96.752676 94.752024 > Cell volume : (A**3) = 783.800518 773.710849 4648,4660c4648,4660 < Kinetic energy (eV) = 1.315979 1.359837 < Potential energy (eV) = -1535.696006 -1534.259155 < Total energy (eV) = -1534.380027 -1532.899317 < Temperature (K) = 290.881582 300.576028 < C/S temperature (K) = 0.558230 0.617194 < Pressure (GPa) = -0.607674 -0.019354 < Cell parameter : a (A) = 8.871614 9.205216 < Cell parameter : b (A) = 9.601199 9.206793 < Cell parameter : c (A) = 9.213528 9.258080 < Cell angle : alpha (o) = 94.970056 94.827927 < Cell angle : beta (o) = 94.149535 94.914471 < Cell angle : gamma (o) = 97.192601 94.777044 < Cell volume : (A**3) = 772.934487 773.703733 --- > Kinetic energy (eV) = 1.315863 1.359838 > Potential energy (eV) = -1535.681889 -1534.262542 > Total energy (eV) = -1534.366026 -1532.902704 > Temperature (K) = 290.856059 300.576172 > C/S temperature (K) = 0.558058 0.617115 > Pressure (GPa) = -0.610103 -0.019394 > Cell parameter : a (A) = 8.871533 9.205160 > Cell parameter : b (A) = 9.601750 9.206782 > Cell parameter : c (A) = 9.213500 9.258143 > Cell angle : alpha (o) = 94.968325 94.828478 > Cell angle : beta (o) = 94.151205 94.914601 > Cell angle : gamma (o) = 97.194889 94.777738 > Cell volume : (A**3) = 772.965693 773.703005 4663,4675c4663,4675 < Kinetic energy (eV) = 1.383782 1.360087 < Potential energy (eV) = -1538.153978 -1534.299726 < Total energy (eV) = -1536.770196 -1532.939639 < Temperature (K) = 305.868593 300.631159 < C/S temperature (K) = 0.534637 0.616334 < Pressure (GPa) = 1.426613 -0.004667 < Cell parameter : a (A) = 8.878809 9.201816 < Cell parameter : b (A) = 9.367816 9.208470 < Cell parameter : c (A) = 9.271553 9.258221 < Cell angle : alpha (o) = 96.498384 94.845327 < Cell angle : beta (o) = 94.334182 94.908427 < Cell angle : gamma (o) = 96.578769 94.795812 < Cell volume : (A**3) = 758.093358 773.541125 --- > Kinetic energy (eV) = 1.383555 1.360085 > Potential energy (eV) = -1538.148585 -1534.303022 > Total energy (eV) = -1536.765030 -1532.942937 > Temperature (K) = 305.818512 300.630780 > C/S temperature (K) = 0.534714 0.616256 > Pressure (GPa) = 1.426923 -0.004705 > Cell parameter : a (A) = 8.878455 9.201756 > Cell parameter : b (A) = 9.368324 9.208465 > Cell parameter : c (A) = 9.271446 9.258282 > Cell angle : alpha (o) = 96.497265 94.845861 > Cell angle : beta (o) = 94.335430 94.908568 > Cell angle : gamma (o) = 96.581476 94.796527 > Cell volume : (A**3) = 758.091283 773.540383 4678,4690c4678,4690 < Kinetic energy (eV) = 1.428349 1.360791 < Potential energy (eV) = -1537.507502 -1534.332796 < Total energy (eV) = -1536.079153 -1532.972005 < Temperature (K) = 315.719609 300.786710 < C/S temperature (K) = 0.520485 0.615346 < Pressure (GPa) = 2.313629 0.019214 < Cell parameter : a (A) = 8.974809 9.199476 < Cell parameter : b (A) = 9.137498 9.207739 < Cell parameter : c (A) = 9.352496 9.259193 < Cell angle : alpha (o) = 97.074047 94.868304 < Cell angle : beta (o) = 94.128886 94.900390 < Cell angle : gamma (o) = 95.506495 94.803139 < Cell volume : (A**3) = 754.889877 773.348844 --- > Kinetic energy (eV) = 1.428418 1.360790 > Potential energy (eV) = -1537.509567 -1534.336079 > Total energy (eV) = -1536.081149 -1532.975290 > Temperature (K) = 315.734995 300.786493 > C/S temperature (K) = 0.520254 0.615266 > Pressure (GPa) = 2.317521 0.019216 > Cell parameter : a (A) = 8.974162 9.199410 > Cell parameter : b (A) = 9.137812 9.207736 > Cell parameter : c (A) = 9.352515 9.259253 > Cell angle : alpha (o) = 97.074397 94.868836 > Cell angle : beta (o) = 94.130349 94.900545 > Cell angle : gamma (o) = 95.507785 94.803859 > Cell volume : (A**3) = 754.858802 773.347790 4693,4705c4693,4705 < Kinetic energy (eV) = 1.390523 1.361094 < Potential energy (eV) = -1534.771754 -1534.337275 < Total energy (eV) = -1533.381230 -1532.976181 < Temperature (K) = 307.358817 300.853773 < C/S temperature (K) = 0.471839 0.613882 < Pressure (GPa) = 0.468197 0.023432 < Cell parameter : a (A) = 9.204865 9.199531 < Cell parameter : b (A) = 9.002310 9.205643 < Cell parameter : c (A) = 9.407305 9.260704 < Cell angle : alpha (o) = 96.606505 94.886041 < Cell angle : beta (o) = 93.488502 94.885983 < Cell angle : gamma (o) = 94.872717 94.803849 < Cell volume : (A**3) = 769.595288 773.310543 --- > Kinetic energy (eV) = 1.390563 1.361093 > Potential energy (eV) = -1534.778537 -1534.340594 > Total energy (eV) = -1533.387974 -1532.979501 > Temperature (K) = 307.367538 300.853647 > C/S temperature (K) = 0.471912 0.613804 > Pressure (GPa) = 0.471162 0.023464 > Cell parameter : a (A) = 9.204111 9.199458 > Cell parameter : b (A) = 9.002471 9.205642 > Cell parameter : c (A) = 9.407561 9.260766 > Cell angle : alpha (o) = 96.608069 94.886583 > Cell angle : beta (o) = 93.489867 94.886150 > Cell angle : gamma (o) = 94.872207 94.804557 > Cell volume : (A**3) = 769.563683 773.309176 4708,4720c4708,4720 < Kinetic energy (eV) = 1.368213 1.361166 < Potential energy (eV) = -1530.911651 -1534.302673 < Total energy (eV) = -1529.543439 -1532.941507 < Temperature (K) = 302.427332 300.869667 < C/S temperature (K) = 0.446512 0.612191 < Pressure (GPa) = -1.679653 0.005670 < Cell parameter : a (A) = 9.483914 9.202403 < Cell parameter : b (A) = 8.945749 9.203017 < Cell parameter : c (A) = 9.394117 9.262051 < Cell angle : alpha (o) = 95.637274 94.893629 < Cell angle : beta (o) = 92.966077 94.866590 < Cell angle : gamma (o) = 95.059347 94.806430 < Cell volume : (A**3) = 788.590489 773.464886 --- > Kinetic energy (eV) = 1.368309 1.361166 > Potential energy (eV) = -1530.916779 -1534.306010 > Total energy (eV) = -1529.548469 -1532.944844 > Temperature (K) = 302.448654 300.869758 > C/S temperature (K) = 0.446596 0.612115 > Pressure (GPa) = -1.679958 0.005697 > Cell parameter : a (A) = 9.483346 9.202326 > Cell parameter : b (A) = 8.945849 9.203018 > Cell parameter : c (A) = 9.394507 9.262117 > Cell angle : alpha (o) = 95.639209 94.894185 > Cell angle : beta (o) = 92.966466 94.866760 > Cell angle : gamma (o) = 95.058256 94.807120 > Cell volume : (A**3) = 788.583180 773.463459 4723,4735c4723,4735 < Kinetic energy (eV) = 1.331116 1.360865 < Potential energy (eV) = -1528.985746 -1534.249503 < Total energy (eV) = -1527.654631 -1532.888638 < Temperature (K) = 294.227493 300.803245 < C/S temperature (K) = 0.470275 0.610772 < Pressure (GPa) = -2.082070 -0.015242 < Cell parameter : a (A) = 9.668651 9.207066 < Cell parameter : b (A) = 8.908622 9.200073 < Cell parameter : c (A) = 9.312796 9.262559 < Cell angle : alpha (o) = 94.804077 94.892733 < Cell angle : beta (o) = 93.171880 94.849643 < Cell angle : gamma (o) = 95.855356 94.816919 < Cell volume : (A**3) = 793.510713 773.665344 --- > Kinetic energy (eV) = 1.331253 1.360867 > Potential energy (eV) = -1528.980687 -1534.252757 > Total energy (eV) = -1527.649434 -1532.891890 > Temperature (K) = 294.257678 300.803637 > C/S temperature (K) = 0.470180 0.610695 > Pressure (GPa) = -2.083494 -0.015230 > Cell parameter : a (A) = 9.668480 9.206987 > Cell parameter : b (A) = 8.908693 9.200074 > Cell parameter : c (A) = 9.313094 9.262627 > Cell angle : alpha (o) = 94.805659 94.893300 > Cell angle : beta (o) = 93.170791 94.849800 > Cell angle : gamma (o) = 95.855160 94.817600 > Cell volume : (A**3) = 793.527677 773.664101 4738,4750c4738,4750 < Kinetic energy (eV) = 1.297572 1.360239 < Potential energy (eV) = -1531.106453 -1534.218384 < Total energy (eV) = -1529.808881 -1532.858145 < Temperature (K) = 286.812971 300.664728 < C/S temperature (K) = 0.499459 0.609670 < Pressure (GPa) = -0.709858 -0.022376 < Cell parameter : a (A) = 9.674130 9.211690 < Cell parameter : b (A) = 8.861711 9.196723 < Cell parameter : c (A) = 9.223303 9.262170 < Cell angle : alpha (o) = 94.433536 94.888187 < Cell angle : beta (o) = 94.247200 94.843678 < Cell angle : gamma (o) = 96.670580 94.835272 < Cell volume : (A**3) = 780.247074 773.730510 --- > Kinetic energy (eV) = 1.297598 1.360241 > Potential energy (eV) = -1531.091877 -1534.221461 > Total energy (eV) = -1529.794278 -1532.861220 > Temperature (K) = 286.818845 300.665174 > C/S temperature (K) = 0.499338 0.609593 > Pressure (GPa) = -0.711195 -0.022376 > Cell parameter : a (A) = 9.674403 9.211615 > Cell parameter : b (A) = 8.861743 9.196725 > Cell parameter : c (A) = 9.223356 9.262238 > Cell angle : alpha (o) = 94.434448 94.888757 > Cell angle : beta (o) = 94.245027 94.843812 > Cell angle : gamma (o) = 96.672241 94.835963 > Cell volume : (A**3) = 780.275037 773.729556 4753,4765c4753,4765 < Kinetic energy (eV) = 1.314076 1.359786 < Potential energy (eV) = -1535.202115 -1534.228029 < Total energy (eV) = -1533.888039 -1532.868242 < Temperature (K) = 290.461069 300.564692 < C/S temperature (K) = 0.581653 0.609395 < Pressure (GPa) = 1.315921 -0.009808 < Cell parameter : a (A) = 9.522811 9.214740 < Cell parameter : b (A) = 8.827733 9.193106 < Cell parameter : c (A) = 9.204459 9.261604 < Cell angle : alpha (o) = 94.446499 94.883857 < Cell angle : beta (o) = 95.731731 94.852385 < Cell angle : gamma (o) = 96.851519 94.855039 < Cell volume : (A**3) = 761.265163 773.608300 --- > Kinetic energy (eV) = 1.313897 1.359786 > Potential energy (eV) = -1535.189041 -1534.230947 > Total energy (eV) = -1533.875144 -1532.871161 > Temperature (K) = 290.421496 300.564746 > C/S temperature (K) = 0.581296 0.609315 > Pressure (GPa) = 1.313517 -0.009832 > Cell parameter : a (A) = 9.523401 9.214672 > Cell parameter : b (A) = 8.827673 9.193106 > Cell parameter : c (A) = 9.204298 9.261670 > Cell angle : alpha (o) = 94.447067 94.884426 > Cell angle : beta (o) = 95.729718 94.852497 > Cell angle : gamma (o) = 96.854953 94.855757 > Cell volume : (A**3) = 761.290182 773.607601 4768,4780c4768,4780 < Kinetic energy (eV) = 1.399070 1.360168 < Potential energy (eV) = -1537.660504 -1534.261354 < Total energy (eV) = -1536.261434 -1532.901186 < Temperature (K) = 309.247997 300.648996 < C/S temperature (K) = 0.529907 0.608623 < Pressure (GPa) = 2.270261 0.012225 < Cell parameter : a (A) = 9.311210 9.215677 < Cell parameter : b (A) = 8.867732 9.189947 < Cell parameter : c (A) = 9.281221 9.261795 < Cell angle : alpha (o) = 94.443489 94.879581 < Cell angle : beta (o) = 96.839325 94.871675 < Cell angle : gamma (o) = 96.210969 94.868204 < Cell volume : (A**3) = 753.248311 773.410630 --- > Kinetic energy (eV) = 1.398786 1.360165 > Potential energy (eV) = -1537.657151 -1534.264211 > Total energy (eV) = -1536.258365 -1532.904046 > Temperature (K) = 309.185141 300.648439 > C/S temperature (K) = 0.529366 0.608539 > Pressure (GPa) = 2.268642 0.012185 > Cell parameter : a (A) = 9.311846 9.215615 > Cell parameter : b (A) = 8.867436 9.189945 > Cell parameter : c (A) = 9.281017 9.261858 > Cell angle : alpha (o) = 94.444691 94.880157 > Cell angle : beta (o) = 96.838952 94.871783 > Cell angle : gamma (o) = 96.214544 94.868949 > Cell volume : (A**3) = 753.251557 773.409970 4783,4795c4783,4795 < Kinetic energy (eV) = 1.410784 1.360654 < Potential energy (eV) = -1537.265304 -1534.290238 < Total energy (eV) = -1535.854520 -1532.929583 < Temperature (K) = 311.837120 300.756574 < C/S temperature (K) = 0.520325 0.607774 < Pressure (GPa) = 0.882202 0.020436 < Cell parameter : a (A) = 9.133443 9.214886 < Cell parameter : b (A) = 9.031020 9.188419 < Cell parameter : c (A) = 9.391613 9.263043 < Cell angle : alpha (o) = 94.018167 94.871298 < Cell angle : beta (o) = 96.993251 94.892075 < Cell angle : gamma (o) = 95.323296 94.872580 < Cell volume : (A**3) = 762.982080 773.310356 --- > Kinetic energy (eV) = 1.410927 1.360653 > Potential energy (eV) = -1537.269808 -1534.293111 > Total energy (eV) = -1535.858882 -1532.932458 > Temperature (K) = 311.868688 300.756326 > C/S temperature (K) = 0.520498 0.607693 > Pressure (GPa) = 0.884915 0.020423 > Cell parameter : a (A) = 9.133887 9.214829 > Cell parameter : b (A) = 9.030398 9.188411 > Cell parameter : c (A) = 9.391546 9.263105 > Cell angle : alpha (o) = 94.020563 94.871892 > Cell angle : beta (o) = 96.995151 94.892200 > Cell angle : gamma (o) = 95.324925 94.873333 > Cell volume : (A**3) = 762.952896 773.309421 4798,4810c4798,4810 < Kinetic energy (eV) = 1.388975 1.360924 < Potential energy (eV) = -1534.333008 -1534.290645 < Total energy (eV) = -1532.944033 -1532.929721 < Temperature (K) = 307.016615 300.816193 < C/S temperature (K) = 0.471557 0.606477 < Pressure (GPa) = -1.146214 0.008879 < Cell parameter : a (A) = 9.012025 9.212954 < Cell parameter : b (A) = 9.283930 9.189328 < Cell parameter : c (A) = 9.437277 9.264703 < Cell angle : alpha (o) = 93.266607 94.856016 < Cell angle : beta (o) = 96.266200 94.905162 < Cell angle : gamma (o) = 94.948236 94.873300 < Cell volume : (A**3) = 780.186729 773.375845 --- > Kinetic energy (eV) = 1.389042 1.360923 > Potential energy (eV) = -1534.342166 -1534.293578 > Total energy (eV) = -1532.953124 -1532.932655 > Temperature (K) = 307.031415 300.816089 > C/S temperature (K) = 0.471675 0.606397 > Pressure (GPa) = -1.142579 0.008901 > Cell parameter : a (A) = 9.012249 9.212900 > Cell parameter : b (A) = 9.283153 9.189313 > Cell parameter : c (A) = 9.437409 9.264765 > Cell angle : alpha (o) = 93.269235 94.856628 > Cell angle : beta (o) = 96.269538 94.905318 > Cell angle : gamma (o) = 94.947562 94.874040 > Cell volume : (A**3) = 780.144893 773.374521 4813,4825c4813,4825 < Kinetic energy (eV) = 1.368161 1.360992 < Potential energy (eV) = -1530.644179 -1534.256244 < Total energy (eV) = -1529.276018 -1532.895252 < Temperature (K) = 302.415805 300.831284 < C/S temperature (K) = 0.434549 0.604855 < Pressure (GPa) = -1.574554 -0.006151 < Cell parameter : a (A) = 8.920864 9.210198 < Cell parameter : b (A) = 9.521066 9.192458 < Cell parameter : c (A) = 9.377935 9.265771 < Cell angle : alpha (o) = 92.797729 94.836598 < Cell angle : beta (o) = 95.247393 94.908391 < Cell angle : gamma (o) = 95.345786 94.877758 < Cell volume : (A**3) = 788.416042 773.517734 --- > Kinetic energy (eV) = 1.368273 1.360993 > Potential energy (eV) = -1530.649269 -1534.259198 > Total energy (eV) = -1529.280996 -1532.898205 > Temperature (K) = 302.440689 300.831415 > C/S temperature (K) = 0.434608 0.604777 > Pressure (GPa) = -1.572921 -0.006114 > Cell parameter : a (A) = 8.920967 9.210146 > Cell parameter : b (A) = 9.520473 9.192437 > Cell parameter : c (A) = 9.378180 9.265835 > Cell angle : alpha (o) = 92.799024 94.837217 > Cell angle : beta (o) = 95.250742 94.908577 > Cell angle : gamma (o) = 95.344122 94.878475 > Cell volume : (A**3) = 788.393522 773.516210 4828,4840c4828,4840 < Kinetic energy (eV) = 1.323869 1.360645 < Potential energy (eV) = -1529.441635 -1534.211248 < Total energy (eV) = -1528.117766 -1532.850603 < Temperature (K) = 292.625564 300.754595 < C/S temperature (K) = 0.480510 0.603693 < Pressure (GPa) = -0.629122 -0.012015 < Cell parameter : a (A) = 8.850589 9.206838 < Cell parameter : b (A) = 9.651307 9.196746 < Cell parameter : c (A) = 9.269716 9.265808 < Cell angle : alpha (o) = 93.156064 94.820892 < Cell angle : beta (o) = 94.509051 94.904658 < Cell angle : gamma (o) = 96.235052 94.890443 < Cell volume : (A**3) = 783.079438 773.607096 --- > Kinetic energy (eV) = 1.323996 1.360647 > Potential energy (eV) = -1529.434255 -1534.214105 > Total energy (eV) = -1528.110259 -1532.853458 > Temperature (K) = 292.653687 300.754988 > C/S temperature (K) = 0.480392 0.603614 > Pressure (GPa) = -0.629997 -0.011985 > Cell parameter : a (A) = 8.850665 9.206786 > Cell parameter : b (A) = 9.651176 9.196724 > Cell parameter : c (A) = 9.269920 9.265873 > Cell angle : alpha (o) = 93.155284 94.821498 > Cell angle : beta (o) = 94.511438 94.904865 > Cell angle : gamma (o) = 96.234162 94.891145 > Cell volume : (A**3) = 783.091994 773.605703 4843,4855c4843,4855 < Kinetic energy (eV) = 1.292404 1.360013 < Potential energy (eV) = -1532.044716 -1534.191188 < Total energy (eV) = -1530.752312 -1532.831174 < Temperature (K) = 285.670617 300.614929 < C/S temperature (K) = 0.495770 0.602694 < Pressure (GPa) = 0.304140 -0.009259 < Cell parameter : a (A) = 8.813270 9.203193 < Cell parameter : b (A) = 9.643865 9.200886 < Cell parameter : c (A) = 9.209857 9.265290 < Cell angle : alpha (o) = 94.349481 94.816527 < Cell angle : beta (o) = 94.264691 94.898733 < Cell angle : gamma (o) = 96.996269 94.909941 < Cell volume : (A**3) = 771.947404 773.591728 --- > Kinetic energy (eV) = 1.292402 1.360015 > Potential energy (eV) = -1532.028271 -1534.193866 > Total energy (eV) = -1530.735870 -1532.833851 > Temperature (K) = 285.670136 300.615313 > C/S temperature (K) = 0.495892 0.602617 > Pressure (GPa) = 0.300815 -0.009260 > Cell parameter : a (A) = 8.813339 9.203143 > Cell parameter : b (A) = 9.644244 9.200868 > Cell parameter : c (A) = 9.209901 9.265355 > Cell angle : alpha (o) = 94.347284 94.817107 > Cell angle : beta (o) = 94.265972 94.898949 > Cell angle : gamma (o) = 96.997522 94.910648 > Cell volume : (A**3) = 771.986299 773.590708 4858,4870c4858,4870 < Kinetic energy (eV) = 1.322371 1.359668 < Potential energy (eV) = -1536.045635 -1534.208201 < Total energy (eV) = -1534.723264 -1532.848533 < Temperature (K) = 292.294559 300.538595 < C/S temperature (K) = 0.571967 0.602412 < Pressure (GPa) = 0.722966 -0.002646 < Cell parameter : a (A) = 8.819606 9.199674 < Cell parameter : b (A) = 9.515562 9.203773 < Cell parameter : c (A) = 9.247246 9.265124 < Cell angle : alpha (o) = 95.810816 94.825649 < Cell angle : beta (o) = 94.337198 94.893581 < Cell angle : gamma (o) = 97.021529 94.929313 < Cell volume : (A**3) = 763.233826 773.496701 --- > Kinetic energy (eV) = 1.322188 1.359668 > Potential energy (eV) = -1536.032185 -1534.210731 > Total energy (eV) = -1534.709997 -1532.851063 > Temperature (K) = 292.254124 300.538605 > C/S temperature (K) = 0.571941 0.602335 > Pressure (GPa) = 0.718412 -0.002689 > Cell parameter : a (A) = 8.819556 9.199624 > Cell parameter : b (A) = 9.516242 9.203761 > Cell parameter : c (A) = 9.247126 9.265188 > Cell angle : alpha (o) = 95.808879 94.826206 > Cell angle : beta (o) = 94.338075 94.893804 > Cell angle : gamma (o) = 97.024986 94.930046 > Cell volume : (A**3) = 763.269868 773.496022 4873,4885c4873,4885 < Kinetic energy (eV) = 1.407414 1.360102 < Potential energy (eV) = -1538.052765 -1534.243151 < Total energy (eV) = -1536.645351 -1532.883049 < Temperature (K) = 311.092171 300.634537 < C/S temperature (K) = 0.521252 0.601674 < Pressure (GPa) = 0.916300 0.005699 < Cell parameter : a (A) = 8.887719 9.196838 < Cell parameter : b (A) = 9.318069 9.204812 < Cell parameter : c (A) = 9.343789 9.265839 < Cell angle : alpha (o) = 96.764855 94.843278 < Cell angle : beta (o) = 94.302495 94.888208 < Cell angle : gamma (o) = 96.263326 94.941441 < Cell volume : (A**3) = 760.811993 773.381386 --- > Kinetic energy (eV) = 1.407162 1.360100 > Potential energy (eV) = -1538.049631 -1534.245630 > Total energy (eV) = -1536.642469 -1532.885530 > Temperature (K) = 311.036500 300.634040 > C/S temperature (K) = 0.521415 0.601600 > Pressure (GPa) = 0.915348 0.005648 > Cell parameter : a (A) = 8.887335 9.196785 > Cell parameter : b (A) = 9.318699 9.204806 > Cell parameter : c (A) = 9.343628 9.265901 > Cell angle : alpha (o) = 96.764809 94.843830 > Cell angle : beta (o) = 94.304099 94.888443 > Cell angle : gamma (o) = 96.267088 94.942201 > Cell volume : (A**3) = 760.809511 773.380690 4888,4900c4888,4900 < Kinetic energy (eV) = 1.413458 1.360583 < Potential energy (eV) = -1537.122815 -1534.269094 < Total energy (eV) = -1535.709357 -1532.908512 < Temperature (K) = 312.428342 300.740787 < C/S temperature (K) = 0.516855 0.600910 < Pressure (GPa) = 0.508260 0.010189 < Cell parameter : a (A) = 9.045830 9.195478 < Cell parameter : b (A) = 9.125143 9.204094 < Cell parameter : c (A) = 9.415040 9.267183 < Cell angle : alpha (o) = 96.754127 94.860493 < Cell angle : beta (o) = 93.842480 94.878787 < Cell angle : gamma (o) = 95.405329 94.945620 < Cell volume : (A**3) = 765.933542 773.314288 --- > Kinetic energy (eV) = 1.413558 1.360581 > Potential energy (eV) = -1537.128578 -1534.271603 > Total energy (eV) = -1535.715020 -1532.911021 > Temperature (K) = 312.450274 300.740493 > C/S temperature (K) = 0.516758 0.600835 > Pressure (GPa) = 0.513362 0.010185 > Cell parameter : a (A) = 9.045040 9.195418 > Cell parameter : b (A) = 9.125509 9.204092 > Cell parameter : c (A) = 9.415012 9.267244 > Cell angle : alpha (o) = 96.756300 94.861059 > Cell angle : beta (o) = 93.845045 94.879043 > Cell angle : gamma (o) = 95.407038 94.946389 > Cell volume : (A**3) = 765.886339 773.313173 4903,4915c4903,4915 < Kinetic energy (eV) = 1.393684 1.360878 < Potential energy (eV) = -1533.761650 -1534.264564 < Total energy (eV) = -1532.367967 -1532.903685 < Temperature (K) = 308.057356 300.806114 < C/S temperature (K) = 0.445327 0.599521 < Pressure (GPa) = -0.216871 0.008039 < Cell parameter : a (A) = 9.281409 9.196245 < Cell parameter : b (A) = 8.984717 9.202136 < Cell parameter : c (A) = 9.407354 9.268435 < Cell angle : alpha (o) = 95.975789 94.870451 < Cell angle : beta (o) = 93.184058 94.863655 < Cell angle : gamma (o) = 95.168883 94.947613 < Cell volume : (A**3) = 775.380501 773.332737 --- > Kinetic energy (eV) = 1.393732 1.360877 > Potential energy (eV) = -1533.773607 -1534.267156 > Total energy (eV) = -1532.379875 -1532.906279 > Temperature (K) = 308.067934 300.805917 > C/S temperature (K) = 0.445391 0.599447 > Pressure (GPa) = -0.212138 0.008077 > Cell parameter : a (A) = 9.280477 9.196177 > Cell parameter : b (A) = 8.984887 9.202135 > Cell parameter : c (A) = 9.407548 9.268497 > Cell angle : alpha (o) = 95.978960 94.871040 > Cell angle : beta (o) = 93.186225 94.863928 > Cell angle : gamma (o) = 95.168136 94.948368 > Cell volume : (A**3) = 775.327577 773.331159 4918,4930c4918,4930 < Kinetic energy (eV) = 1.364502 1.360910 < Potential energy (eV) = -1529.795862 -1534.225018 < Total energy (eV) = -1528.431361 -1532.864107 < Temperature (K) = 301.607002 300.813201 < C/S temperature (K) = 0.432932 0.598047 < Pressure (GPa) = -0.657969 0.002066 < Cell parameter : a (A) = 9.521496 9.199124 < Cell parameter : b (A) = 8.903833 9.199496 < Cell parameter : c (A) = 9.337509 9.269046 < Cell angle : alpha (o) = 95.040986 94.871960 < Cell angle : beta (o) = 92.960814 94.846816 < Cell angle : gamma (o) = 95.697154 94.954246 < Cell volume : (A**3) = 783.199626 773.420054 --- > Kinetic energy (eV) = 1.364625 1.360911 > Potential energy (eV) = -1529.804591 -1534.227665 > Total energy (eV) = -1528.439966 -1532.866754 > Temperature (K) = 301.634267 300.813247 > C/S temperature (K) = 0.432933 0.597974 > Pressure (GPa) = -0.657693 0.002105 > Cell parameter : a (A) = 9.520826 9.199050 > Cell parameter : b (A) = 8.903954 9.199496 > Cell parameter : c (A) = 9.337831 9.269110 > Cell angle : alpha (o) = 95.043747 94.872569 > Cell angle : beta (o) = 92.961012 94.847088 > Cell angle : gamma (o) = 95.695336 94.954979 > Cell volume : (A**3) = 783.181149 773.418327 4933,4945c4933,4945 < Kinetic energy (eV) = 1.316245 1.360519 < Potential energy (eV) = -1528.619221 -1534.175844 < Total energy (eV) = -1527.302976 -1532.815325 < Temperature (K) = 290.940359 300.726597 < C/S temperature (K) = 0.478265 0.596996 < Pressure (GPa) = -0.906923 -0.005913 < Cell parameter : a (A) = 9.672923 9.203280 < Cell parameter : b (A) = 8.867815 9.196586 < Cell parameter : c (A) = 9.265872 9.269018 < Cell angle : alpha (o) = 94.434678 94.868124 < Cell angle : beta (o) = 93.600833 94.835886 < Cell angle : gamma (o) = 96.602843 94.968708 < Cell volume : (A**3) = 785.104198 773.522547 --- > Kinetic energy (eV) = 1.316391 1.360520 > Potential energy (eV) = -1528.614761 -1534.178429 > Total energy (eV) = -1527.298370 -1532.817909 > Temperature (K) = 290.972815 300.726928 > C/S temperature (K) = 0.478126 0.596922 > Pressure (GPa) = -0.909510 -0.005897 > Cell parameter : a (A) = 9.672774 9.203206 > Cell parameter : b (A) = 8.867946 9.196588 > Cell parameter : c (A) = 9.266102 9.269084 > Cell angle : alpha (o) = 94.436419 94.868743 > Cell angle : beta (o) = 93.598688 94.836137 > Cell angle : gamma (o) = 96.601859 94.969425 > Cell volume : (A**3) = 785.124851 773.521016 4948,4960c4948,4960 < Kinetic energy (eV) = 1.292800 1.359930 < Potential energy (eV) = -1531.506514 -1534.152632 < Total energy (eV) = -1530.213713 -1532.792703 < Temperature (K) = 285.758313 300.596438 < C/S temperature (K) = 0.476942 0.595952 < Pressure (GPa) = -0.809714 -0.012950 < Cell parameter : a (A) = 9.667785 9.207319 < Cell parameter : b (A) = 8.850240 9.193575 < Cell parameter : c (A) = 9.244299 9.268803 < Cell angle : alpha (o) = 94.271566 94.862937 < Cell angle : beta (o) = 94.958214 94.836950 < Cell angle : gamma (o) = 97.215676 94.988247 < Cell volume : (A**3) = 778.842721 773.568809 --- > Kinetic energy (eV) = 1.292786 1.359931 > Potential energy (eV) = -1531.492154 -1534.155070 > Total energy (eV) = -1530.199369 -1532.795139 > Temperature (K) = 285.755007 300.596737 > C/S temperature (K) = 0.477060 0.595880 > Pressure (GPa) = -0.812829 -0.012960 > Cell parameter : a (A) = 9.668163 9.207249 > Cell parameter : b (A) = 8.850343 9.193577 > Cell parameter : c (A) = 9.244262 9.268868 > Cell angle : alpha (o) = 94.272481 94.863558 > Cell angle : beta (o) = 94.954809 94.837169 > Cell angle : gamma (o) = 97.217059 94.988970 > Cell volume : (A**3) = 778.879919 773.567615 4963,4975c4963,4975 < Kinetic energy (eV) = 1.328841 1.359662 < Potential energy (eV) = -1535.703873 -1534.166005 < Total energy (eV) = -1534.375032 -1532.806343 < Temperature (K) = 293.724585 300.537198 < C/S temperature (K) = 0.569418 0.595723 < Pressure (GPa) = 0.265903 -0.010760 < Cell parameter : a (A) = 9.502572 9.209864 < Cell parameter : b (A) = 8.840079 9.190527 < Cell parameter : c (A) = 9.283314 9.268928 < Cell angle : alpha (o) = 94.335194 94.858387 < Cell angle : beta (o) = 96.393805 94.850371 < Cell angle : gamma (o) = 96.985981 95.005468 < Cell volume : (A**3) = 766.079564 773.504247 --- > Kinetic energy (eV) = 1.328610 1.359661 > Potential energy (eV) = -1535.692767 -1534.168326 > Total energy (eV) = -1534.364157 -1532.808665 > Temperature (K) = 293.673603 300.537055 > C/S temperature (K) = 0.569518 0.595653 > Pressure (GPa) = 0.262970 -0.010796 > Cell parameter : a (A) = 9.503262 9.209801 > Cell parameter : b (A) = 8.840036 9.190529 > Cell parameter : c (A) = 9.283030 9.268990 > Cell angle : alpha (o) = 94.336147 94.859011 > Cell angle : beta (o) = 96.391076 94.850565 > Cell angle : gamma (o) = 96.989795 95.006218 > Cell volume : (A**3) = 766.104542 773.503278 4978,4990c4978,4990 < Kinetic energy (eV) = 1.416584 1.360148 < Potential energy (eV) = -1537.661225 -1534.195879 < Total energy (eV) = -1536.244641 -1532.835731 < Temperature (K) = 313.119308 300.644738 < C/S temperature (K) = 0.516692 0.595048 < Pressure (GPa) = 1.743529 0.004095 < Cell parameter : a (A) = 9.260681 9.210298 < Cell parameter : b (A) = 8.881568 9.187887 < Cell parameter : c (A) = 9.353937 9.269655 < Cell angle : alpha (o) = 94.212129 94.852864 < Cell angle : beta (o) = 97.165372 94.870157 < Cell angle : gamma (o) = 96.027746 95.014206 < Cell volume : (A**3) = 756.200654 773.356353 --- > Kinetic energy (eV) = 1.416389 1.360146 > Potential energy (eV) = -1537.660391 -1534.198173 > Total energy (eV) = -1536.244002 -1532.838027 > Temperature (K) = 313.076046 300.644226 > C/S temperature (K) = 0.517122 0.594982 > Pressure (GPa) = 1.743849 0.004061 > Cell parameter : a (A) = 9.261355 9.210242 > Cell parameter : b (A) = 8.881204 9.187885 > Cell parameter : c (A) = 9.353616 9.269714 > Cell angle : alpha (o) = 94.214254 94.853501 > Cell angle : beta (o) = 97.164980 94.870346 > Cell angle : gamma (o) = 96.031853 95.014984 > Cell volume : (A**3) = 756.190509 773.355306 4993,5005c4993,5005 < Kinetic energy (eV) = 1.404659 1.360525 < Potential energy (eV) = -1536.701867 -1534.217116 < Total energy (eV) = -1535.297207 -1532.856591 < Temperature (K) = 310.483420 300.728116 < C/S temperature (K) = 0.493688 0.594189 < Pressure (GPa) = 1.458241 0.016398 < Cell parameter : a (A) = 9.060620 9.209030 < Cell parameter : b (A) = 9.042239 9.186652 < Cell parameter : c (A) = 9.409575 9.270841 < Cell angle : alpha (o) = 93.642930 94.842610 < Cell angle : beta (o) = 96.918537 94.887516 < Cell angle : gamma (o) = 95.152748 95.015380 < Cell volume : (A**3) = 760.045646 773.243550 --- > Kinetic energy (eV) = 1.404776 1.360524 > Potential energy (eV) = -1536.709095 -1534.219452 > Total energy (eV) = -1535.304319 -1532.858927 > Temperature (K) = 310.509185 300.727827 > C/S temperature (K) = 0.494219 0.594128 > Pressure (GPa) = 1.462684 0.016402 > Cell parameter : a (A) = 9.061069 9.208977 > Cell parameter : b (A) = 9.041523 9.186645 > Cell parameter : c (A) = 9.409455 9.270898 > Cell angle : alpha (o) = 93.646282 94.843270 > Cell angle : beta (o) = 96.920652 94.887722 > Cell angle : gamma (o) = 95.154575 95.016167 > Cell volume : (A**3) = 760.004018 773.242159 5008,5020c5008,5020 < Kinetic energy (eV) = 1.385743 1.360737 < Potential energy (eV) = -1533.378698 -1534.210070 < Total energy (eV) = -1531.992954 -1532.849333 < Temperature (K) = 306.302226 300.774957 < C/S temperature (K) = 0.457654 0.593041 < Pressure (GPa) = -0.331125 0.013151 < Cell parameter : a (A) = 8.951890 9.206869 < Cell parameter : b (A) = 9.309738 9.187687 < Cell parameter : c (A) = 9.411381 9.272022 < Cell angle : alpha (o) = 92.943725 94.826653 < Cell angle : beta (o) = 95.968482 94.896600 < Cell angle : gamma (o) = 95.057620 95.015735 < Cell volume : (A**3) = 775.601863 773.263368 --- > Kinetic energy (eV) = 1.385818 1.360737 > Potential energy (eV) = -1533.390198 -1534.212483 > Total energy (eV) = -1532.004380 -1532.851746 > Temperature (K) = 306.318691 300.774809 > C/S temperature (K) = 0.458670 0.592990 > Pressure (GPa) = -0.328000 0.013181 > Cell parameter : a (A) = 8.952132 9.206819 > Cell parameter : b (A) = 9.308919 9.187672 > Cell parameter : c (A) = 9.411541 9.272080 > Cell angle : alpha (o) = 92.946692 94.827332 > Cell angle : beta (o) = 95.971688 94.896831 > Cell angle : gamma (o) = 95.056681 95.016508 > Cell volume : (A**3) = 775.561753 773.261652 5023,5035c5023,5035 < Kinetic energy (eV) = 1.358274 1.360717 < Potential energy (eV) = -1529.691208 -1534.172413 < Total energy (eV) = -1528.332934 -1532.811696 < Temperature (K) = 300.230492 300.770420 < C/S temperature (K) = 0.433995 0.591716 < Pressure (GPa) = -1.631132 -0.000769 < Cell parameter : a (A) = 8.904092 9.204346 < Cell parameter : b (A) = 9.572783 9.190896 < Cell parameter : c (A) = 9.352054 9.272689 < Cell angle : alpha (o) = 92.776917 94.809572 < Cell angle : beta (o) = 94.971291 94.897223 < Cell angle : gamma (o) = 95.772231 95.022039 < Cell volume : (A**3) = 788.800236 773.392842 --- > Kinetic energy (eV) = 1.358412 1.360717 > Potential energy (eV) = -1529.696537 -1534.174850 > Total energy (eV) = -1528.338126 -1532.814133 > Temperature (K) = 300.260875 300.770526 > C/S temperature (K) = 0.433873 0.591664 > Pressure (GPa) = -1.631076 -0.000740 > Cell parameter : a (A) = 8.904216 9.204297 > Cell parameter : b (A) = 9.572215 9.190877 > Cell parameter : c (A) = 9.352360 9.272749 > Cell angle : alpha (o) = 92.777769 94.810253 > Cell angle : beta (o) = 94.974017 94.897474 > Cell angle : gamma (o) = 95.769932 95.022786 > Cell volume : (A**3) = 788.789387 773.391049 5038,5050c5038,5050 < Kinetic energy (eV) = 1.314373 1.360334 < Potential energy (eV) = -1529.118767 -1534.130648 < Total energy (eV) = -1527.804394 -1532.770314 < Temperature (K) = 290.526717 300.685762 < C/S temperature (K) = 0.483991 0.590826 < Pressure (GPa) = -1.543770 -0.013522 < Cell parameter : a (A) = 8.870028 9.201583 < Cell parameter : b (A) = 9.705594 9.195149 < Cell parameter : c (A) = 9.267698 9.272647 < Cell angle : alpha (o) = 93.519007 94.798906 < Cell angle : beta (o) = 94.379317 94.892942 < Cell angle : gamma (o) = 96.789999 95.036650 < Cell volume : (A**3) = 787.936898 773.513040 --- > Kinetic energy (eV) = 1.314502 1.360335 > Potential energy (eV) = -1529.109999 -1534.132992 > Total energy (eV) = -1527.795497 -1532.772656 > Temperature (K) = 290.555225 300.686102 > C/S temperature (K) = 0.484003 0.590774 > Pressure (GPa) = -1.545357 -0.013506 > Cell parameter : a (A) = 8.870097 9.201535 > Cell parameter : b (A) = 9.705516 9.195130 > Cell parameter : c (A) = 9.267919 9.272709 > Cell angle : alpha (o) = 93.517378 94.799568 > Cell angle : beta (o) = 94.380853 94.893205 > Cell angle : gamma (o) = 96.788486 95.037379 > Cell volume : (A**3) = 787.957953 773.511437 5053,5065c5053,5065 < Kinetic energy (eV) = 1.294871 1.359797 < Potential energy (eV) = -1532.404749 -1534.116501 < Total energy (eV) = -1531.109878 -1532.756704 < Temperature (K) = 286.215923 300.567156 < C/S temperature (K) = 0.486119 0.589967 < Pressure (GPa) = -0.251469 -0.015720 < Cell parameter : a (A) = 8.830402 9.198541 < Cell parameter : b (A) = 9.653069 9.198903 < Cell parameter : c (A) = 9.220938 9.272224 < Cell angle : alpha (o) = 94.949792 94.800143 < Cell angle : beta (o) = 94.250174 94.887674 < Cell angle : gamma (o) = 97.372134 95.055794 < Cell volume : (A**3) = 773.701369 773.514584 --- > Kinetic energy (eV) = 1.294837 1.359799 > Potential energy (eV) = -1532.387961 -1534.118688 > Total energy (eV) = -1531.093124 -1532.758890 > Temperature (K) = 286.208365 300.567432 > C/S temperature (K) = 0.486329 0.589918 > Pressure (GPa) = -0.254439 -0.015727 > Cell parameter : a (A) = 8.830427 9.198493 > Cell parameter : b (A) = 9.653503 9.198887 > Cell parameter : c (A) = 9.220930 9.272284 > Cell angle : alpha (o) = 94.946913 94.800775 > Cell angle : beta (o) = 94.250763 94.887939 > Cell angle : gamma (o) = 97.373242 95.056525 > Cell volume : (A**3) = 773.738653 773.513299 5068,5080c5068,5080 < Kinetic energy (eV) = 1.336621 1.359609 < Potential energy (eV) = -1536.338645 -1534.134567 < Total energy (eV) = -1535.002024 -1532.774958 < Temperature (K) = 295.444363 300.525508 < C/S temperature (K) = 0.551583 0.589655 < Pressure (GPa) = 1.490659 -0.003800 < Cell parameter : a (A) = 8.812567 9.195403 < Cell parameter : b (A) = 9.458514 9.201014 < Cell parameter : c (A) = 9.254471 9.272079 < Cell angle : alpha (o) = 96.381968 94.813003 < Cell angle : beta (o) = 94.314950 94.883018 < Cell angle : gamma (o) = 97.001556 95.071613 < Cell volume : (A**3) = 757.809274 773.386899 --- > Kinetic energy (eV) = 1.336361 1.359608 > Potential energy (eV) = -1536.327471 -1534.136646 > Total energy (eV) = -1534.991111 -1532.777038 > Temperature (K) = 295.386805 300.525313 > C/S temperature (K) = 0.551736 0.589607 > Pressure (GPa) = 1.486737 -0.003839 > Cell parameter : a (A) = 8.812441 9.195355 > Cell parameter : b (A) = 9.459238 9.201004 > Cell parameter : c (A) = 9.254270 9.272138 > Cell angle : alpha (o) = 96.379895 94.813614 > Cell angle : beta (o) = 94.315627 94.883286 > Cell angle : gamma (o) = 97.005383 95.072370 > Cell volume : (A**3) = 757.835770 773.385840 5083,5095c5083,5095 < Kinetic energy (eV) = 1.426649 1.360149 < Potential energy (eV) = -1537.719550 -1534.163478 < Total energy (eV) = -1536.292901 -1532.803329 < Temperature (K) = 315.344031 300.645012 < C/S temperature (K) = 0.502033 0.588949 < Pressure (GPa) = 2.055702 0.012791 < Cell parameter : a (A) = 8.884054 9.192892 < Cell parameter : b (A) = 9.231748 9.201261 < Cell parameter : c (A) = 9.350282 9.272710 < Cell angle : alpha (o) = 97.083929 94.831317 < Cell angle : beta (o) = 94.142821 94.877048 < Cell angle : gamma (o) = 95.919056 95.078447 < Cell volume : (A**3) = 754.146340 773.231733 --- > Kinetic energy (eV) = 1.426508 1.360147 > Potential energy (eV) = -1537.719542 -1534.165540 > Total energy (eV) = -1536.293034 -1532.805393 > Temperature (K) = 315.312708 300.644567 > C/S temperature (K) = 0.501779 0.588899 > Pressure (GPa) = 2.055937 0.012753 > Cell parameter : a (A) = 8.883573 9.192840 > Cell parameter : b (A) = 9.232408 9.201257 > Cell parameter : c (A) = 9.350069 9.272766 > Cell angle : alpha (o) = 97.084225 94.831925 > Cell angle : beta (o) = 94.144740 94.877330 > Cell angle : gamma (o) = 95.923233 95.079231 > Cell volume : (A**3) = 754.133231 773.230577 5098,5110c5098,5110 < Kinetic energy (eV) = 1.401307 1.360479 < Potential energy (eV) = -1536.214978 -1534.179890 < Total energy (eV) = -1534.813670 -1532.819411 < Temperature (K) = 309.742487 300.717792 < C/S temperature (K) = 0.502610 0.588258 < Pressure (GPa) = 0.441313 0.016014 < Cell parameter : a (A) = 9.086364 9.192039 < Cell parameter : b (A) = 9.064747 9.200169 < Cell parameter : c (A) = 9.433382 9.273995 < Cell angle : alpha (o) = 96.786141 94.846956 < Cell angle : beta (o) = 93.541113 94.866361 < Cell angle : gamma (o) = 95.034429 95.078095 < Cell volume : (A**3) = 766.519749 773.178037 --- > Kinetic energy (eV) = 1.401385 1.360477 > Potential energy (eV) = -1536.224079 -1534.182009 > Total energy (eV) = -1534.822694 -1532.821531 > Temperature (K) = 309.759624 300.717487 > C/S temperature (K) = 0.503155 0.588213 > Pressure (GPa) = 0.446340 0.016018 > Cell parameter : a (A) = 9.085504 9.191982 > Cell parameter : b (A) = 9.065145 9.200168 > Cell parameter : c (A) = 9.433351 9.274051 > Cell angle : alpha (o) = 96.788634 94.847579 > Cell angle : beta (o) = 93.544027 94.866663 > Cell angle : gamma (o) = 95.036289 95.078888 > Cell volume : (A**3) = 766.468780 773.176483 5113,5125c5113,5125 < Kinetic energy (eV) = 1.385264 1.360675 < Potential energy (eV) = -1532.440335 -1534.166084 < Total energy (eV) = -1531.055071 -1532.805409 < Temperature (K) = 306.196254 300.761271 < C/S temperature (K) = 0.446671 0.587134 < Pressure (GPa) = -1.295878 0.005269 < Cell parameter : a (A) = 9.361520 9.193385 < Cell parameter : b (A) = 8.965749 9.198309 < Cell parameter : c (A) = 9.431185 9.275243 < Cell angle : alpha (o) = 95.879608 94.855151 < Cell angle : beta (o) = 92.907949 94.850818 < Cell angle : gamma (o) = 95.023749 95.077664 < Cell volume : (A**3) = 782.973838 773.255781 --- > Kinetic energy (eV) = 1.385336 1.360675 > Potential energy (eV) = -1532.453918 -1534.168294 > Total energy (eV) = -1531.068581 -1532.807619 > Temperature (K) = 306.212273 300.761096 > C/S temperature (K) = 0.446716 0.587090 > Pressure (GPa) = -1.292123 0.005302 > Cell parameter : a (A) = 9.360579 9.193320 > Cell parameter : b (A) = 8.965939 9.198309 > Cell parameter : c (A) = 9.431391 9.275300 > Cell angle : alpha (o) = 95.882716 94.855794 > Cell angle : beta (o) = 92.910058 94.851135 > Cell angle : gamma (o) = 95.022860 95.078443 > Cell volume : (A**3) = 782.923674 773.253841 5128,5140c5128,5140 < Kinetic energy (eV) = 1.353848 1.360622 < Potential energy (eV) = -1529.003724 -1534.125436 < Total energy (eV) = -1527.649876 -1532.764814 < Temperature (K) = 299.252102 300.749388 < C/S temperature (K) = 0.430809 0.585903 < Pressure (GPa) = -1.508891 -0.006693 < Cell parameter : a (A) = 9.590008 9.196508 < Cell parameter : b (A) = 8.901714 9.195973 < Cell parameter : c (A) = 9.341613 9.275765 < Cell angle : alpha (o) = 94.997752 94.856274 < Cell angle : beta (o) = 92.885033 94.835339 < Cell angle : gamma (o) = 95.845558 95.083710 < Cell volume : (A**3) = 788.895817 773.378931 --- > Kinetic energy (eV) = 1.354008 1.360622 > Potential energy (eV) = -1529.009687 -1534.127675 > Total energy (eV) = -1527.655679 -1532.767052 > Temperature (K) = 299.287501 300.749493 > C/S temperature (K) = 0.430669 0.585858 > Pressure (GPa) = -1.508613 -0.006658 > Cell parameter : a (A) = 9.589392 9.196438 > Cell parameter : b (A) = 8.901816 9.195975 > Cell parameter : c (A) = 9.341929 9.275824 > Cell angle : alpha (o) = 95.000117 94.856931 > Cell angle : beta (o) = 92.884810 94.835652 > Cell angle : gamma (o) = 95.843395 95.084467 > Cell volume : (A**3) = 788.881084 773.376890 5143,5155c5143,5155 < Kinetic energy (eV) = 1.305564 1.360192 < Potential energy (eV) = -1529.183057 -1534.086823 < Total energy (eV) = -1527.877494 -1532.726632 < Temperature (K) = 288.579455 300.654311 < C/S temperature (K) = 0.488758 0.585144 < Pressure (GPa) = -0.636456 -0.011675 < Cell parameter : a (A) = 9.680999 9.200293 < Cell parameter : b (A) = 8.855317 9.193312 < Cell parameter : c (A) = 9.239067 9.275479 < Cell angle : alpha (o) = 94.523755 94.853676 < Cell angle : beta (o) = 93.753996 94.826891 < Cell angle : gamma (o) = 96.915197 95.098018 < Cell volume : (A**3) = 781.585905 773.443048 --- > Kinetic energy (eV) = 1.305700 1.360193 > Potential energy (eV) = -1529.173816 -1534.088973 > Total energy (eV) = -1527.868117 -1532.728779 > Temperature (K) = 288.609494 300.654650 > C/S temperature (K) = 0.488874 0.585101 > Pressure (GPa) = -0.638753 -0.011658 > Cell parameter : a (A) = 9.680958 9.200224 > Cell parameter : b (A) = 8.855402 9.193314 > Cell parameter : c (A) = 9.239269 9.275539 > Cell angle : alpha (o) = 94.524994 94.854337 > Cell angle : beta (o) = 93.751454 94.827181 > Cell angle : gamma (o) = 96.913981 95.098760 > Cell volume : (A**3) = 781.610513 773.441216 5158,5170c5158,5170 < Kinetic energy (eV) = 1.292880 1.359670 < Potential energy (eV) = -1532.955728 -1534.078055 < Total energy (eV) = -1531.662848 -1532.718385 < Temperature (K) = 285.775856 300.538974 < C/S temperature (K) = 0.489635 0.584404 < Pressure (GPa) = 0.365458 -0.008948 < Cell parameter : a (A) = 9.612509 9.203488 < Cell parameter : b (A) = 8.828515 9.190484 < Cell parameter : c (A) = 9.209414 9.274967 < Cell angle : alpha (o) = 94.463314 94.850650 < Cell angle : beta (o) = 95.197836 94.829767 < Cell angle : gamma (o) = 97.444996 95.116212 < Cell volume : (A**3) = 768.593298 773.405453 --- > Kinetic energy (eV) = 1.292799 1.359671 > Potential energy (eV) = -1532.939342 -1534.080061 > Total energy (eV) = -1531.646543 -1532.720390 > Temperature (K) = 285.757898 300.539171 > C/S temperature (K) = 0.489046 0.584356 > Pressure (GPa) = 0.361322 -0.008962 > Cell parameter : a (A) = 9.613025 9.203424 > Cell parameter : b (A) = 8.828569 9.190486 > Cell parameter : c (A) = 9.209358 9.275026 > Cell angle : alpha (o) = 94.463867 94.851311 > Cell angle : beta (o) = 95.194494 94.830029 > Cell angle : gamma (o) = 97.446527 95.116959 > Cell volume : (A**3) = 768.635685 773.403963 5173,5185c5173,5185 < Kinetic energy (eV) = 1.349198 1.359589 < Potential energy (eV) = -1536.800968 -1534.099001 < Total energy (eV) = -1535.451770 -1532.739411 < Temperature (K) = 298.224253 300.521168 < C/S temperature (K) = 0.566353 0.584265 < Pressure (GPa) = 1.163881 -0.000040 < Cell parameter : a (A) = 9.425120 9.205193 < Cell parameter : b (A) = 8.839644 9.187785 < Cell parameter : c (A) = 9.276411 9.274978 < Cell angle : alpha (o) = 94.526267 94.848155 < Cell angle : beta (o) = 96.497279 94.842594 < Cell angle : gamma (o) = 96.965186 95.130435 < Cell volume : (A**3) = 758.860470 773.293569 --- > Kinetic energy (eV) = 1.348871 1.359588 > Potential energy (eV) = -1536.791818 -1534.100920 > Total energy (eV) = -1535.442946 -1532.741333 > Temperature (K) = 298.152133 300.520809 > C/S temperature (K) = 0.566659 0.584220 > Pressure (GPa) = 1.159825 -0.000085 > Cell parameter : a (A) = 9.425910 9.205135 > Cell parameter : b (A) = 8.839516 9.187787 > Cell parameter : c (A) = 9.276132 9.275034 > Cell angle : alpha (o) = 94.527205 94.848817 > Cell angle : beta (o) = 96.495238 94.842838 > Cell angle : gamma (o) = 96.969265 95.131208 > Cell volume : (A**3) = 758.885212 773.292281 5188,5200c5188,5200 < Kinetic energy (eV) = 1.430118 1.360128 < Potential energy (eV) = -1537.761149 -1534.126956 < Total energy (eV) = -1536.331031 -1532.766828 < Temperature (K) = 316.110751 300.640173 < C/S temperature (K) = 0.509577 0.583695 < Pressure (GPa) = 1.246682 0.009477 < Cell parameter : a (A) = 9.204983 9.205191 < Cell parameter : b (A) = 8.931482 9.185829 < Cell parameter : c (A) = 9.384228 9.275812 < Cell angle : alpha (o) = 94.297643 94.843953 < Cell angle : beta (o) = 96.987212 94.858965 < Cell angle : gamma (o) = 95.850430 95.135931 < Cell volume : (A**3) = 758.811829 773.183021 --- > Kinetic energy (eV) = 1.430107 1.360126 > Potential energy (eV) = -1537.763404 -1534.128878 > Total energy (eV) = -1536.333297 -1532.768752 > Temperature (K) = 316.108239 300.639797 > C/S temperature (K) = 0.509764 0.583652 > Pressure (GPa) = 1.248395 0.009445 > Cell parameter : a (A) = 9.205661 9.205139 > Cell parameter : b (A) = 8.930960 9.185826 > Cell parameter : c (A) = 9.383925 9.275866 > Cell angle : alpha (o) = 94.299996 94.844628 > Cell angle : beta (o) = 96.987833 94.859212 > Cell angle : gamma (o) = 95.854339 95.136728 > Cell volume : (A**3) = 758.789110 773.181569 5203,5215c5203,5215 < Kinetic energy (eV) = 1.398824 1.360421 < Potential energy (eV) = -1535.833521 -1534.139885 < Total energy (eV) = -1534.434697 -1532.779464 < Temperature (K) = 309.193588 300.704971 < C/S temperature (K) = 0.480975 0.582917 < Pressure (GPa) = 0.171570 0.010584 < Cell parameter : a (A) = 9.031478 9.203875 < Cell parameter : b (A) = 9.130266 9.185408 < Cell parameter : c (A) = 9.445921 9.277100 < Cell angle : alpha (o) = 93.653698 94.834936 < Cell angle : beta (o) = 96.515507 94.871514 < Cell angle : gamma (o) = 95.062697 95.135376 < Cell volume : (A**3) = 768.716013 773.149180 --- > Kinetic energy (eV) = 1.398898 1.360420 > Potential energy (eV) = -1535.844303 -1534.141874 > Total energy (eV) = -1534.445405 -1532.781454 > Temperature (K) = 309.209936 300.704722 > C/S temperature (K) = 0.481217 0.582876 > Pressure (GPa) = 0.177553 0.010598 > Cell parameter : a (A) = 9.031877 9.203827 > Cell parameter : b (A) = 9.129388 9.185399 > Cell parameter : c (A) = 9.445822 9.277153 > Cell angle : alpha (o) = 93.656951 94.835630 > Cell angle : beta (o) = 96.518342 94.871781 > Cell angle : gamma (o) = 95.063883 95.136176 > Cell volume : (A**3) = 768.658476 773.147304 5218,5230c5218,5230 < Kinetic energy (eV) = 1.381030 1.360576 < Potential energy (eV) = -1532.029142 -1534.124014 < Total energy (eV) = -1530.648113 -1532.763439 < Temperature (K) = 305.260339 300.739222 < C/S temperature (K) = 0.448334 0.581905 < Pressure (GPa) = -0.829682 0.004109 < Cell parameter : a (A) = 8.924571 9.201775 < Cell parameter : b (A) = 9.386629 9.186921 < Cell parameter : c (A) = 9.416274 9.278147 < Cell angle : alpha (o) = 93.053080 94.821538 < Cell angle : beta (o) = 95.544847 94.876577 < Cell angle : gamma (o) = 95.192892 95.135809 < Cell volume : (A**3) = 780.371833 773.203486 --- > Kinetic energy (eV) = 1.381117 1.360575 > Potential energy (eV) = -1532.041748 -1534.126083 > Total energy (eV) = -1530.660632 -1532.765508 > Temperature (K) = 305.279529 300.739119 > C/S temperature (K) = 0.448388 0.581864 > Pressure (GPa) = -0.826218 0.004149 > Cell parameter : a (A) = 8.924774 9.201729 > Cell parameter : b (A) = 9.385752 9.186905 > Cell parameter : c (A) = 9.416450 9.278200 > Cell angle : alpha (o) = 93.055314 94.822245 > Cell angle : beta (o) = 95.548198 94.876867 > Cell angle : gamma (o) = 95.191285 95.136590 > Cell volume : (A**3) = 780.326934 773.201286 5233,5245c5233,5245 < Kinetic energy (eV) = 1.344429 1.360455 < Potential energy (eV) = -1529.095436 -1534.086488 < Total energy (eV) = -1527.751007 -1532.726032 < Temperature (K) = 297.170213 300.712588 < C/S temperature (K) = 0.452630 0.580940 < Pressure (GPa) = -1.049120 -0.003775 < Cell parameter : a (A) = 8.868139 9.199286 < Cell parameter : b (A) = 9.600678 9.190009 < Cell parameter : c (A) = 9.324379 9.278492 < Cell angle : alpha (o) = 93.115903 94.808810 < Cell angle : beta (o) = 94.695041 94.875222 < Cell angle : gamma (o) = 96.096934 95.142981 < Cell volume : (A**3) = 785.145832 773.292608 --- > Kinetic energy (eV) = 1.344594 1.360456 > Potential energy (eV) = -1529.097578 -1534.088557 > Total energy (eV) = -1527.752984 -1532.728101 > Temperature (K) = 297.206619 300.712757 > C/S temperature (K) = 0.452269 0.580897 > Pressure (GPa) = -1.049973 -0.003743 > Cell parameter : a (A) = 8.868265 9.199240 > Cell parameter : b (A) = 9.600201 9.189989 > Cell parameter : c (A) = 9.324689 9.278547 > Cell angle : alpha (o) = 93.115688 94.809509 > Cell angle : beta (o) = 94.697538 94.875529 > Cell angle : gamma (o) = 96.094294 95.143737 > Cell volume : (A**3) = 785.145270 773.290420 5248,5260c5248,5260 < Kinetic energy (eV) = 1.300216 1.360009 < Potential energy (eV) = -1529.924553 -1534.055658 < Total energy (eV) = -1528.624337 -1532.695649 < Temperature (K) = 287.397398 300.613957 < C/S temperature (K) = 0.493239 0.580291 < Pressure (GPa) = -0.761375 -0.009409 < Cell parameter : a (A) = 8.840877 9.196631 < Cell parameter : b (A) = 9.684961 9.193675 < Cell parameter : c (A) = 9.243293 9.278231 < Cell angle : alpha (o) = 94.043191 94.803138 < Cell angle : beta (o) = 94.290559 94.870892 < Cell angle : gamma (o) = 97.127175 95.157679 < Cell volume : (A**3) = 780.577051 773.346567 --- > Kinetic energy (eV) = 1.300321 1.360011 > Potential energy (eV) = -1529.911560 -1534.057617 > Total energy (eV) = -1528.611239 -1532.697606 > Temperature (K) = 287.420576 300.614297 > C/S temperature (K) = 0.493256 0.580248 > Pressure (GPa) = -0.764741 -0.009401 > Cell parameter : a (A) = 8.840970 9.196586 > Cell parameter : b (A) = 9.685072 9.193657 > Cell parameter : c (A) = 9.243492 9.278288 > Cell angle : alpha (o) = 94.040731 94.803814 > Cell angle : beta (o) = 94.291830 94.871205 > Cell angle : gamma (o) = 97.125876 95.158420 > Cell volume : (A**3) = 780.614570 773.344673 5263,5275c5263,5275 < Kinetic energy (eV) = 1.298679 1.359558 < Potential energy (eV) = -1533.918188 -1534.054648 < Total energy (eV) = -1532.619508 -1532.695090 < Temperature (K) = 287.057779 300.514279 < C/S temperature (K) = 0.556275 0.580114 < Pressure (GPa) = -0.047906 -0.009828 < Cell parameter : a (A) = 8.826841 9.193912 < Cell parameter : b (A) = 9.604825 9.196698 < Cell parameter : c (A) = 9.231241 9.277886 < Cell angle : alpha (o) = 95.449248 94.807889 < Cell angle : beta (o) = 94.279029 94.866540 < Cell angle : gamma (o) = 97.505818 95.174945 < Cell volume : (A**3) = 769.406355 773.317595 --- > Kinetic energy (eV) = 1.298576 1.359559 > Potential energy (eV) = -1533.900557 -1534.056462 > Total energy (eV) = -1532.601981 -1532.696903 > Temperature (K) = 287.034828 300.514448 > C/S temperature (K) = 0.555928 0.580069 > Pressure (GPa) = -0.052276 -0.009852 > Cell parameter : a (A) = 8.826852 9.193867 > Cell parameter : b (A) = 9.605434 9.196684 > Cell parameter : c (A) = 9.231177 9.277941 > Cell angle : alpha (o) = 95.446232 94.808538 > Cell angle : beta (o) = 94.279605 94.866855 > Cell angle : gamma (o) = 97.507546 95.175693 > Cell volume : (A**3) = 769.451243 773.316045 5278,5290c5278,5290 < Kinetic energy (eV) = 1.362659 1.359581 < Potential energy (eV) = -1537.397614 -1534.079049 < Total energy (eV) = -1536.034955 -1532.719468 < Temperature (K) = 301.199746 300.519282 < C/S temperature (K) = 0.562016 0.579982 < Pressure (GPa) = 1.157188 -0.001451 < Cell parameter : a (A) = 8.840631 9.191333 < Cell parameter : b (A) = 9.399664 9.198180 < Cell parameter : c (A) = 9.292000 9.277989 < Cell angle : alpha (o) = 96.611718 94.821056 < Cell angle : beta (o) = 94.333908 94.862652 < Cell angle : gamma (o) = 96.876538 95.187365 < Cell volume : (A**3) = 758.370515 773.208492 --- > Kinetic energy (eV) = 1.362290 1.359579 > Potential energy (eV) = -1537.389467 -1534.080790 > Total energy (eV) = -1536.027177 -1532.721212 > Temperature (K) = 301.118157 300.518854 > C/S temperature (K) = 0.562181 0.579939 > Pressure (GPa) = 1.154275 -0.001497 > Cell parameter : a (A) = 8.840388 9.191287 > Cell parameter : b (A) = 9.400451 9.198172 > Cell parameter : c (A) = 9.291737 9.278042 > Cell angle : alpha (o) = 96.610256 94.821689 > Cell angle : beta (o) = 94.334988 94.862973 > Cell angle : gamma (o) = 96.880653 95.188138 > Cell volume : (A**3) = 758.385664 773.207064 5293,5305c5293,5305 < Kinetic energy (eV) = 1.432660 1.360110 < Potential energy (eV) = -1537.809654 -1534.106082 < Total energy (eV) = -1536.376994 -1532.745972 < Temperature (K) = 316.672584 300.636335 < C/S temperature (K) = 0.505015 0.579439 < Pressure (GPa) = 1.610186 0.010224 < Cell parameter : a (A) = 8.940104 9.189512 < Cell parameter : b (A) = 9.173334 9.198000 < Cell parameter : c (A) = 9.377714 9.278711 < Cell angle : alpha (o) = 96.932438 94.836356 < Cell angle : beta (o) = 94.063116 94.856858 < Cell angle : gamma (o) = 95.751966 95.191456 < Cell volume : (A**3) = 756.921438 773.090470 --- > Kinetic energy (eV) = 1.432735 1.360109 > Potential energy (eV) = -1537.813135 -1534.107836 > Total energy (eV) = -1536.380400 -1532.747727 > Temperature (K) = 316.689222 300.636031 > C/S temperature (K) = 0.505022 0.579396 > Pressure (GPa) = 1.613689 0.010204 > Cell parameter : a (A) = 8.939433 9.189462 > Cell parameter : b (A) = 9.173949 9.197996 > Cell parameter : c (A) = 9.377483 9.278763 > Cell angle : alpha (o) = 96.933637 94.836993 > Cell angle : beta (o) = 94.065591 94.857195 > Cell angle : gamma (o) = 95.755475 95.192249 > Cell volume : (A**3) = 756.886633 773.088800 5308,5320c5308,5320 < Kinetic energy (eV) = 1.397659 1.360380 < Potential energy (eV) = -1535.413379 -1534.115487 < Total energy (eV) = -1534.015720 -1532.755107 < Temperature (K) = 308.936021 300.696045 < C/S temperature (K) = 0.470936 0.578658 < Pressure (GPa) = 0.352137 0.012536 < Cell parameter : a (A) = 9.157331 9.189281 < Cell parameter : b (A) = 9.013678 9.196673 < Cell parameter : c (A) = 9.424367 9.279759 < Cell angle : alpha (o) = 96.371273 94.847398 < Cell angle : beta (o) = 93.448935 94.846729 < Cell angle : gamma (o) = 95.092148 95.190742 < Cell volume : (A**3) = 768.114958 773.054675 --- > Kinetic energy (eV) = 1.397712 1.360379 > Potential energy (eV) = -1535.425641 -1534.117317 > Total energy (eV) = -1534.027929 -1532.756937 > Temperature (K) = 308.947837 300.695828 > C/S temperature (K) = 0.471144 0.578617 > Pressure (GPa) = 0.358060 0.012559 > Cell parameter : a (A) = 9.156353 9.189224 > Cell parameter : b (A) = 9.014029 9.196673 > Cell parameter : c (A) = 9.424384 9.279810 > Cell angle : alpha (o) = 96.374299 94.848053 > Cell angle : beta (o) = 93.451901 94.847085 > Cell angle : gamma (o) = 95.092789 95.191534 > Cell volume : (A**3) = 768.055726 773.052591 5323,5335c5323,5335 < Kinetic energy (eV) = 1.376842 1.360498 < Potential energy (eV) = -1531.334655 -1534.095624 < Total energy (eV) = -1529.957813 -1532.735126 < Temperature (K) = 304.334734 300.722036 < C/S temperature (K) = 0.446736 0.577716 < Pressure (GPa) = -1.074502 0.004542 < Cell parameter : a (A) = 9.427825 9.190985 < Cell parameter : b (A) = 8.928841 9.194760 < Cell parameter : c (A) = 9.397344 9.280599 < Cell angle : alpha (o) = 95.450444 94.851706 < Cell angle : beta (o) = 93.017063 94.833660 < Cell angle : gamma (o) = 95.363807 95.191978 < Cell volume : (A**3) = 782.527901 773.122341 --- > Kinetic energy (eV) = 1.376944 1.360498 > Potential energy (eV) = -1531.347735 -1534.097534 > Total energy (eV) = -1529.970790 -1532.737036 > Temperature (K) = 304.357343 300.721982 > C/S temperature (K) = 0.446770 0.577675 > Pressure (GPa) = -1.072416 0.004579 > Cell parameter : a (A) = 9.426938 9.190922 > Cell parameter : b (A) = 8.929035 9.194761 > Cell parameter : c (A) = 9.397624 9.280652 > Cell angle : alpha (o) = 95.453527 94.852378 > Cell angle : beta (o) = 93.018519 94.834024 > Cell angle : gamma (o) = 95.361902 95.192750 > Cell volume : (A**3) = 782.491624 773.120012 5338,5350c5338,5350 < Kinetic energy (eV) = 1.336721 1.360329 < Potential energy (eV) = -1528.707312 -1534.057409 < Total energy (eV) = -1527.370591 -1532.697080 < Temperature (K) = 295.466397 300.684762 < C/S temperature (K) = 0.468440 0.576941 < Pressure (GPa) = -1.477998 -0.006003 < Cell parameter : a (A) = 9.632345 9.194115 < Cell parameter : b (A) = 8.884805 9.192562 < Cell parameter : c (A) = 9.316707 9.280855 < Cell angle : alpha (o) = 94.731967 94.850856 < Cell angle : beta (o) = 93.313464 94.822878 < Cell angle : gamma (o) = 96.315344 95.199945 < Cell volume : (A**3) = 787.996047 773.227828 --- > Kinetic energy (eV) = 1.336904 1.360330 > Potential energy (eV) = -1528.707965 -1534.059310 > Total energy (eV) = -1527.371061 -1532.698980 > Temperature (K) = 295.506868 300.684995 > C/S temperature (K) = 0.468220 0.576899 > Pressure (GPa) = -1.479612 -0.005979 > Cell parameter : a (A) = 9.631920 9.194050 > Cell parameter : b (A) = 8.884932 9.192564 > Cell parameter : c (A) = 9.317046 9.280910 > Cell angle : alpha (o) = 94.734008 94.851538 > Cell angle : beta (o) = 93.312309 94.823231 > Cell angle : gamma (o) = 96.312853 95.200694 > Cell volume : (A**3) = 788.003751 773.225571 5353,5365c5353,5365 < Kinetic energy (eV) = 1.296378 1.359879 < Potential energy (eV) = -1530.202614 -1534.030263 < Total energy (eV) = -1528.906236 -1532.670384 < Temperature (K) = 286.549129 300.585215 < C/S temperature (K) = 0.488492 0.576318 < Pressure (GPa) = -0.867750 -0.012129 < Cell parameter : a (A) = 9.680452 9.197540 < Cell parameter : b (A) = 8.852414 9.190167 < Cell parameter : c (A) = 9.244194 9.280597 < Cell angle : alpha (o) = 94.444587 94.847995 < Cell angle : beta (o) = 94.399431 94.819896 < Cell angle : gamma (o) = 97.251338 95.214392 < Cell volume : (A**3) = 780.483898 773.278927 --- > Kinetic energy (eV) = 1.296464 1.359881 > Potential energy (eV) = -1530.188085 -1534.032048 > Total energy (eV) = -1528.891622 -1532.672167 > Temperature (K) = 286.568049 300.585580 > C/S temperature (K) = 0.488484 0.576276 > Pressure (GPa) = -0.870825 -0.012126 > Cell parameter : a (A) = 9.680636 9.197476 > Cell parameter : b (A) = 8.852496 9.190169 > Cell parameter : c (A) = 9.244341 9.280652 > Cell angle : alpha (o) = 94.445522 94.848679 > Cell angle : beta (o) = 94.396312 94.820225 > Cell angle : gamma (o) = 97.250645 95.215131 > Cell volume : (A**3) = 780.522203 773.276956 5368,5380c5368,5380 < Kinetic energy (eV) = 1.304402 1.359491 < Potential energy (eV) = -1534.460512 -1534.033271 < Total energy (eV) = -1533.156110 -1532.673780 < Temperature (K) = 288.322622 300.499463 < C/S temperature (K) = 0.582458 0.576361 < Pressure (GPa) = 0.430040 -0.009270 < Cell parameter : a (A) = 9.558889 9.200067 < Cell parameter : b (A) = 8.827590 9.187631 < Cell parameter : c (A) = 9.237376 9.280295 < Cell angle : alpha (o) = 94.474804 94.845386 < Cell angle : beta (o) = 95.793302 94.826703 < Cell angle : gamma (o) = 97.433880 95.229913 < Cell volume : (A**3) = 765.684315 773.225818 --- > Kinetic energy (eV) = 1.304245 1.359492 > Potential energy (eV) = -1534.443510 -1534.034925 > Total energy (eV) = -1533.139265 -1532.675434 > Temperature (K) = 288.288039 300.499583 > C/S temperature (K) = 0.582266 0.576318 > Pressure (GPa) = 0.426069 -0.009295 > Cell parameter : a (A) = 9.559562 9.200008 > Cell parameter : b (A) = 8.827572 9.187633 > Cell parameter : c (A) = 9.237234 9.280349 > Cell angle : alpha (o) = 94.475370 94.846069 > Cell angle : beta (o) = 95.790180 94.827008 > Cell angle : gamma (o) = 97.436389 95.230664 > Cell volume : (A**3) = 765.724274 773.224140 5383,5395c5383,5395 < Kinetic energy (eV) = 1.382222 1.359649 < Potential energy (eV) = -1537.576495 -1534.057877 < Total energy (eV) = -1536.194273 -1532.698228 < Temperature (K) = 305.523897 300.534355 < C/S temperature (K) = 0.560012 0.576247 < Pressure (GPa) = 1.733347 0.002700 < Cell parameter : a (A) = 9.337290 9.201020 < Cell parameter : b (A) = 8.847831 9.185272 < Cell parameter : c (A) = 9.304828 9.280465 < Cell angle : alpha (o) = 94.475600 94.842818 < Cell angle : beta (o) = 96.773923 94.840226 < Cell angle : gamma (o) = 96.653627 95.239800 < Cell volume : (A**3) = 754.924612 773.098726 --- > Kinetic energy (eV) = 1.381811 1.359647 > Potential energy (eV) = -1537.570590 -1534.059479 > Total energy (eV) = -1536.188778 -1532.699832 > Temperature (K) = 305.433143 300.533844 > C/S temperature (K) = 0.560401 0.576208 > Pressure (GPa) = 1.730931 0.002658 > Cell parameter : a (A) = 9.338112 9.200968 > Cell parameter : b (A) = 8.847534 9.185271 > Cell parameter : c (A) = 9.304525 9.280517 > Cell angle : alpha (o) = 94.477055 94.843506 > Cell angle : beta (o) = 96.772873 94.840521 > Cell angle : gamma (o) = 96.658125 95.240577 > Cell volume : (A**3) = 754.933456 773.097121 5398,5410c5398,5410 < Kinetic energy (eV) = 1.422757 1.360084 < Potential energy (eV) = -1537.570324 -1534.082101 < Total energy (eV) = -1536.147567 -1532.722017 < Temperature (K) = 314.483586 300.630556 < C/S temperature (K) = 0.509350 0.575786 < Pressure (GPa) = 1.458345 0.012728 < Cell parameter : a (A) = 9.126620 9.200507 < Cell parameter : b (A) = 8.975838 9.183827 < Cell parameter : c (A) = 9.396477 9.281265 < Cell angle : alpha (o) = 94.098850 94.837687 < Cell angle : beta (o) = 96.847295 94.854068 < Cell angle : gamma (o) = 95.567634 95.242060 < Cell volume : (A**3) = 757.964006 772.994349 --- > Kinetic energy (eV) = 1.422927 1.360083 > Potential energy (eV) = -1537.575824 -1534.083729 > Total energy (eV) = -1536.152897 -1532.723646 > Temperature (K) = 314.521268 300.630309 > C/S temperature (K) = 0.509170 0.575745 > Pressure (GPa) = 1.462192 0.012714 > Cell parameter : a (A) = 9.127241 9.200459 > Cell parameter : b (A) = 8.975110 9.183822 > Cell parameter : c (A) = 9.396261 9.281315 > Cell angle : alpha (o) = 94.101837 94.838391 > Cell angle : beta (o) = 96.849086 94.854373 > Cell angle : gamma (o) = 95.570861 95.242855 > Cell volume : (A**3) = 757.925703 772.992490 5413,5425c5413,5425 < Kinetic energy (eV) = 1.393328 1.360312 < Potential energy (eV) = -1534.819921 -1534.087155 < Total energy (eV) = -1533.426593 -1532.726843 < Temperature (K) = 307.978822 300.680887 < C/S temperature (K) = 0.463748 0.575019 < Pressure (GPa) = -0.289354 0.010420 < Cell parameter : a (A) = 8.989487 9.199061 < Cell parameter : b (A) = 9.216932 9.184054 < Cell parameter : c (A) = 9.438845 9.282344 < Cell angle : alpha (o) = 93.438865 94.828106 < Cell angle : beta (o) = 96.119543 94.862735 < Cell angle : gamma (o) = 95.093870 95.241045 < Cell volume : (A**3) = 772.625927 772.991825 --- > Kinetic energy (eV) = 1.393396 1.360311 > Potential energy (eV) = -1534.833412 -1534.088864 > Total energy (eV) = -1533.440015 -1532.728553 > Temperature (K) = 307.993829 300.680744 > C/S temperature (K) = 0.463793 0.574979 > Pressure (GPa) = -0.283980 0.010442 > Cell parameter : a (A) = 8.989833 9.199016 > Cell parameter : b (A) = 9.215940 9.184042 > Cell parameter : c (A) = 9.438895 9.282394 > Cell angle : alpha (o) = 93.442096 94.828827 > Cell angle : beta (o) = 96.122977 94.863062 > Cell angle : gamma (o) = 95.093955 95.241835 > Cell volume : (A**3) = 772.568144 772.989584 5428,5440c5428,5440 < Kinetic energy (eV) = 1.372075 1.360392 < Potential energy (eV) = -1530.813133 -1534.064882 < Total energy (eV) = -1529.441058 -1532.704490 < Temperature (K) = 303.280899 300.698574 < C/S temperature (K) = 0.444598 0.574131 < Pressure (GPa) = -1.442261 0.000369 < Cell parameter : a (A) = 8.912099 9.197109 < Cell parameter : b (A) = 9.481070 9.186074 < Cell parameter : c (A) = 9.395523 9.283114 < Cell angle : alpha (o) = 93.071900 94.816159 < Cell angle : beta (o) = 95.169209 94.864820 < Cell angle : gamma (o) = 95.545713 95.243118 < Cell volume : (A**3) = 785.401277 773.076243 --- > Kinetic energy (eV) = 1.372203 1.360392 > Potential energy (eV) = -1530.824340 -1534.066656 > Total energy (eV) = -1529.452137 -1532.706264 > Temperature (K) = 303.309311 300.698626 > C/S temperature (K) = 0.444650 0.574092 > Pressure (GPa) = -1.440317 0.000404 > Cell parameter : a (A) = 8.912276 9.197066 > Cell parameter : b (A) = 9.480232 9.186057 > Cell parameter : c (A) = 9.395807 9.283166 > Cell angle : alpha (o) = 93.073311 94.816885 > Cell angle : beta (o) = 95.172436 94.865166 > Cell angle : gamma (o) = 95.543425 95.243887 > Cell volume : (A**3) = 785.368824 773.073797 5443,5455c5443,5455 < Kinetic energy (eV) = 1.328980 1.360180 < Potential energy (eV) = -1528.927144 -1534.030168 < Total energy (eV) = -1527.598164 -1532.669988 < Temperature (K) = 293.755292 300.651660 < C/S temperature (K) = 0.484259 0.573524 < Pressure (GPa) = -1.274008 -0.008242 < Cell parameter : a (A) = 8.862555 9.194849 < Cell parameter : b (A) = 9.652191 9.189224 < Cell parameter : c (A) = 9.300070 9.283229 < Cell angle : alpha (o) = 93.484092 94.807159 < Cell angle : beta (o) = 94.510854 94.862429 < Cell angle : gamma (o) = 96.558914 95.252009 < Cell volume : (A**3) = 785.944783 773.163193 --- > Kinetic energy (eV) = 1.329162 1.360181 > Potential energy (eV) = -1528.923345 -1534.031904 > Total energy (eV) = -1527.594183 -1532.671723 > Temperature (K) = 293.795552 300.651983 > C/S temperature (K) = 0.484103 0.573484 > Pressure (GPa) = -1.275429 -0.008217 > Cell parameter : a (A) = 8.862662 9.194806 > Cell parameter : b (A) = 9.651876 9.189204 > Cell parameter : c (A) = 9.300376 9.283282 > Cell angle : alpha (o) = 93.482799 94.807871 > Cell angle : beta (o) = 94.512845 94.862786 > Cell angle : gamma (o) = 96.556491 95.252755 > Cell volume : (A**3) = 785.957358 773.160848 5458,5470c5458,5470 < Kinetic energy (eV) = 1.292818 1.359727 < Potential energy (eV) = -1531.170004 -1534.010972 < Total energy (eV) = -1529.877187 -1532.651245 < Temperature (K) = 285.762095 300.551730 < C/S temperature (K) = 0.494386 0.572993 < Pressure (GPa) = -0.340627 -0.010585 < Cell parameter : a (A) = 8.826700 9.192378 < Cell parameter : b (A) = 9.663809 9.192409 < Cell parameter : c (A) = 9.229820 9.282871 < Cell angle : alpha (o) = 94.638714 94.806028 < Cell angle : beta (o) = 94.300597 94.858658 < Cell angle : gamma (o) = 97.398154 95.266412 < Cell volume : (A**3) = 775.277821 773.177385 --- > Kinetic energy (eV) = 1.292862 1.359729 > Potential energy (eV) = -1531.152133 -1534.012577 > Total energy (eV) = -1529.859271 -1532.652848 > Temperature (K) = 285.771946 300.552117 > C/S temperature (K) = 0.494035 0.572951 > Pressure (GPa) = -0.344310 -0.010584 > Cell parameter : a (A) = 8.826769 9.192336 > Cell parameter : b (A) = 9.664136 9.192392 > Cell parameter : c (A) = 9.229929 9.282924 > Cell angle : alpha (o) = 94.635657 94.806715 > Cell angle : beta (o) = 94.301394 94.859018 > Cell angle : gamma (o) = 97.398031 95.267153 > Cell volume : (A**3) = 775.322442 773.175355 5473,5485c5473,5485 < Kinetic energy (eV) = 1.311443 1.359406 < Potential energy (eV) = -1535.467306 -1534.020681 < Total energy (eV) = -1534.155863 -1532.661275 < Temperature (K) = 289.879051 300.480579 < C/S temperature (K) = 0.591360 0.573115 < Pressure (GPa) = 0.804582 -0.005336 < Cell parameter : a (A) = 8.812555 9.189846 < Cell parameter : b (A) = 9.523784 9.194618 < Cell parameter : c (A) = 9.241447 9.282594 < Cell angle : alpha (o) = 95.988968 94.813914 < Cell angle : beta (o) = 94.366284 94.855375 < Cell angle : gamma (o) = 97.384181 95.280531 < Cell volume : (A**3) = 761.834336 773.101765 --- > Kinetic energy (eV) = 1.311237 1.359406 > Potential energy (eV) = -1535.450412 -1534.022163 > Total energy (eV) = -1534.139175 -1532.662757 > Temperature (K) = 289.833566 300.480660 > C/S temperature (K) = 0.591278 0.573073 > Pressure (GPa) = 0.799473 -0.005369 > Cell parameter : a (A) = 8.812499 9.189804 > Cell parameter : b (A) = 9.524570 9.194606 > Cell parameter : c (A) = 9.241295 9.282646 > Cell angle : alpha (o) = 95.986292 94.814579 > Cell angle : beta (o) = 94.366789 94.855737 > Cell angle : gamma (o) = 97.387394 95.281288 > Cell volume : (A**3) = 761.877363 773.100035 5488,5500c5488,5500 < Kinetic energy (eV) = 1.402485 1.359691 < Potential energy (eV) = -1537.976583 -1534.046879 < Total energy (eV) = -1536.574098 -1532.687188 < Temperature (K) = 310.002792 300.543640 < C/S temperature (K) = 0.537529 0.572880 < Pressure (GPa) = 1.595128 0.005217 < Cell parameter : a (A) = 8.858676 9.187653 < Cell parameter : b (A) = 9.306124 9.195357 < Cell parameter : c (A) = 9.324900 9.282875 < Cell angle : alpha (o) = 96.825068 94.827233 < Cell angle : beta (o) = 94.333251 94.851918 < Cell angle : gamma (o) = 96.469288 95.288403 < Cell volume : (A**3) = 755.347591 772.984187 --- > Kinetic energy (eV) = 1.402076 1.359689 > Potential energy (eV) = -1537.972664 -1534.048325 > Total energy (eV) = -1536.570587 -1532.688636 > Temperature (K) = 309.912453 300.543122 > C/S temperature (K) = 0.538469 0.572844 > Pressure (GPa) = 1.593339 0.005172 > Cell parameter : a (A) = 8.858263 9.187608 > Cell parameter : b (A) = 9.306960 9.195350 > Cell parameter : c (A) = 9.324623 9.282924 > Cell angle : alpha (o) = 96.824768 94.827891 > Cell angle : beta (o) = 94.334802 94.852287 > Cell angle : gamma (o) = 96.473961 95.289187 > Cell volume : (A**3) = 755.348793 772.982477 5503,5515c5503,5515 < Kinetic energy (eV) = 1.416765 1.360066 < Potential energy (eV) = -1537.303935 -1534.068307 < Total energy (eV) = -1535.887169 -1532.708241 < Temperature (K) = 313.159295 300.626638 < C/S temperature (K) = 0.511740 0.572478 < Pressure (GPa) = 0.925441 0.011229 < Cell parameter : a (A) = 9.013759 9.186509 < Cell parameter : b (A) = 9.109123 9.194789 < Cell parameter : c (A) = 9.411897 9.283723 < Cell angle : alpha (o) = 96.747046 94.839864 < Cell angle : beta (o) = 93.909049 94.845715 < Cell angle : gamma (o) = 95.436667 95.289379 < Cell volume : (A**3) = 761.520491 772.908768 --- > Kinetic energy (eV) = 1.416951 1.360065 > Potential energy (eV) = -1537.311605 -1534.069794 > Total energy (eV) = -1535.894654 -1532.709729 > Temperature (K) = 313.200372 300.626394 > C/S temperature (K) = 0.511783 0.572442 > Pressure (GPa) = 0.931051 0.011222 > Cell parameter : a (A) = 9.012867 9.186459 > Cell parameter : b (A) = 9.109684 9.194787 > Cell parameter : c (A) = 9.411739 9.283772 > Cell angle : alpha (o) = 96.749483 94.840534 > Cell angle : beta (o) = 93.911973 94.846101 > Cell angle : gamma (o) = 95.439362 95.290175 > Cell volume : (A**3) = 761.468217 772.906725 5518,5530c5518,5530 < Kinetic energy (eV) = 1.392488 1.360278 < Potential energy (eV) = -1534.012365 -1534.067941 < Total energy (eV) = -1532.619877 -1532.707663 < Temperature (K) = 307.793026 300.673477 < C/S temperature (K) = 0.454700 0.571708 < Pressure (GPa) = -0.550785 0.007358 < Cell parameter : a (A) = 9.262812 9.187007 < Cell parameter : b (A) = 8.979473 9.193382 < Cell parameter : c (A) = 9.431640 9.284690 < Cell angle : alpha (o) = 95.975760 94.847288 < Cell angle : beta (o) = 93.306076 94.835652 < Cell angle : gamma (o) = 95.139279 95.288398 < Cell volume : (A**3) = 775.299546 772.924394 --- > Kinetic energy (eV) = 1.392563 1.360278 > Potential energy (eV) = -1534.027737 -1534.069519 > Total energy (eV) = -1532.635174 -1532.709241 > Temperature (K) = 307.809609 300.673343 > C/S temperature (K) = 0.454788 0.571673 > Pressure (GPa) = -0.544913 0.007389 > Cell parameter : a (A) = 9.261711 9.186951 > Cell parameter : b (A) = 8.979764 9.193381 > Cell parameter : c (A) = 9.431759 9.284739 > Cell angle : alpha (o) = 95.979351 94.847977 > Cell angle : beta (o) = 93.308695 94.836052 > Cell angle : gamma (o) = 95.138612 95.289184 > Cell volume : (A**3) = 775.235379 772.921945 5533,5545c5533,5545 < Kinetic energy (eV) = 1.365896 1.360315 < Potential energy (eV) = -1530.028711 -1534.041713 < Total energy (eV) = -1528.662815 -1532.681398 < Temperature (K) = 301.915314 300.681541 < C/S temperature (K) = 0.441005 0.570859 < Pressure (GPa) = -1.247015 -0.000877 < Cell parameter : a (A) = 9.511975 9.189117 < Cell parameter : b (A) = 8.904350 9.191505 < Cell parameter : c (A) = 9.370143 9.285245 < Cell angle : alpha (o) = 95.106013 94.848968 < Cell angle : beta (o) = 93.123576 94.824534 < Cell angle : gamma (o) = 95.744758 95.291361 < Cell volume : (A**3) = 784.901492 773.002168 --- > Kinetic energy (eV) = 1.366050 1.360315 > Potential energy (eV) = -1530.039563 -1534.043350 > Total energy (eV) = -1528.673513 -1532.683035 > Temperature (K) = 301.949237 300.681628 > C/S temperature (K) = 0.441205 0.570826 > Pressure (GPa) = -1.245937 -0.000840 > Cell parameter : a (A) = 9.511144 9.189056 > Cell parameter : b (A) = 8.904519 9.191506 > Cell parameter : c (A) = 9.370476 9.285296 > Cell angle : alpha (o) = 95.108969 94.849672 > Cell angle : beta (o) = 93.123924 94.824934 > Cell angle : gamma (o) = 95.741992 95.292124 > Cell volume : (A**3) = 784.875607 772.999567 5548,5560c5548,5560 < Kinetic energy (eV) = 1.318337 1.360044 < Potential energy (eV) = -1528.834140 -1534.008115 < Total energy (eV) = -1527.515803 -1532.648071 < Temperature (K) = 291.402844 300.621678 < C/S temperature (K) = 0.496529 0.570379 < Pressure (GPa) = -1.002578 -0.007341 < Cell parameter : a (A) = 9.657281 9.192138 < Cell parameter : b (A) = 8.860573 9.189370 < Cell parameter : c (A) = 9.279643 9.285209 < Cell angle : alpha (o) = 94.575295 94.847202 < Cell angle : beta (o) = 93.743560 94.817560 < Cell angle : gamma (o) = 96.785229 95.300999 < Cell volume : (A**3) = 783.733634 773.071403 --- > Kinetic energy (eV) = 1.318523 1.360046 > Potential energy (eV) = -1528.828149 -1534.009704 > Total energy (eV) = -1527.509626 -1532.649658 > Temperature (K) = 291.443913 300.622030 > C/S temperature (K) = 0.496602 0.570347 > Pressure (GPa) = -1.005313 -0.007321 > Cell parameter : a (A) = 9.657066 9.192075 > Cell parameter : b (A) = 8.860708 9.189371 > Cell parameter : c (A) = 9.279944 9.285261 > Cell angle : alpha (o) = 94.576907 94.847912 > Cell angle : beta (o) = 93.741215 94.817943 > Cell angle : gamma (o) = 96.782883 95.301742 > Cell volume : (A**3) = 783.758107 773.068977 5563,5575c5563,5575 < Kinetic energy (eV) = 1.290410 1.359598 < Potential energy (eV) = -1531.767143 -1533.993750 < Total energy (eV) = -1530.476732 -1532.634153 < Temperature (K) = 285.230011 300.523013 < C/S temperature (K) = 0.500806 0.569933 < Pressure (GPa) = -0.294539 -0.009277 < Cell parameter : a (A) = 9.642530 9.195025 < Cell parameter : b (A) = 8.833924 9.187092 < Cell parameter : c (A) = 9.233389 9.284877 < Cell angle : alpha (o) = 94.458241 94.844709 < Cell angle : beta (o) = 94.994841 94.818697 < Cell angle : gamma (o) = 97.490649 95.315035 < Cell volume : (A**3) = 773.673418 773.075262 --- > Kinetic energy (eV) = 1.290410 1.359599 > Potential energy (eV) = -1531.748312 -1533.995208 > Total energy (eV) = -1530.457902 -1532.635609 > Temperature (K) = 285.229863 300.523362 > C/S temperature (K) = 0.500664 0.569900 > Pressure (GPa) = -0.298970 -0.009285 > Cell parameter : a (A) = 9.642975 9.194966 > Cell parameter : b (A) = 8.834015 9.187094 > Cell parameter : c (A) = 9.233430 9.284929 > Cell angle : alpha (o) = 94.458840 94.845418 > Cell angle : beta (o) = 94.991210 94.819053 > Cell angle : gamma (o) = 97.491131 95.315777 > Cell volume : (A**3) = 773.723793 773.073174 5578,5590c5578,5590 < Kinetic energy (eV) = 1.323889 1.359370 < Potential energy (eV) = -1536.075902 -1534.007012 < Total energy (eV) = -1534.752013 -1532.647642 < Temperature (K) = 292.630060 300.472740 < C/S temperature (K) = 0.597762 0.570111 < Pressure (GPa) = 0.750523 -0.004586 < Cell parameter : a (A) = 9.480366 9.196842 < Cell parameter : b (A) = 8.828260 9.184806 < Cell parameter : c (A) = 9.266566 9.284760 < Cell angle : alpha (o) = 94.535331 94.842738 < Cell angle : beta (o) = 96.262139 94.827890 < Cell angle : gamma (o) = 97.261076 95.327430 < Cell volume : (A**3) = 761.357730 773.000628 --- > Kinetic energy (eV) = 1.323608 1.359370 > Potential energy (eV) = -1536.060883 -1534.008365 > Total energy (eV) = -1534.737275 -1532.648995 > Temperature (K) = 292.568027 300.472691 > C/S temperature (K) = 0.597780 0.570078 > Pressure (GPa) = 0.745920 -0.004624 > Cell parameter : a (A) = 9.481216 9.196789 > Cell parameter : b (A) = 8.828175 9.184807 > Cell parameter : c (A) = 9.266318 9.284810 > Cell angle : alpha (o) = 94.536004 94.843447 > Cell angle : beta (o) = 96.259561 94.828229 > Cell angle : gamma (o) = 97.264929 95.328192 > Cell volume : (A**3) = 761.394520 772.998788 5593,5605c5593,5605 < Kinetic energy (eV) = 1.419589 1.359751 < Potential energy (eV) = -1538.047484 -1534.032585 < Total energy (eV) = -1536.627895 -1532.672834 < Temperature (K) = 313.783470 300.556985 < C/S temperature (K) = 0.525761 0.569830 < Pressure (GPa) = 1.583055 0.005427 < Cell parameter : a (A) = 9.252535 9.197195 < Cell parameter : b (A) = 8.885234 9.182910 < Cell parameter : c (A) = 9.352039 9.285186 < Cell angle : alpha (o) = 94.425717 94.840099 < Cell angle : beta (o) = 96.877806 94.840865 < Cell angle : gamma (o) = 96.236226 95.333182 < Cell volume : (A**3) = 755.616380 772.890601 --- > Kinetic energy (eV) = 1.419293 1.359749 > Potential energy (eV) = -1538.046172 -1534.033921 > Total energy (eV) = -1536.626879 -1532.674172 > Temperature (K) = 313.717947 300.556522 > C/S temperature (K) = 0.526072 0.569799 > Pressure (GPa) = 1.583279 0.005391 > Cell parameter : a (A) = 9.253362 9.197147 > Cell parameter : b (A) = 8.884740 9.182908 > Cell parameter : c (A) = 9.351702 9.285234 > Cell angle : alpha (o) = 94.427760 94.840816 > Cell angle : beta (o) = 96.878087 94.841202 > Cell angle : gamma (o) = 96.240884 95.333968 > Cell volume : (A**3) = 755.604211 772.888695 5608,5620c5608,5620 < Kinetic energy (eV) = 1.407318 1.360050 < Potential energy (eV) = -1536.886140 -1534.050532 < Total energy (eV) = -1535.478822 -1532.690481 < Temperature (K) = 311.071003 300.623111 < C/S temperature (K) = 0.493932 0.569353 < Pressure (GPa) = 0.879534 0.010877 < Cell parameter : a (A) = 9.061086 9.196339 < Cell parameter : b (A) = 9.054775 9.182104 < Cell parameter : c (A) = 9.423446 9.286055 < Cell angle : alpha (o) = 93.911478 94.834258 < Cell angle : beta (o) = 96.573657 94.851763 < Cell angle : gamma (o) = 95.306627 95.333015 < Cell volume : (A**3) = 762.351131 772.824315 --- > Kinetic energy (eV) = 1.407466 1.360049 > Potential energy (eV) = -1536.895976 -1534.051921 > Total energy (eV) = -1535.488509 -1532.691872 > Temperature (K) = 311.103850 300.622857 > C/S temperature (K) = 0.494035 0.569323 > Pressure (GPa) = 0.885890 0.010881 > Cell parameter : a (A) = 9.061619 9.196295 > Cell parameter : b (A) = 9.053827 9.182096 > Cell parameter : c (A) = 9.423300 9.286102 > Cell angle : alpha (o) = 93.914800 94.834992 > Cell angle : beta (o) = 96.576699 94.852117 > Cell angle : gamma (o) = 95.308636 95.333809 > Cell volume : (A**3) = 762.292957 772.822056 5623,5635c5623,5635 < Kinetic energy (eV) = 1.387152 1.360220 < Potential energy (eV) = -1533.340107 -1534.046092 < Total energy (eV) = -1531.952954 -1532.685872 < Temperature (K) = 306.613627 300.660552 < C/S temperature (K) = 0.457041 0.568651 < Pressure (GPa) = -0.603602 0.006842 < Cell parameter : a (A) = 8.945668 9.194772 < Cell parameter : b (A) = 9.312348 9.182918 < Cell parameter : c (A) = 9.425999 9.286930 < Cell angle : alpha (o) = 93.315511 94.824766 < Cell angle : beta (o) = 95.694865 94.857032 < Cell angle : gamma (o) = 95.218001 95.332296 < Cell volume : (A**3) = 776.347772 772.846337 --- > Kinetic energy (eV) = 1.387244 1.360219 > Potential energy (eV) = -1533.355558 -1534.047569 > Total energy (eV) = -1531.968314 -1532.687350 > Temperature (K) = 306.633981 300.660427 > C/S temperature (K) = 0.457057 0.568621 > Pressure (GPa) = -0.598895 0.006875 > Cell parameter : a (A) = 8.945950 9.194730 > Cell parameter : b (A) = 9.311286 9.182904 > Cell parameter : c (A) = 9.426171 9.286978 > Cell angle : alpha (o) = 93.318109 94.825511 > Cell angle : beta (o) = 95.698808 94.857409 > Cell angle : gamma (o) = 95.216536 95.333076 > Cell volume : (A**3) = 776.291658 772.843741 5638,5650c5638,5650 < Kinetic energy (eV) = 1.356883 1.360199 < Potential energy (eV) = -1529.712057 -1534.019172 < Total energy (eV) = -1528.355174 -1532.658973 < Temperature (K) = 299.922945 300.655970 < C/S temperature (K) = 0.451128 0.567921 < Pressure (GPa) = -1.356197 -0.001705 < Cell parameter : a (A) = 8.885155 9.192849 < Cell parameter : b (A) = 9.554779 9.185228 < Cell parameter : c (A) = 9.358348 9.287374 < Cell angle : alpha (o) = 93.242424 94.814938 < Cell angle : beta (o) = 94.845372 94.856960 < Cell angle : gamma (o) = 95.976174 95.336296 < Cell volume : (A**3) = 785.627763 772.925725 --- > Kinetic energy (eV) = 1.357062 1.360200 > Potential energy (eV) = -1529.719281 -1534.020685 > Total energy (eV) = -1528.362219 -1532.660485 > Temperature (K) = 299.962645 300.656093 > C/S temperature (K) = 0.450644 0.567888 > Pressure (GPa) = -1.356242 -0.001672 > Cell parameter : a (A) = 8.885317 9.192808 > Cell parameter : b (A) = 9.554072 9.185209 > Cell parameter : c (A) = 9.358710 9.287423 > Cell angle : alpha (o) = 93.242428 94.815679 > Cell angle : beta (o) = 94.848474 94.857354 > Cell angle : gamma (o) = 95.972960 95.337050 > Cell volume : (A**3) = 785.615311 772.923067 5653,5665c5653,5665 < Kinetic energy (eV) = 1.310559 1.359893 < Potential energy (eV) = -1529.383112 -1533.990554 < Total energy (eV) = -1528.072553 -1532.630662 < Temperature (K) = 289.683568 300.588239 < C/S temperature (K) = 0.498355 0.567491 < Pressure (GPa) = -1.112217 -0.008565 < Cell parameter : a (A) = 8.848932 9.190726 < Cell parameter : b (A) = 9.675247 9.188253 < Cell parameter : c (A) = 9.272713 9.287283 < Cell angle : alpha (o) = 93.980829 94.809789 < Cell angle : beta (o) = 94.392340 94.854092 < Cell angle : gamma (o) = 97.013079 95.346646 < Cell volume : (A**3) = 783.142124 772.988789 --- > Kinetic energy (eV) = 1.310723 1.359894 > Potential energy (eV) = -1529.372290 -1533.991991 > Total energy (eV) = -1528.061567 -1532.632097 > Temperature (K) = 289.719871 300.588585 > C/S temperature (K) = 0.498306 0.567459 > Pressure (GPa) = -1.115188 -0.008551 > Cell parameter : a (A) = 8.849043 9.190686 > Cell parameter : b (A) = 9.675189 9.188234 > Cell parameter : c (A) = 9.272988 9.287334 > Cell angle : alpha (o) = 93.978139 94.810509 > Cell angle : beta (o) = 94.394017 94.854494 > Cell angle : gamma (o) = 97.010892 95.347383 > Cell volume : (A**3) = 783.175307 772.986353 5668,5680c5668,5680 < Kinetic energy (eV) = 1.292407 1.359479 < Potential energy (eV) = -1532.882975 -1533.983760 < Total energy (eV) = -1531.590568 -1532.624281 < Temperature (K) = 285.671260 300.496724 < C/S temperature (K) = 0.508061 0.567127 < Pressure (GPa) = -0.164032 -0.009653 < Cell parameter : a (A) = 8.821690 9.188462 < Cell parameter : b (A) = 9.625166 9.190933 < Cell parameter : c (A) = 9.234841 9.286961 < Cell angle : alpha (o) = 95.261808 94.812562 < Cell angle : beta (o) = 94.339179 94.850933 < Cell angle : gamma (o) = 97.551096 95.360170 < Cell volume : (A**3) = 770.995332 772.976559 --- > Kinetic energy (eV) = 1.292355 1.359480 > Potential energy (eV) = -1532.862298 -1533.985061 > Total energy (eV) = -1531.569943 -1532.625581 > Temperature (K) = 285.659761 300.496997 > C/S temperature (K) = 0.507694 0.567092 > Pressure (GPa) = -0.168511 -0.009666 > Cell parameter : a (A) = 8.821733 9.188423 > Cell parameter : b (A) = 9.625748 9.190918 > Cell parameter : c (A) = 9.234827 9.287012 > Cell angle : alpha (o) = 95.258126 94.813255 > Cell angle : beta (o) = 94.339894 94.851337 > Cell angle : gamma (o) = 97.552266 95.360910 > Cell volume : (A**3) = 771.046612 772.974452 5683,5695c5683,5695 < Kinetic energy (eV) = 1.337923 1.359347 < Potential energy (eV) = -1536.911374 -1534.001611 < Total energy (eV) = -1535.573451 -1532.642264 < Temperature (K) = 295.732171 300.467672 < C/S temperature (K) = 0.595694 0.567301 < Pressure (GPa) = 1.180728 -0.002560 < Cell parameter : a (A) = 8.819658 9.186213 < Cell parameter : b (A) = 9.437082 9.192434 < Cell parameter : c (A) = 9.273836 9.286881 < Cell angle : alpha (o) = 96.434705 94.822453 < Cell angle : beta (o) = 94.417946 94.848292 < Cell angle : gamma (o) = 97.107757 95.370826 < Cell volume : (A**3) = 757.880531 772.884510 --- > Kinetic energy (eV) = 1.337561 1.359346 > Potential energy (eV) = -1536.898365 -1534.002825 > Total energy (eV) = -1535.560804 -1532.643478 > Temperature (K) = 295.652107 300.467455 > C/S temperature (K) = 0.595861 0.567268 > Pressure (GPa) = 1.176265 -0.002601 > Cell parameter : a (A) = 8.819476 9.186173 > Cell parameter : b (A) = 9.437997 9.192425 > Cell parameter : c (A) = 9.273563 9.286930 > Cell angle : alpha (o) = 96.432461 94.823128 > Cell angle : beta (o) = 94.418950 94.848700 > Cell angle : gamma (o) = 97.112242 95.371589 > Cell volume : (A**3) = 757.910499 772.882599 5698,5710c5698,5710 < Kinetic energy (eV) = 1.432973 1.359793 < Potential energy (eV) = -1538.138527 -1534.026683 < Total energy (eV) = -1536.705554 -1532.666890 < Temperature (K) = 316.741789 300.566303 < C/S temperature (K) = 0.519183 0.567009 < Pressure (GPa) = 1.778441 0.008222 < Cell parameter : a (A) = 8.898921 9.184472 < Cell parameter : b (A) = 9.210931 9.192546 < Cell parameter : c (A) = 9.360258 9.287326 < Cell angle : alpha (o) = 96.880059 94.834924 < Cell angle : beta (o) = 94.247680 94.844652 < Cell angle : gamma (o) = 96.012912 95.374718 < Cell volume : (A**3) = 754.599376 772.773691 --- > Kinetic energy (eV) = 1.432845 1.359792 > Potential energy (eV) = -1538.139813 -1534.027897 > Total energy (eV) = -1536.706968 -1532.668106 > Temperature (K) = 316.713471 300.565916 > C/S temperature (K) = 0.519451 0.566978 > Pressure (GPa) = 1.780109 0.008191 > Cell parameter : a (A) = 8.898276 9.184428 > Cell parameter : b (A) = 9.211736 9.192542 > Cell parameter : c (A) = 9.359962 9.287373 > Cell angle : alpha (o) = 96.880834 94.835599 > Cell angle : beta (o) = 94.250188 94.845073 > Cell angle : gamma (o) = 96.017514 95.375503 > Cell volume : (A**3) = 754.575451 772.771647 5713,5725c5713,5725 < Kinetic energy (eV) = 1.402391 1.360050 < Potential energy (eV) = -1536.331189 -1534.040566 < Total energy (eV) = -1534.928798 -1532.680516 < Temperature (K) = 309.981898 300.623023 < C/S temperature (K) = 0.494476 0.566572 < Pressure (GPa) = 0.511661 0.011142 < Cell parameter : a (A) = 9.099526 9.183960 < Cell parameter : b (A) = 9.041043 9.191633 < Cell parameter : c (A) = 9.426378 9.288164 < Cell angle : alpha (o) = 96.449864 94.844652 < Cell angle : beta (o) = 93.709318 94.837813 < Cell angle : gamma (o) = 95.215161 95.373757 < Cell volume : (A**3) = 765.200379 772.728069 --- > Kinetic energy (eV) = 1.402485 1.360049 > Potential energy (eV) = -1536.343567 -1534.041847 > Total energy (eV) = -1534.941083 -1532.681798 > Temperature (K) = 310.002727 300.622764 > C/S temperature (K) = 0.494601 0.566542 > Pressure (GPa) = 0.518523 0.011153 > Cell parameter : a (A) = 9.098446 9.183910 > Cell parameter : b (A) = 9.041525 9.191632 > Cell parameter : c (A) = 9.426320 9.288210 > Cell angle : alpha (o) = 96.453075 94.845343 > Cell angle : beta (o) = 93.712740 94.838251 > Cell angle : gamma (o) = 95.216599 95.374546 > Cell volume : (A**3) = 765.135072 772.725643 5728,5740c5728,5740 < Kinetic energy (eV) = 1.383287 1.360189 < Potential energy (eV) = -1532.384407 -1534.030648 < Total energy (eV) = -1531.001120 -1532.670459 < Temperature (K) = 305.759245 300.653779 < C/S temperature (K) = 0.455441 0.565907 < Pressure (GPa) = -1.056996 0.004532 < Cell parameter : a (A) = 9.368601 9.185066 < Cell parameter : b (A) = 8.943459 9.190147 < Cell parameter : c (A) = 9.418289 9.288943 < Cell angle : alpha (o) = 95.581410 94.849064 < Cell angle : beta (o) = 93.228346 94.828175 < Cell angle : gamma (o) = 95.323498 95.373456 < Cell volume : (A**3) = 780.306172 772.773447 --- > Kinetic energy (eV) = 1.383391 1.360189 > Potential energy (eV) = -1532.400704 -1534.032020 > Total energy (eV) = -1531.017313 -1532.671831 > Temperature (K) = 305.782235 300.653659 > C/S temperature (K) = 0.455482 0.565877 > Pressure (GPa) = -1.052959 0.004567 > Cell parameter : a (A) = 9.367496 9.185009 > Cell parameter : b (A) = 8.943708 9.190147 > Cell parameter : c (A) = 9.418545 9.288990 > Cell angle : alpha (o) = 95.585010 94.849772 > Cell angle : beta (o) = 93.230421 94.828624 > Cell angle : gamma (o) = 95.321523 95.374228 > Cell volume : (A**3) = 780.252713 772.770715 5743,5755c5743,5755 < Kinetic energy (eV) = 1.347987 1.360117 < Potential energy (eV) = -1529.117491 -1534.001403 < Total energy (eV) = -1527.769504 -1532.641287 < Temperature (K) = 297.956601 300.637725 < C/S temperature (K) = 0.462902 0.565294 < Pressure (GPa) = -1.468298 -0.004273 < Cell parameter : a (A) = 9.589854 9.187476 < Cell parameter : b (A) = 8.887287 9.188345 < Cell parameter : c (A) = 9.341462 9.289256 < Cell angle : alpha (o) = 94.843993 94.849034 < Cell angle : beta (o) = 93.368606 94.819488 < Cell angle : gamma (o) = 96.196600 95.378355 < Cell volume : (A**3) = 786.819948 772.857057 --- > Kinetic energy (eV) = 1.348191 1.360117 > Potential energy (eV) = -1529.122365 -1534.002796 > Total energy (eV) = -1527.774174 -1532.642679 > Temperature (K) = 298.001648 300.637873 > C/S temperature (K) = 0.462296 0.565260 > Pressure (GPa) = -1.469018 -0.004243 > Cell parameter : a (A) = 9.589204 9.187415 > Cell parameter : b (A) = 8.887436 9.188345 > Cell parameter : c (A) = 9.341854 9.289305 > Cell angle : alpha (o) = 94.846495 94.849752 > Cell angle : beta (o) = 93.367764 94.819928 > Cell angle : gamma (o) = 96.193324 95.379104 > Cell volume : (A**3) = 786.815757 772.854317 5758,5770c5758,5770 < Kinetic energy (eV) = 1.302209 1.359774 < Potential energy (eV) = -1529.701210 -1533.975959 < Total energy (eV) = -1528.399001 -1532.616185 < Temperature (K) = 287.837955 300.561986 < C/S temperature (K) = 0.499163 0.564903 < Pressure (GPa) = -0.839383 -0.009248 < Cell parameter : a (A) = 9.668859 9.190324 < Cell parameter : b (A) = 8.847887 9.186330 < Cell parameter : c (A) = 9.258282 9.289072 < Cell angle : alpha (o) = 94.512764 94.847044 < Cell angle : beta (o) = 94.284600 94.816323 < Cell angle : gamma (o) = 97.187906 95.389063 < Cell volume : (A**3) = 780.507906 772.902328 --- > Kinetic energy (eV) = 1.302353 1.359775 > Potential energy (eV) = -1529.687432 -1533.977261 > Total energy (eV) = -1528.385079 -1532.617486 > Temperature (K) = 287.869806 300.562323 > C/S temperature (K) = 0.499029 0.564868 > Pressure (GPa) = -0.842867 -0.009239 > Cell parameter : a (A) = 9.668918 9.190264 > Cell parameter : b (A) = 8.847998 9.186331 > Cell parameter : c (A) = 9.258523 9.289123 > Cell angle : alpha (o) = 94.513929 94.847765 > Cell angle : beta (o) = 94.281253 94.816741 > Cell angle : gamma (o) = 97.186246 95.389797 > Cell volume : (A**3) = 780.548266 772.899843 5773,5785c5773,5785 < Kinetic energy (eV) = 1.295651 1.359397 < Potential energy (eV) = -1533.707754 -1533.974381 < Total energy (eV) = -1532.412103 -1532.614984 < Temperature (K) = 286.388465 300.478613 < C/S temperature (K) = 0.570151 0.564933 < Pressure (GPa) = 0.273265 -0.007749 < Cell parameter : a (A) = 9.581235 9.192623 < Cell parameter : b (A) = 8.821396 9.184183 < Cell parameter : c (A) = 9.237023 9.288766 < Cell angle : alpha (o) = 94.522463 94.845135 < Cell angle : beta (o) = 95.590945 94.820879 < Cell angle : gamma (o) = 97.533020 95.401674 < Cell volume : (A**3) = 766.963662 772.867395 --- > Kinetic energy (eV) = 1.295530 1.359397 > Potential energy (eV) = -1533.687126 -1533.975554 > Total energy (eV) = -1532.391596 -1532.616157 > Temperature (K) = 286.361718 300.478790 > C/S temperature (K) = 0.568997 0.564893 > Pressure (GPa) = 0.268224 -0.007769 > Cell parameter : a (A) = 9.581929 9.192568 > Cell parameter : b (A) = 8.821425 9.184185 > Cell parameter : c (A) = 9.236944 9.288816 > Cell angle : alpha (o) = 94.523014 94.845855 > Cell angle : beta (o) = 95.587176 94.821273 > Cell angle : gamma (o) = 97.535078 95.402416 > Cell volume : (A**3) = 767.016197 772.865233 5788,5800c5788,5800 < Kinetic energy (eV) = 1.358819 1.359393 < Potential energy (eV) = -1537.391894 -1533.994366 < Total energy (eV) = -1536.033075 -1532.634973 < Temperature (K) = 300.350983 300.477866 < C/S temperature (K) = 0.593617 0.565101 < Pressure (GPa) = 1.416890 0.000471 < Cell parameter : a (A) = 9.378323 9.193709 < Cell parameter : b (A) = 8.833854 9.182135 < Cell parameter : c (A) = 9.295894 9.288808 < Cell angle : alpha (o) = 94.570580 94.843529 < Cell angle : beta (o) = 96.611182 94.831349 < Cell angle : gamma (o) = 96.891752 95.410388 < Cell volume : (A**3) = 756.064374 772.769131 --- > Kinetic energy (eV) = 1.358362 1.359391 > Potential energy (eV) = -1537.382031 -1533.995475 > Total energy (eV) = -1536.023669 -1532.636084 > Temperature (K) = 300.249903 300.477451 > C/S temperature (K) = 0.593980 0.565063 > Pressure (GPa) = 1.412885 0.000428 > Cell parameter : a (A) = 9.379279 9.193660 > Cell parameter : b (A) = 8.833606 9.182135 > Cell parameter : c (A) = 9.295572 9.288855 > Cell angle : alpha (o) = 94.571891 94.844253 > Cell angle : beta (o) = 96.609447 94.831730 > Cell angle : gamma (o) = 96.896790 95.411156 > Cell volume : (A**3) = 756.086515 772.767112 5803,5815c5803,5815 < Kinetic energy (eV) = 1.431879 1.359815 < Potential energy (eV) = -1537.991730 -1534.017607 < Total energy (eV) = -1536.559850 -1532.657792 < Temperature (K) = 316.500086 300.571019 < C/S temperature (K) = 0.509904 0.564780 < Pressure (GPa) = 1.471267 0.009022 < Cell parameter : a (A) = 9.161396 9.193522 < Cell parameter : b (A) = 8.939892 9.180726 < Cell parameter : c (A) = 9.388603 9.289388 < Cell angle : alpha (o) = 94.299119 94.840364 < Cell angle : beta (o) = 96.813923 94.842875 < Cell angle : gamma (o) = 95.785434 95.412569 < Cell volume : (A**3) = 756.677724 772.675577 --- > Kinetic energy (eV) = 1.431973 1.359813 > Potential energy (eV) = -1537.995993 -1534.018734 > Total energy (eV) = -1536.564020 -1532.658921 > Temperature (K) = 316.520775 300.570726 > C/S temperature (K) = 0.510044 0.564743 > Pressure (GPa) = 1.474753 0.008999 > Cell parameter : a (A) = 9.162169 9.193477 > Cell parameter : b (A) = 8.939142 9.180722 > Cell parameter : c (A) = 9.388304 9.289433 > Cell angle : alpha (o) = 94.302171 94.841101 > Cell angle : beta (o) = 96.815424 94.843263 > Cell angle : gamma (o) = 95.789757 95.413357 > Cell volume : (A**3) = 756.641348 772.673358 5818,5830c5818,5830 < Kinetic energy (eV) = 1.397769 1.360034 < Potential energy (eV) = -1535.666354 -1534.027137 < Total energy (eV) = -1534.268585 -1532.667103 < Temperature (K) = 308.960354 300.619512 < C/S temperature (K) = 0.470753 0.564237 < Pressure (GPa) = 0.035692 0.009033 < Cell parameter : a (A) = 9.006553 9.192441 < Cell parameter : b (A) = 9.159539 9.180604 < Cell parameter : c (A) = 9.440395 9.290261 < Cell angle : alpha (o) = 93.700754 94.833777 < Cell angle : beta (o) = 96.203604 94.850741 < Cell angle : gamma (o) = 95.171137 95.411173 < Cell volume : (A**3) = 768.908629 772.653802 --- > Kinetic energy (eV) = 1.397846 1.360033 > Potential energy (eV) = -1535.680977 -1534.028342 > Total energy (eV) = -1534.283131 -1532.668309 > Temperature (K) = 308.977299 300.619319 > C/S temperature (K) = 0.470967 0.564201 > Pressure (GPa) = 0.042803 0.009052 > Cell parameter : a (A) = 9.006995 9.192399 > Cell parameter : b (A) = 9.158406 9.180593 > Cell parameter : c (A) = 9.440372 9.290306 > Cell angle : alpha (o) = 93.704436 94.834531 > Cell angle : beta (o) = 96.207265 94.851147 > Cell angle : gamma (o) = 95.171886 95.411961 > Cell volume : (A**3) = 768.838923 772.651193 5833,5845c5833,5845 < Kinetic energy (eV) = 1.377734 1.360136 < Potential energy (eV) = -1531.651670 -1534.013485 < Total energy (eV) = -1530.273936 -1532.653349 < Temperature (K) = 304.531886 300.641997 < C/S temperature (K) = 0.452471 0.563594 < Pressure (GPa) = -1.170587 0.002105 < Cell parameter : a (A) = 8.916540 9.190855 < Cell parameter : b (A) = 9.422841 9.181996 < Cell parameter : c (A) = 9.409528 9.290946 < Cell angle : alpha (o) = 93.280539 94.824850 < Cell angle : beta (o) = 95.297596 94.853309 < Cell angle : gamma (o) = 95.490834 95.411631 < Cell volume : (A**3) = 781.849177 772.706649 --- > Kinetic energy (eV) = 1.377860 1.360136 > Potential energy (eV) = -1531.666697 -1534.014770 > Total energy (eV) = -1530.288837 -1532.654634 > Temperature (K) = 304.559713 300.641965 > C/S temperature (K) = 0.452548 0.563559 > Pressure (GPa) = -1.167393 0.002142 > Cell parameter : a (A) = 8.916770 9.190815 > Cell parameter : b (A) = 9.421797 9.181979 > Cell parameter : c (A) = 9.409816 9.290993 > Cell angle : alpha (o) = 93.282458 94.825611 > Cell angle : beta (o) = 95.301266 94.853734 > Cell angle : gamma (o) = 95.488379 95.412400 > Cell volume : (A**3) = 781.803368 772.703792 5848,5860c5848,5860 < Kinetic energy (eV) = 1.337314 1.360005 < Potential energy (eV) = -1529.103963 -1533.985431 < Total energy (eV) = -1527.766648 -1532.625425 < Temperature (K) = 295.597605 300.613172 < C/S temperature (K) = 0.485140 0.563146 < Pressure (GPa) = -1.260708 -0.005119 < Cell parameter : a (A) = 8.863838 9.188986 < Cell parameter : b (A) = 9.617513 9.184485 < Cell parameter : c (A) = 9.321728 9.291122 < Cell angle : alpha (o) = 93.552641 94.817580 < Cell angle : beta (o) = 94.623761 94.851997 < Cell angle : gamma (o) = 96.458740 95.417614 < Cell volume : (A**3) = 785.019143 772.777006 --- > Kinetic energy (eV) = 1.337529 1.360007 > Potential energy (eV) = -1529.103802 -1533.986707 > Total energy (eV) = -1527.766273 -1532.626701 > Temperature (K) = 295.645028 300.613411 > C/S temperature (K) = 0.484864 0.563109 > Pressure (GPa) = -1.262288 -0.005092 > Cell parameter : a (A) = 8.863983 9.188947 > Cell parameter : b (A) = 9.617020 9.184465 > Cell parameter : c (A) = 9.322114 9.291170 > Cell angle : alpha (o) = 93.551510 94.818330 > Cell angle : beta (o) = 94.626112 94.852434 > Cell angle : gamma (o) = 96.455537 95.418361 > Cell volume : (A**3) = 785.027846 772.774215 5863,5875c5863,5875 < Kinetic energy (eV) = 1.295822 1.359641 < Potential energy (eV) = -1530.629795 -1533.966365 < Total energy (eV) = -1529.333974 -1532.606724 < Temperature (K) = 286.426087 300.532563 < C/S temperature (K) = 0.500081 0.562788 < Pressure (GPa) = -0.597190 -0.008535 < Cell parameter : a (A) = 8.829513 9.186944 < Cell parameter : b (A) = 9.663628 9.187207 < Cell parameter : c (A) = 9.247945 9.290877 < Cell angle : alpha (o) = 94.561132 94.816123 < Cell angle : beta (o) = 94.377544 94.849302 < Cell angle : gamma (o) = 97.365009 95.428679 < Cell volume : (A**3) = 777.100171 772.801570 --- > Kinetic energy (eV) = 1.295922 1.359642 > Potential energy (eV) = -1530.611598 -1533.967530 > Total energy (eV) = -1529.315676 -1532.607888 > Temperature (K) = 286.448393 300.532928 > C/S temperature (K) = 0.500151 0.562752 > Pressure (GPa) = -0.601452 -0.008532 > Cell parameter : a (A) = 8.829613 9.186906 > Cell parameter : b (A) = 9.663874 9.187189 > Cell parameter : c (A) = 9.248141 9.290926 > Cell angle : alpha (o) = 94.557743 94.816850 > Cell angle : beta (o) = 94.378505 94.849741 > Cell angle : gamma (o) = 97.364042 95.429416 > Cell volume : (A**3) = 777.150124 772.799078 5878,5890c5878,5890 < Kinetic energy (eV) = 1.302300 1.359317 < Potential energy (eV) = -1534.894789 -1533.971610 < Total energy (eV) = -1533.592489 -1532.612293 < Temperature (K) = 287.857977 300.460956 < C/S temperature (K) = 0.599883 0.562997 < Pressure (GPa) = 0.437008 -0.006162 < Cell parameter : a (A) = 8.812015 9.184826 < Cell parameter : b (A) = 9.549289 9.189253 < Cell parameter : c (A) = 9.245839 9.290622 < Cell angle : alpha (o) = 95.839896 94.821907 < Cell angle : beta (o) = 94.431336 94.846940 < Cell angle : gamma (o) = 97.491322 95.440332 < Cell volume : (A**3) = 764.139818 772.752633 --- > Kinetic energy (eV) = 1.302123 1.359317 > Potential energy (eV) = -1534.873989 -1533.972652 > Total energy (eV) = -1533.571866 -1532.613334 > Temperature (K) = 287.818948 300.461098 > C/S temperature (K) = 0.599189 0.562958 > Pressure (GPa) = 0.431450 -0.006190 > Cell parameter : a (A) = 8.811989 9.184788 > Cell parameter : b (A) = 9.550115 9.189240 > Cell parameter : c (A) = 9.245711 9.290671 > Cell angle : alpha (o) = 95.836556 94.822611 > Cell angle : beta (o) = 94.431809 94.847380 > Cell angle : gamma (o) = 97.494294 95.441082 > Cell volume : (A**3) = 764.192076 772.750451 5893,5905c5893,5905 < Kinetic energy (eV) = 1.382603 1.359448 < Potential energy (eV) = -1537.959358 -1533.994013 < Total energy (eV) = -1536.576755 -1532.634565 < Temperature (K) = 305.608108 300.489872 < C/S temperature (K) = 0.570386 0.563039 < Pressure (GPa) = 1.486246 0.002150 < Cell parameter : a (A) = 8.841633 9.182898 < Cell parameter : b (A) = 9.335760 9.190076 < Cell parameter : c (A) = 9.315279 9.290761 < Cell angle : alpha (o) = 96.713082 94.832532 < Cell angle : beta (o) = 94.448436 94.844701 < Cell angle : gamma (o) = 96.671459 95.447249 < Cell volume : (A**3) = 755.227217 772.654176 --- > Kinetic energy (eV) = 1.382082 1.359445 > Potential energy (eV) = -1537.952460 -1533.995010 > Total energy (eV) = -1536.570379 -1532.635565 > Temperature (K) = 305.492828 300.489366 > C/S temperature (K) = 0.570357 0.562999 > Pressure (GPa) = 1.483425 0.002106 > Cell parameter : a (A) = 8.841243 9.182858 > Cell parameter : b (A) = 9.336731 9.190068 > Cell parameter : c (A) = 9.314950 9.290807 > Cell angle : alpha (o) = 96.712160 94.833226 > Cell angle : beta (o) = 94.449904 94.845147 > Cell angle : gamma (o) = 96.676812 95.448024 > Cell volume : (A**3) = 755.236505 772.652058 5908,5920c5908,5920 < Kinetic energy (eV) = 1.426719 1.359823 < Potential energy (eV) = -1537.779396 -1534.015160 < Total energy (eV) = -1536.352678 -1532.655337 < Temperature (K) = 315.359396 300.572942 < C/S temperature (K) = 0.515546 0.562773 < Pressure (GPa) = 1.282181 0.009293 < Cell parameter : a (A) = 8.973053 9.181725 < Cell parameter : b (A) = 9.127105 9.189724 < Cell parameter : c (A) = 9.400561 9.291374 < Cell angle : alpha (o) = 96.738050 94.843177 < Cell angle : beta (o) = 94.111949 94.840608 < Cell angle : gamma (o) = 95.597302 95.448087 < Cell volume : (A**3) = 758.226410 772.573574 --- > Kinetic energy (eV) = 1.426931 1.359822 > Potential energy (eV) = -1537.786548 -1534.016192 > Total energy (eV) = -1536.359616 -1532.656370 > Temperature (K) = 315.406349 300.572701 > C/S temperature (K) = 0.515502 0.562734 > Pressure (GPa) = 1.287798 0.009280 > Cell parameter : a (A) = 8.972122 9.181680 > Cell parameter : b (A) = 9.127807 9.189720 > Cell parameter : c (A) = 9.400320 9.291419 > Cell angle : alpha (o) = 96.740287 94.843880 > Cell angle : beta (o) = 94.115057 94.841068 > Cell angle : gamma (o) = 95.601001 95.448879 > Cell volume : (A**3) = 758.174114 772.571176 5923,5935c5923,5935 < Kinetic energy (eV) = 1.395542 1.360022 < Potential energy (eV) = -1534.840620 -1534.019746 < Total energy (eV) = -1533.445078 -1532.659724 < Temperature (K) = 308.468174 300.616804 < C/S temperature (K) = 0.463642 0.562223 < Pressure (GPa) = -0.210015 0.007916 < Cell parameter : a (A) = 9.210879 9.181887 < Cell parameter : b (A) = 8.987697 9.188602 < Cell parameter : c (A) = 9.433802 9.292166 < Cell angle : alpha (o) = 96.049077 94.849877 < Cell angle : beta (o) = 93.542227 94.833395 < Cell angle : gamma (o) = 95.180277 95.446599 < Cell volume : (A**3) = 771.445916 772.567309 --- > Kinetic energy (eV) = 1.395624 1.360021 > Potential energy (eV) = -1534.857457 -1534.020866 > Total energy (eV) = -1533.461833 -1532.660844 > Temperature (K) = 308.486273 300.616665 > C/S temperature (K) = 0.463835 0.562184 > Pressure (GPa) = -0.202933 0.007943 > Cell parameter : a (A) = 9.209648 9.181836 > Cell parameter : b (A) = 8.988076 9.188600 > Cell parameter : c (A) = 9.433878 9.292210 > Cell angle : alpha (o) = 96.052919 94.850597 > Cell angle : beta (o) = 93.545322 94.833869 > Cell angle : gamma (o) = 95.180076 95.447385 > Cell volume : (A**3) = 771.372966 772.564519 5938,5950c5938,5950 < Kinetic energy (eV) = 1.371138 1.360083 < Potential energy (eV) = -1530.745714 -1534.001658 < Total energy (eV) = -1529.374576 -1532.641574 < Temperature (K) = 303.073866 300.630379 < C/S temperature (K) = 0.444789 0.561574 < Pressure (GPa) = -1.257489 0.000805 < Cell parameter : a (A) = 9.470059 9.183479 < Cell parameter : b (A) = 8.910078 9.187063 < Cell parameter : c (A) = 9.389285 9.292702 < Cell angle : alpha (o) = 95.203691 94.851831 < Cell angle : beta (o) = 93.294620 94.824893 < Cell angle : gamma (o) = 95.686256 95.447923 < Cell volume : (A**3) = 783.343152 772.626844 --- > Kinetic energy (eV) = 1.371297 1.360084 > Potential energy (eV) = -1530.759560 -1534.002847 > Total energy (eV) = -1529.388263 -1532.642764 > Temperature (K) = 303.109031 300.630435 > C/S temperature (K) = 0.444899 0.561536 > Pressure (GPa) = -1.255640 0.000842 > Cell parameter : a (A) = 9.469057 9.183423 > Cell parameter : b (A) = 8.910285 9.187062 > Cell parameter : c (A) = 9.389652 9.292749 > Cell angle : alpha (o) = 95.207054 94.852566 > Cell angle : beta (o) = 93.295370 94.825369 > Cell angle : gamma (o) = 95.683204 95.448688 > Cell volume : (A**3) = 783.308312 772.623877 5953,5965c5953,5965 < Kinetic energy (eV) = 1.325905 1.359895 < Potential energy (eV) = -1528.929819 -1533.973790 < Total energy (eV) = -1527.603914 -1532.613895 < Temperature (K) = 293.075644 300.588870 < C/S temperature (K) = 0.495647 0.561212 < Pressure (GPa) = -1.230132 -0.005959 < Cell parameter : a (A) = 9.637981 9.185977 < Cell parameter : b (A) = 8.864870 9.185293 < Cell parameter : c (A) = 9.303563 9.292762 < Cell angle : alpha (o) = 94.655860 94.850755 < Cell angle : beta (o) = 93.785658 94.819183 < Cell angle : gamma (o) = 96.701399 95.454811 < Cell volume : (A**3) = 784.563632 772.692431 --- > Kinetic energy (eV) = 1.326127 1.359897 > Potential energy (eV) = -1528.925333 -1533.974949 > Total energy (eV) = -1527.599206 -1532.615052 > Temperature (K) = 293.124786 300.589196 > C/S temperature (K) = 0.495626 0.561174 > Pressure (GPa) = -1.232814 -0.005938 > Cell parameter : a (A) = 9.637635 9.185918 > Cell parameter : b (A) = 8.865012 9.185293 > Cell parameter : c (A) = 9.303955 9.292810 > Cell angle : alpha (o) = 94.657807 94.851496 > Cell angle : beta (o) = 93.783325 94.819644 > Cell angle : gamma (o) = 96.698325 95.455554 > Cell volume : (A**3) = 784.586352 772.689605 5968,5980c5968,5980 < Kinetic energy (eV) = 1.291517 1.359522 < Potential energy (eV) = -1531.339197 -1533.959394 < Total energy (eV) = -1530.047680 -1532.599872 < Temperature (K) = 285.474649 300.506279 < C/S temperature (K) = 0.510300 0.560934 < Pressure (GPa) = -0.478190 -0.008613 < Cell parameter : a (A) = 9.645524 9.188488 < Cell parameter : b (A) = 8.833497 9.183370 < Cell parameter : c (A) = 9.245635 9.292504 < Cell angle : alpha (o) = 94.512073 94.848904 < Cell angle : beta (o) = 94.916319 94.819714 < Cell angle : gamma (o) = 97.472622 95.465837 < Cell volume : (A**3) = 774.975374 772.704906 --- > Kinetic energy (eV) = 1.291564 1.359524 > Potential energy (eV) = -1531.318017 -1533.960430 > Total energy (eV) = -1530.026454 -1532.600907 > Temperature (K) = 285.484914 300.506659 > C/S temperature (K) = 0.510293 0.560896 > Pressure (GPa) = -0.482950 -0.008617 > Cell parameter : a (A) = 9.645941 9.188432 > Cell parameter : b (A) = 8.833583 9.183371 > Cell parameter : c (A) = 9.245766 9.292553 > Cell angle : alpha (o) = 94.512873 94.849646 > Cell angle : beta (o) = 94.912271 94.820150 > Cell angle : gamma (o) = 97.472508 95.466576 > Cell volume : (A**3) = 775.031963 772.702405 5983,5995c5983,5995 < Kinetic energy (eV) = 1.313234 1.359270 < Potential energy (eV) = -1535.732982 -1533.969033 < Total energy (eV) = -1534.419748 -1532.609763 < Temperature (K) = 290.274855 300.450673 < C/S temperature (K) = 0.614625 0.561225 < Pressure (GPa) = 0.699840 -0.004914 < Cell parameter : a (A) = 9.497715 9.190169 < Cell parameter : b (A) = 8.819537 9.181393 < Cell parameter : c (A) = 9.261481 9.292336 < Cell angle : alpha (o) = 94.589405 94.847494 < Cell angle : beta (o) = 96.136392 94.826870 < Cell angle : gamma (o) = 97.358904 95.476125 < Cell volume : (A**3) = 761.531642 772.644182 --- > Kinetic energy (eV) = 1.312966 1.359271 > Potential energy (eV) = -1535.713599 -1533.969958 > Total energy (eV) = -1534.400633 -1532.610688 > Temperature (K) = 290.215688 300.450729 > C/S temperature (K) = 0.614619 0.561188 > Pressure (GPa) = 0.694369 -0.004948 > Cell parameter : a (A) = 9.498653 9.190118 > Cell parameter : b (A) = 8.819447 9.181393 > Cell parameter : c (A) = 9.261276 9.292383 > Cell angle : alpha (o) = 94.590183 94.848236 > Cell angle : beta (o) = 96.133196 94.827286 > Cell angle : gamma (o) = 97.362873 95.476882 > Cell volume : (A**3) = 761.579000 772.641952 5998,6010c5998,6010 < Kinetic energy (eV) = 1.407830 1.359533 < Potential energy (eV) = -1538.162222 -1533.991699 < Total energy (eV) = -1536.754392 -1532.632166 < Temperature (K) = 311.184303 300.508693 < C/S temperature (K) = 0.550293 0.561166 < Pressure (GPa) = 1.678047 0.004136 < Cell parameter : a (A) = 9.273462 9.190619 < Cell parameter : b (A) = 8.864326 9.179679 < Cell parameter : c (A) = 9.339165 9.292589 < Cell angle : alpha (o) = 94.533877 94.845798 < Cell angle : beta (o) = 96.796636 94.837517 < Cell angle : gamma (o) = 96.395733 95.481096 < Cell volume : (A**3) = 754.251424 772.544762 --- > Kinetic energy (eV) = 1.407355 1.359530 > Potential energy (eV) = -1538.158675 -1533.992600 > Total energy (eV) = -1536.751320 -1532.633069 > Temperature (K) = 311.079265 300.508181 > C/S temperature (K) = 0.550900 0.561133 > Pressure (GPa) = 1.676964 0.004096 > Cell parameter : a (A) = 9.274441 9.190574 > Cell parameter : b (A) = 8.863803 9.179677 > Cell parameter : c (A) = 9.338814 9.292634 > Cell angle : alpha (o) = 94.536107 94.846549 > Cell angle : beta (o) = 96.796447 94.837930 > Cell angle : gamma (o) = 96.401300 95.481879 > Cell volume : (A**3) = 754.246651 772.542518 6013,6025c6013,6025 < Kinetic energy (eV) = 1.413755 1.359824 < Potential energy (eV) = -1537.359076 -1534.009803 < Total energy (eV) = -1535.945321 -1532.649979 < Temperature (K) = 312.493941 300.573129 < C/S temperature (K) = 0.502020 0.560848 < Pressure (GPa) = 1.047871 0.009715 < Cell parameter : a (A) = 9.078061 9.190014 < Cell parameter : b (A) = 9.021617 9.178829 < Cell parameter : c (A) = 9.418238 9.293264 < Cell angle : alpha (o) = 94.095576 94.841765 < Cell angle : beta (o) = 96.585245 94.846913 < Cell angle : gamma (o) = 95.417650 95.480755 < Cell volume : (A**3) = 760.187760 772.478326 --- > Kinetic energy (eV) = 1.413978 1.359823 > Potential energy (eV) = -1537.369086 -1534.010753 > Total energy (eV) = -1535.955108 -1532.650930 > Temperature (K) = 312.543086 300.572885 > C/S temperature (K) = 0.501986 0.560815 > Pressure (GPa) = 1.054754 0.009713 > Cell parameter : a (A) = 9.078721 9.189972 > Cell parameter : b (A) = 9.020555 9.178821 > Cell parameter : c (A) = 9.418050 9.293308 > Cell angle : alpha (o) = 94.099400 94.842532 > Cell angle : beta (o) = 96.588195 94.847340 > Cell angle : gamma (o) = 95.420654 95.481550 > Cell volume : (A**3) = 760.124936 772.475756 6028,6040c6028,6040 < Kinetic energy (eV) = 1.390206 1.359987 < Potential energy (eV) = -1534.006243 -1534.009784 < Total energy (eV) = -1532.616037 -1532.649797 < Temperature (K) = 307.288661 300.609041 < C/S temperature (K) = 0.461538 0.560317 < Pressure (GPa) = -0.567585 0.006448 < Cell parameter : a (A) = 8.957045 9.188768 < Cell parameter : b (A) = 9.274664 9.179342 < Cell parameter : c (A) = 9.435668 9.294026 < Cell angle : alpha (o) = 93.521777 94.834706 < Cell angle : beta (o) = 95.779630 94.851901 < Cell angle : gamma (o) = 95.231923 95.479424 < Cell volume : (A**3) = 774.646069 772.489918 --- > Kinetic energy (eV) = 1.390311 1.359986 > Potential energy (eV) = -1534.024193 -1534.010825 > Total energy (eV) = -1532.633882 -1532.650839 > Temperature (K) = 307.311941 300.608922 > C/S temperature (K) = 0.461538 0.560284 > Pressure (GPa) = -0.561339 0.006479 > Cell parameter : a (A) = 8.957398 9.188729 > Cell parameter : b (A) = 9.273401 9.179327 > Cell parameter : c (A) = 9.435825 9.294070 > Cell angle : alpha (o) = 93.525050 94.835486 > Cell angle : beta (o) = 95.783712 94.852347 > Cell angle : gamma (o) = 95.230894 95.480209 > Cell volume : (A**3) = 774.576275 772.486989 6043,6055c6043,6055 < Kinetic energy (eV) = 1.362342 1.359999 < Potential energy (eV) = -1530.185658 -1533.989443 < Total energy (eV) = -1528.823316 -1532.629443 < Temperature (K) = 301.129632 300.611810 < C/S temperature (K) = 0.449311 0.559727 < Pressure (GPa) = -1.411010 -0.001175 < Cell parameter : a (A) = 8.890109 9.187179 < Cell parameter : b (A) = 9.522545 9.181167 < Cell parameter : c (A) = 9.377054 9.294468 < Cell angle : alpha (o) = 93.389168 94.827017 < Cell angle : beta (o) = 94.957361 94.852462 < Cell angle : gamma (o) = 95.916904 95.481751 < Cell volume : (A**3) = 784.789716 772.555343 --- > Kinetic energy (eV) = 1.362538 1.360000 > Potential energy (eV) = -1530.196266 -1533.990535 > Total energy (eV) = -1528.833728 -1532.630535 > Temperature (K) = 301.172936 300.611922 > C/S temperature (K) = 0.449126 0.559692 > Pressure (GPa) = -1.410280 -0.001141 > Cell parameter : a (A) = 8.890313 9.187141 > Cell parameter : b (A) = 9.521635 9.181148 > Cell parameter : c (A) = 9.377456 9.294514 > Cell angle : alpha (o) = 93.389648 94.827796 > Cell angle : beta (o) = 94.960528 94.852923 > Cell angle : gamma (o) = 95.913530 95.482514 > Cell volume : (A**3) = 784.766886 772.552308 6058,6070c6058,6070 < Kinetic energy (eV) = 1.315795 1.359765 < Potential energy (eV) = -1529.359191 -1533.964944 < Total energy (eV) = -1528.043396 -1532.605179 < Temperature (K) = 290.840967 300.560113 < C/S temperature (K) = 0.501431 0.559418 < Pressure (GPa) = -1.126959 -0.007134 < Cell parameter : a (A) = 8.847582 9.185382 < Cell parameter : b (A) = 9.656205 9.183681 < Cell parameter : c (A) = 9.288963 9.294438 < Cell angle : alpha (o) = 94.018011 94.822737 < Cell angle : beta (o) = 94.497086 94.850582 < Cell angle : gamma (o) = 96.943831 95.489487 < Cell volume : (A**3) = 782.806240 772.609580 --- > Kinetic energy (eV) = 1.316002 1.359767 > Potential energy (eV) = -1529.349223 -1533.965978 > Total energy (eV) = -1528.033221 -1532.606211 > Temperature (K) = 290.886667 300.560466 > C/S temperature (K) = 0.501374 0.559384 > Pressure (GPa) = -1.130211 -0.007118 > Cell parameter : a (A) = 8.847727 9.185346 > Cell parameter : b (A) = 9.656027 9.183660 > Cell parameter : c (A) = 9.289312 9.294486 > Cell angle : alpha (o) = 94.015389 94.823497 > Cell angle : beta (o) = 94.498617 94.851048 > Cell angle : gamma (o) = 96.941222 95.490232 > Cell volume : (A**3) = 782.839748 772.606739 6073,6085c6073,6085 < Kinetic energy (eV) = 1.290844 1.359403 < Potential energy (eV) = -1532.548305 -1533.957488 < Total energy (eV) = -1531.257461 -1532.598085 < Temperature (K) = 285.325823 300.479932 < C/S temperature (K) = 0.511687 0.559167 < Pressure (GPa) = -0.169241 -0.008096 < Cell parameter : a (A) = 8.816883 9.183443 < Cell parameter : b (A) = 9.623428 9.185995 < Cell parameter : c (A) = 9.241704 9.294161 < Cell angle : alpha (o) = 95.198789 94.824716 < Cell angle : beta (o) = 94.427857 94.848357 < Cell angle : gamma (o) = 97.544414 95.500303 < Cell volume : (A**3) = 771.000946 772.601114 --- > Kinetic energy (eV) = 1.290825 1.359404 > Potential energy (eV) = -1532.524742 -1533.958392 > Total energy (eV) = -1531.233917 -1532.598988 > Temperature (K) = 285.321553 300.480261 > C/S temperature (K) = 0.511448 0.559132 > Pressure (GPa) = -0.174535 -0.008107 > Cell parameter : a (A) = 8.816958 9.183407 > Cell parameter : b (A) = 9.624014 9.185978 > Cell parameter : c (A) = 9.241745 9.294209 > Cell angle : alpha (o) = 95.194855 94.825452 > Cell angle : beta (o) = 94.428238 94.848823 > Cell angle : gamma (o) = 97.545397 95.501049 > Cell volume : (A**3) = 771.061036 772.598603 6088,6100c6088,6100 < Kinetic energy (eV) = 1.327559 1.359236 < Potential energy (eV) = -1536.749498 -1533.972106 < Total energy (eV) = -1535.421939 -1532.612870 < Temperature (K) = 293.441363 300.443081 < C/S temperature (K) = 0.614735 0.559458 < Pressure (GPa) = 1.073861 -0.002569 < Cell parameter : a (A) = 8.812347 9.181500 < Cell parameter : b (A) = 9.449930 9.187377 < Cell parameter : c (A) = 9.272598 9.294048 < Cell angle : alpha (o) = 96.332193 94.832608 < Cell angle : beta (o) = 94.514134 94.846607 < Cell angle : gamma (o) = 97.194042 95.509170 < Cell volume : (A**3) = 758.073877 772.525055 --- > Kinetic energy (eV) = 1.327185 1.359235 > Potential energy (eV) = -1536.732744 -1533.972917 > Total energy (eV) = -1535.405560 -1532.613682 > Temperature (K) = 293.358516 300.442975 > C/S temperature (K) = 0.614844 0.559423 > Pressure (GPa) = 1.068320 -0.002609 > Cell parameter : a (A) = 8.812183 9.181463 > Cell parameter : b (A) = 9.450953 9.187365 > Cell parameter : c (A) = 9.272324 9.294094 > Cell angle : alpha (o) = 96.329679 94.833327 > Cell angle : beta (o) = 94.514727 94.847074 > Cell angle : gamma (o) = 97.198960 95.509938 > Cell volume : (A**3) = 758.113860 772.522767 6103,6115c6103,6115 < Kinetic energy (eV) = 1.428562 1.359597 < Potential energy (eV) = -1538.337950 -1533.994845 < Total energy (eV) = -1536.909387 -1532.635248 < Temperature (K) = 315.766870 300.522893 < C/S temperature (K) = 0.534741 0.559329 < Pressure (GPa) = 1.704809 0.006310 < Cell parameter : a (A) = 8.883688 9.179949 < Cell parameter : b (A) = 9.227604 9.187586 < Cell parameter : c (A) = 9.357105 9.294376 < Cell angle : alpha (o) = 96.811460 94.842915 < Cell angle : beta (o) = 94.393366 94.844246 < Cell angle : gamma (o) = 96.139431 95.512453 < Cell volume : (A**3) = 754.164394 772.429427 --- > Kinetic energy (eV) = 1.428271 1.359595 > Potential energy (eV) = -1538.338074 -1533.995653 > Total energy (eV) = -1536.909803 -1532.636058 > Temperature (K) = 315.702409 300.522451 > C/S temperature (K) = 0.535110 0.559297 > Pressure (GPa) = 1.705831 0.006276 > Cell parameter : a (A) = 8.883007 9.179909 > Cell parameter : b (A) = 9.228548 9.187580 > Cell parameter : c (A) = 9.356757 9.294421 > Cell angle : alpha (o) = 96.812275 94.843634 > Cell angle : beta (o) = 94.395613 94.844722 > Cell angle : gamma (o) = 96.144897 95.513246 > Cell volume : (A**3) = 754.142912 772.427039 6118,6130c6118,6130 < Kinetic energy (eV) = 1.406059 1.359838 < Potential energy (eV) = -1536.791726 -1534.009336 < Total energy (eV) = -1535.385667 -1532.649499 < Temperature (K) = 310.792734 300.576104 < C/S temperature (K) = 0.505001 0.559048 < Pressure (GPa) = 0.599080 0.009304 < Cell parameter : a (A) = 9.072371 9.179391 < Cell parameter : b (A) = 9.051841 9.186883 < Cell parameter : c (A) = 9.427346 9.295065 < Cell angle : alpha (o) = 96.449257 94.851238 < Cell angle : beta (o) = 93.909864 94.839405 < Cell angle : gamma (o) = 95.302151 95.511363 < Cell volume : (A**3) = 763.579623 772.383573 --- > Kinetic energy (eV) = 1.406206 1.359837 > Potential energy (eV) = -1536.805097 -1534.010209 > Total energy (eV) = -1535.398891 -1532.650373 > Temperature (K) = 310.825188 300.575833 > C/S temperature (K) = 0.505120 0.559016 > Pressure (GPa) = 0.607108 0.009312 > Cell parameter : a (A) = 9.071160 9.179345 > Cell parameter : b (A) = 9.052420 9.186879 > Cell parameter : c (A) = 9.427234 9.295109 > Cell angle : alpha (o) = 96.452936 94.851973 > Cell angle : beta (o) = 93.913330 94.839897 > Cell angle : gamma (o) = 95.304159 95.512162 > Cell volume : (A**3) = 763.505104 772.380811 6133,6145c6133,6145 < Kinetic energy (eV) = 1.385926 1.359972 < Potential energy (eV) = -1532.979813 -1534.004029 < Total energy (eV) = -1531.593886 -1532.644057 < Temperature (K) = 306.342681 300.605829 < C/S temperature (K) = 0.459551 0.558535 < Pressure (GPa) = -0.928030 0.004300 < Cell parameter : a (A) = 9.335112 9.180194 < Cell parameter : b (A) = 8.946585 9.185644 < Cell parameter : c (A) = 9.425895 9.295740 < Cell angle : alpha (o) = 95.631302 94.855259 < Cell angle : beta (o) = 93.430657 94.832144 < Cell angle : gamma (o) = 95.342372 95.510492 < Cell volume : (A**3) = 778.131395 772.413201 --- > Kinetic energy (eV) = 1.386045 1.359972 > Potential energy (eV) = -1532.999041 -1534.004997 > Total energy (eV) = -1531.612997 -1532.645026 > Temperature (K) = 306.368821 300.605694 > C/S temperature (K) = 0.459634 0.558504 > Pressure (GPa) = -0.922722 0.004335 > Cell parameter : a (A) = 9.333821 9.180141 > Cell parameter : b (A) = 8.946888 9.185642 > Cell parameter : c (A) = 9.426144 9.295784 > Cell angle : alpha (o) = 95.635552 94.856012 > Cell angle : beta (o) = 93.432857 94.832644 > Cell angle : gamma (o) = 95.340312 95.511276 > Cell volume : (A**3) = 778.065298 772.410112 6148,6160c6148,6160 < Kinetic energy (eV) = 1.352320 1.359933 < Potential energy (eV) = -1529.520031 -1533.981035 < Total energy (eV) = -1528.167711 -1532.621102 < Temperature (K) = 298.914290 300.597154 < C/S temperature (K) = 0.463268 0.558046 < Pressure (GPa) = -1.397306 -0.002927 < Cell parameter : a (A) = 9.561517 9.182150 < Cell parameter : b (A) = 8.885608 9.184106 < Cell parameter : c (A) = 9.354085 9.296039 < Cell angle : alpha (o) = 94.911699 94.855548 < Cell angle : beta (o) = 93.507169 94.825349 < Cell angle : gamma (o) = 96.164985 95.513849 < Cell volume : (A**3) = 785.235591 772.478956 --- > Kinetic energy (eV) = 1.352548 1.359934 > Potential energy (eV) = -1529.527808 -1533.982037 > Total energy (eV) = -1528.175261 -1532.622104 > Temperature (K) = 298.964709 300.597278 > C/S temperature (K) = 0.462761 0.558013 > Pressure (GPa) = -1.397898 -0.002896 > Cell parameter : a (A) = 9.560710 9.182093 > Cell parameter : b (A) = 8.885793 9.184105 > Cell parameter : c (A) = 9.354526 9.296085 > Cell angle : alpha (o) = 94.914744 94.856313 > Cell angle : beta (o) = 93.506211 94.825842 > Cell angle : gamma (o) = 96.161155 95.514609 > Cell volume : (A**3) = 785.225848 772.475834 6163,6175c6163,6175 < Kinetic energy (eV) = 1.305382 1.359655 < Potential energy (eV) = -1529.708167 -1533.959234 < Total energy (eV) = -1528.402785 -1532.599580 < Temperature (K) = 288.539208 300.535634 < C/S temperature (K) = 0.505170 0.557777 < Pressure (GPa) = -0.872293 -0.007381 < Cell parameter : a (A) = 9.655177 9.184563 < Cell parameter : b (A) = 8.845125 9.182376 < Cell parameter : c (A) = 9.271150 9.295912 < Cell angle : alpha (o) = 94.575517 94.854120 < Cell angle : beta (o) = 94.324233 94.822792 < Cell angle : gamma (o) = 97.150211 95.522197 < Cell volume : (A**3) = 780.186805 772.518282 --- > Kinetic energy (eV) = 1.305565 1.359656 > Potential energy (eV) = -1529.694355 -1533.960161 > Total energy (eV) = -1528.388790 -1532.600505 > Temperature (K) = 288.579765 300.535965 > C/S temperature (K) = 0.504985 0.557742 > Pressure (GPa) = -0.876366 -0.007371 > Cell parameter : a (A) = 9.655170 9.184507 > Cell parameter : b (A) = 8.845263 9.182376 > Cell parameter : c (A) = 9.271452 9.295960 > Cell angle : alpha (o) = 94.577009 94.854888 > Cell angle : beta (o) = 94.320432 94.823263 > Cell angle : gamma (o) = 97.147972 95.522943 > Cell volume : (A**3) = 780.230577 772.515399 6178,6190c6178,6190 < Kinetic energy (eV) = 1.292947 1.359316 < Potential energy (eV) = -1533.540154 -1533.957107 < Total energy (eV) = -1532.247207 -1532.597791 < Temperature (K) = 285.790743 300.460787 < C/S temperature (K) = 0.565510 0.557816 < Pressure (GPa) = 0.127594 -0.006817 < Cell parameter : a (A) = 9.583822 9.186590 < Cell parameter : b (A) = 8.818910 9.180531 < Cell parameter : c (A) = 9.244753 9.295652 < Cell angle : alpha (o) = 94.577462 94.852715 < Cell angle : beta (o) = 95.545646 94.826461 < Cell angle : gamma (o) = 97.540327 95.532442 < Cell volume : (A**3) = 767.579559 772.493212 --- > Kinetic energy (eV) = 1.292846 1.359317 > Potential energy (eV) = -1533.516489 -1533.957909 > Total energy (eV) = -1532.223643 -1532.598592 > Temperature (K) = 285.768461 300.461003 > C/S temperature (K) = 0.564798 0.557778 > Pressure (GPa) = 0.121946 -0.006835 > Cell parameter : a (A) = 9.584557 9.186537 > Cell parameter : b (A) = 8.818955 9.180531 > Cell parameter : c (A) = 9.244695 9.295700 > Cell angle : alpha (o) = 94.578150 94.853483 > Cell angle : beta (o) = 95.541254 94.826908 > Cell angle : gamma (o) = 97.542246 95.533193 > Cell volume : (A**3) = 767.639547 772.490649 6193,6205c6193,6205 < Kinetic energy (eV) = 1.349223 1.359265 < Potential energy (eV) = -1537.404485 -1533.974518 < Total energy (eV) = -1536.055262 -1532.615253 < Temperature (K) = 298.229736 300.449519 < C/S temperature (K) = 0.613749 0.558098 < Pressure (GPa) = 1.266386 -0.000487 < Cell parameter : a (A) = 9.389816 9.187616 < Cell parameter : b (A) = 8.827804 9.178750 < Cell parameter : c (A) = 9.295963 9.295654 < Cell angle : alpha (o) = 94.640951 94.851646 < Cell angle : beta (o) = 96.535841 94.835095 < Cell angle : gamma (o) = 96.960551 95.539654 < Cell volume : (A**3) = 756.393648 772.411902 --- > Kinetic energy (eV) = 1.348725 1.359264 > Potential energy (eV) = -1537.391778 -1533.975252 > Total energy (eV) = -1536.043053 -1532.615988 > Temperature (K) = 298.119834 300.449179 > C/S temperature (K) = 0.614084 0.558062 > Pressure (GPa) = 1.261705 -0.000529 > Cell parameter : a (A) = 9.390891 9.187570 > Cell parameter : b (A) = 8.827549 9.178748 > Cell parameter : c (A) = 9.295608 9.295699 > Cell angle : alpha (o) = 94.642329 94.852417 > Cell angle : beta (o) = 96.533623 94.835527 > Cell angle : gamma (o) = 96.966086 95.540430 > Cell volume : (A**3) = 756.421556 772.409492 6208,6220c6208,6220 < Kinetic energy (eV) = 1.434655 1.359644 < Potential energy (eV) = -1538.231106 -1533.995908 < Total energy (eV) = -1536.796451 -1532.636264 < Temperature (K) = 317.113581 300.533258 < C/S temperature (K) = 0.517005 0.557892 < Pressure (GPa) = 1.528308 0.007195 < Cell parameter : a (A) = 9.171445 9.187535 < Cell parameter : b (A) = 8.924113 9.177470 < Cell parameter : c (A) = 9.384075 9.296098 < Cell angle : alpha (o) = 94.418117 94.849467 < Cell angle : beta (o) = 96.769957 94.844818 < Cell angle : gamma (o) = 95.873774 95.541333 < Cell volume : (A**3) = 755.606250 772.327451 --- > Kinetic energy (eV) = 1.434675 1.359642 > Potential energy (eV) = -1538.234912 -1533.996657 > Total energy (eV) = -1536.800237 -1532.637015 > Temperature (K) = 317.117983 300.532941 > C/S temperature (K) = 0.517266 0.557857 > Pressure (GPa) = 1.531723 0.007171 > Cell parameter : a (A) = 9.172346 9.187493 > Cell parameter : b (A) = 8.923298 9.177465 > Cell parameter : c (A) = 9.383718 9.296141 > Cell angle : alpha (o) = 94.421362 94.850251 > Cell angle : beta (o) = 96.771375 94.845255 > Cell angle : gamma (o) = 95.878814 95.542130 > Cell volume : (A**3) = 755.568733 772.324865 6223,6235c6223,6235 < Kinetic energy (eV) = 1.399752 1.359844 < Potential energy (eV) = -1536.072502 -1534.006291 < Total energy (eV) = -1534.672751 -1532.646446 < Temperature (K) = 309.398610 300.577585 < C/S temperature (K) = 0.480099 0.557503 < Pressure (GPa) = 0.217627 0.008143 < Cell parameter : a (A) = 9.011381 9.186654 < Cell parameter : b (A) = 9.134606 9.177256 < Cell parameter : c (A) = 9.438648 9.296811 < Cell angle : alpha (o) = 93.867599 94.844558 < Cell angle : beta (o) = 96.218281 94.851685 < Cell angle : gamma (o) = 95.229374 95.539774 < Cell volume : (A**3) = 766.810513 772.299866 --- > Kinetic energy (eV) = 1.399846 1.359843 > Potential energy (eV) = -1536.088490 -1534.007116 > Total energy (eV) = -1534.688644 -1532.647273 > Temperature (K) = 309.419400 300.577374 > C/S temperature (K) = 0.480303 0.557470 > Pressure (GPa) = 0.225753 0.008160 > Cell parameter : a (A) = 9.011912 9.186615 > Cell parameter : b (A) = 9.133333 9.177244 > Cell parameter : c (A) = 9.438593 9.296854 > Cell angle : alpha (o) = 93.871620 94.845358 > Cell angle : beta (o) = 96.222247 94.852140 > Cell angle : gamma (o) = 95.230395 95.540571 > Cell volume : (A**3) = 766.732512 772.296903 6237c6237 < Peak dynamic memory used = 0.71 MB --- > Peak dynamic memory used = 0.67 MB 6245,6254c6245,6249 < Calculation of reciprocal space energy and derivatives 7.5776 < Calculation of real space energy and derivatives 224.9942 < Calculation of three-body energy and derivatives 0.2659 < Calculation of matrix inversion 0.0251 < Symmetry generation of equivalent positions 0.0033 < Molecular dynamics - update of geometry 0.4843 < Molecular dynamics - predictor 0.0197 < Molecular dynamics - corrector 0.2276 < Molecular dynamics - velocity correction 0.0914 < Global summation overhead 0.0305 --- > Calculation of reciprocal space energy and derivatives 18.0366 > Calculation of real space energy and derivatives 386.8977 > Calculation of three-body energy and derivatives 0.3540 > Symmetry generation of equivalent positions 0.0012 > Global summation overhead 0.0500 6256c6251 < Total CPU time 235.1643 --- > Total CPU time 407.6230 6263c6258 < Job Finished at 15:23.20 21st December 2016 --- > Job Finished at 09:19.24 29th July 2013 example1.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 18c18 < Job Started at 15:23.20 21st December 2016 --- > Job Started at 09:00.37 29th July 2013 22c22 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 177c177 < Cycle: 0 Energy: -314.698119 Gnorm: 19.420558 CPU: 0.016 --- > Cycle: 0 Energy: -314.698119 Gnorm: 19.420558 CPU: 0.011 179,181c179,182 < Cycle: 1 Energy: -315.172727 Gnorm: 0.362449 CPU: 0.034 < Cycle: 2 Energy: -315.173273 Gnorm: 0.057909 CPU: 0.047 < Cycle: 3 Energy: -315.173281 Gnorm: 0.002412 CPU: 0.059 --- > Cycle: 1 Energy: -315.090877 Gnorm: 3.411301 CPU: 0.023 > ** Hessian calculated ** > Cycle: 2 Energy: -315.173026 Gnorm: 0.298790 CPU: 0.042 > Cycle: 3 Energy: -315.173279 Gnorm: 0.017975 CPU: 0.054 187,188c188,189 < Final energy = -315.17328097 eV < Final Gnorm = 0.00009271 --- > Final energy = -315.17328096 eV > Final Gnorm = 0.00069206 193,196c194,197 < Interatomic potentials = 59.49166310 eV < Monopole - monopole (real) = -65.58577192 eV < Monopole - monopole (recip)= -309.07917214 eV < Monopole - monopole (total)= -374.66494407 eV --- > Interatomic potentials = 59.49169464 eV > Monopole - monopole (real) = -65.58576691 eV > Monopole - monopole (recip)= -309.07920869 eV > Monopole - monopole (total)= -374.66497560 eV 199,200c200,201 < Primitive unit cell = -315.17328097 eV < Non-primitive unit cell = -945.51984290 eV --- > Primitive unit cell = -315.17328096 eV > Non-primitive unit cell = -945.51984289 eV 214c215 < 2 O c 0.295773 0.000000 0.250000 0.000000 --- > 2 O c 0.295771 0.000000 0.250000 0.000000 216c217 < 4 O s 0.297426 0.000000 0.250000 0.000000 --- > 4 O s 0.297425 0.000000 0.250000 0.000000 221,223c222,224 < 2.410027 1.391430 4.337219 < -2.410027 1.391430 4.337219 < 0.000000 -2.782860 4.337219 --- > 2.410026 1.391429 4.337223 > -2.410026 1.391429 4.337223 > 0.000000 -2.782858 4.337223 229,234c230,235 < a 5.153230 Angstrom dE/de1(xx) 0.000022 eV/strain < b 5.153230 Angstrom dE/de2(yy) 0.000000 eV/strain < c 5.153230 Angstrom dE/de3(zz) 0.000029 eV/strain < alpha 55.766721 Degrees dE/de4(yz) 0.000000 eV/strain < beta 55.766721 Degrees dE/de5(xz) 0.000000 eV/strain < gamma 55.766721 Degrees dE/de6(xy) 0.000000 eV/strain --- > a 5.153232 Angstrom dE/de1(xx) -0.000421 eV/strain > b 5.153232 Angstrom dE/de2(yy) 0.000000 eV/strain > c 5.153232 Angstrom dE/de3(zz) 0.000331 eV/strain > alpha 55.766661 Degrees dE/de4(yz) 0.000000 eV/strain > beta 55.766661 Degrees dE/de5(xz) 0.000000 eV/strain > gamma 55.766661 Degrees dE/de6(xy) 0.000000 eV/strain 237c238 < Primitive cell volume = 87.266162 Angs**3 --- > Primitive cell volume = 87.266137 Angs**3 239c240 < Density of cell = 3.880341 g/cm**3 --- > Density of cell = 3.880343 g/cm**3 243c244 < a = 4.820054 b = 4.820054 c = 13.011658 --- > a = 4.820052 b = 4.820052 c = 13.011668 246c247 < Non-primitive cell volume = 261.798487 Angs**3 --- > Non-primitive cell volume = 261.798410 Angs**3 255,258c256,259 < 1 Al c 0.000000 0.000000 0.000003 0.000000 < 2 O c -0.000242 0.000000 0.000000 0.000000 < 3 Al s 0.000000 0.000000 -0.000388 0.000000 < 4 O s 0.000315 0.000000 0.000000 0.000000 --- > 1 Al c 0.000000 0.000000 -0.000965 0.000000 > 2 O c -0.001689 0.000000 0.000000 0.000000 > 3 Al s 0.000000 0.000000 0.002368 0.000000 > 4 O s -0.002750 0.000000 0.000000 0.000000 260c261 < Maximum abs 0.000315 0.000000 0.000388 0.000000 --- > Maximum abs 0.002750 0.000000 0.002368 0.000000 275c276 < z -0.0000 0.3340 -1.8325 --- > z -0.0000 0.3341 -1.8325 286,291c287,292 < 1 607.5122 322.9448 182.3240 44.5916 0.0000 0.0000 < 2 322.9448 607.5122 182.3240 -44.5916 0.0000 0.0000 < 3 182.3240 182.3240 606.3490 -0.0000 0.0000 0.0000 < 4 44.5916 -44.5916 -0.0000 95.6295 0.0000 0.0000 < 5 0.0000 0.0000 0.0000 0.0000 95.6295 44.5916 < 6 0.0000 0.0000 0.0000 0.0000 44.5916 142.2837 --- > 1 607.5119 322.9412 182.3242 44.5913 0.0000 0.0000 > 2 322.9412 607.5119 182.3242 -44.5913 0.0000 0.0000 > 3 182.3242 182.3242 606.3524 -0.0000 0.0000 0.0000 > 4 44.5913 -44.5913 -0.0000 95.6318 0.0000 0.0000 > 5 0.0000 0.0000 0.0000 0.0000 95.6318 44.5913 > 6 0.0000 0.0000 0.0000 0.0000 44.5913 142.2854 303,304c304,305 < 4 -0.001919 0.001919 -0.000000 0.012247 -0.000000 0.000000 < 5 0.000000 -0.000000 0.000000 -0.000000 0.012247 -0.003838 --- > 4 -0.001919 0.001919 -0.000000 0.012246 -0.000000 0.000000 > 5 0.000000 -0.000000 0.000000 -0.000000 0.012246 -0.003838 313,314c314,315 < Bulk Modulus (GPa) = 352.01360 355.17322 353.59341 < Shear Modulus (GPa) = 110.52805 142.29390 126.41098 --- > Bulk Modulus (GPa) = 352.01356 355.17284 353.59320 > Shear Modulus (GPa) = 110.53083 142.29557 126.41320 316,317c317,318 < Velocity S-wave (km/s) = 5.33705 6.05561 5.70765 < Velocity P-wave (km/s) = 11.34442 11.85012 11.60003 --- > Velocity S-wave (km/s) = 5.33712 6.05565 5.70770 > Velocity P-wave (km/s) = 11.34446 11.85014 11.60006 323c324 < Youngs Moduli (GPa) = 374.96406 374.96406 534.89592 --- > Youngs Moduli (GPa) = 374.96954 374.96954 534.89881 325,326c326,327 < Poissons Ratio (x) = 0.54318 0.19595 < Poissons Ratio (y) = 0.54318 0.19595 --- > Poissons Ratio (x) = 0.54317 0.19595 > Poissons Ratio (y) = 0.54317 0.19595 336,338c337,339 < x 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 < y -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 < z -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 --- > x -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 > y 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 > z -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 347,349c348,350 < x 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 < y -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 < z -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 --- > x -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 > y 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 > z -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 358,360c359,361 < x 11.29307 -0.00000 0.00000 < y -0.00000 11.29307 -0.00000 < z 0.00000 -0.00000 16.36466 --- > x 11.29309 -0.00000 0.00000 > y -0.00000 11.29309 -0.00000 > z 0.00000 -0.00000 16.36434 376c377 < 1 = 3.36052 2 = 3.36052 3 = 4.04533 --- > 1 = 3.36052 2 = 3.36052 3 = 4.04529 382c383 < 1 = 2.37278 2 = 2.37278 3 = 2.46766 --- > 1 = 2.37279 2 = 2.37279 3 = 2.46766 386c387 < Time to end of optimisation = 0.0896 seconds --- > Time to end of optimisation = 0.0899 seconds 389c390 < Peak dynamic memory used = 0.60 MB --- > Peak dynamic memory used = 0.59 MB 397,400c398,402 < Calculation of reciprocal space energy using symmetry 0.0008 < Calculation of real space energy and derivatives 0.0172 < Calculation of real space energy using symmetry 0.0627 < Symmetry generation of equivalent positions 0.0005 --- > Calculation of reciprocal space energy and derivatives 0.0016 > Calculation of reciprocal space energy using symmetry 0.0025 > Calculation of real space energy and derivatives 0.0216 > Calculation of real space energy using symmetry 0.0587 > Symmetry generation of equivalent positions 0.0004 402c404 < Total CPU time 0.0896 --- > Total CPU time 0.0899 410c412 < Job Finished at 15:23.20 21st December 2016 --- > Job Finished at 09:00.37 29th July 2013 example20.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 15c15 < Job Started at 15:23.21 21st December 2016 --- > Job Started at 13:05.07 8th October 2013 19c19 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 308c308 < Temperature (K) = 299.169447 296.705758 --- > Temperature (K) = 299.169446 296.705758 323c323 < Pressure (GPa) = -1.006397 -1.237372 --- > Pressure (GPa) = -1.006396 -1.237372 336c336 < Temperature (K) = 300.996156 297.868556 --- > Temperature (K) = 300.996153 297.868555 350c350 < Temperature (K) = 298.035342 297.887087 --- > Temperature (K) = 298.035341 297.887087 364c364 < Temperature (K) = 295.976136 297.695992 --- > Temperature (K) = 295.976137 297.695992 386c386 < Cell volume : (A**3) = 769.867113 770.239168 --- > Cell volume : (A**3) = 769.867114 770.239168 392c392 < Temperature (K) = 302.568856 298.221803 --- > Temperature (K) = 302.568856 298.221802 407c407 < Pressure (GPa) = 0.339761 -0.455776 --- > Pressure (GPa) = 0.339761 -0.455775 414c414 < Cell volume : (A**3) = 770.109446 770.211853 --- > Cell volume : (A**3) = 770.109447 770.211853 418c418 < Potential energy (eV) = -1540.416970 -1540.980119 --- > Potential energy (eV) = -1540.416969 -1540.980119 420c420 < Temperature (K) = 296.343335 298.072404 --- > Temperature (K) = 296.343335 298.072403 434,435c434,435 < Temperature (K) = 302.886314 298.393331 < Pressure (GPa) = -0.854324 -0.462181 --- > Temperature (K) = 302.886313 298.393331 > Pressure (GPa) = -0.854325 -0.462181 448c448 < Temperature (K) = 300.904740 298.550294 --- > Temperature (K) = 300.904741 298.550294 462c462 < Temperature (K) = 297.937128 298.514225 --- > Temperature (K) = 297.937129 298.514225 476c476 < Temperature (K) = 302.425808 298.731536 --- > Temperature (K) = 302.425808 298.731535 484c484 < Cell volume : (A**3) = 769.239072 770.088296 --- > Cell volume : (A**3) = 769.239071 770.088296 504c504 < Temperature (K) = 298.920751 298.929596 --- > Temperature (K) = 298.920752 298.929596 518c518 < Temperature (K) = 299.632709 298.963078 --- > Temperature (K) = 299.632710 298.963078 532c532 < Temperature (K) = 301.408345 299.074226 --- > Temperature (K) = 301.408346 299.074226 545,546c545,546 < Total energy (eV) = -1539.783503 -1539.567936 < Temperature (K) = 300.232611 299.124591 --- > Total energy (eV) = -1539.783503 -1539.567935 > Temperature (K) = 300.232613 299.124591 573,574c573,574 < Total energy (eV) = -1540.028947 -1539.597214 < Temperature (K) = 301.863350 299.316953 --- > Total energy (eV) = -1540.028948 -1539.597214 > Temperature (K) = 301.863348 299.316953 602c602 < Temperature (K) = 297.163688 299.197829 --- > Temperature (K) = 297.163688 299.197830 616c616 < Temperature (K) = 302.145596 299.303107 --- > Temperature (K) = 302.145597 299.303107 642c642 < Potential energy (eV) = -1541.323770 -1541.011608 --- > Potential energy (eV) = -1541.323770 -1541.011607 658c658 < Temperature (K) = 296.784649 299.189893 --- > Temperature (K) = 296.784648 299.189893 672c672 < Temperature (K) = 301.105773 299.249764 --- > Temperature (K) = 301.105774 299.249764 686c686 < Temperature (K) = 301.328764 299.312764 --- > Temperature (K) = 301.328763 299.312764 712c712 < Potential energy (eV) = -1541.155827 -1541.018355 --- > Potential energy (eV) = -1541.155826 -1541.018355 714c714 < Temperature (K) = 299.921120 299.346884 --- > Temperature (K) = 299.921118 299.346884 721c721 < Cell angle : gamma (o) = 94.730677 94.745667 --- > Cell angle : gamma (o) = 94.730678 94.745667 728c728 < Temperature (K) = 301.769319 299.414173 --- > Temperature (K) = 301.769318 299.414173 743c743 < Pressure (GPa) = 0.230574 -0.542078 --- > Pressure (GPa) = 0.230573 -0.542078 754c754 < Potential energy (eV) = -1541.559385 -1541.050661 --- > Potential energy (eV) = -1541.559385 -1541.050660 778c778 < Cell volume : (A**3) = 767.765896 769.094019 --- > Cell volume : (A**3) = 767.765895 769.094018 792c792 < Cell volume : (A**3) = 767.894262 769.064025 --- > Cell volume : (A**3) = 767.894261 769.064025 798c798 < Temperature (K) = 303.919736 299.463254 --- > Temperature (K) = 303.919737 299.463254 806c806 < Cell volume : (A**3) = 767.995038 769.037952 --- > Cell volume : (A**3) = 767.995037 769.037952 820c820 < Cell volume : (A**3) = 768.029956 769.013952 --- > Cell volume : (A**3) = 768.029955 769.013952 826,827c826,827 < Temperature (K) = 296.720541 299.412948 < Pressure (GPa) = -0.410388 -0.423538 --- > Temperature (K) = 296.720542 299.412948 > Pressure (GPa) = -0.410388 -0.423539 834c834 < Cell volume : (A**3) = 767.996764 768.990296 --- > Cell volume : (A**3) = 767.996763 768.990296 839,841c839,841 < Total energy (eV) = -1539.713753 -1539.715719 < Temperature (K) = 299.384796 299.412308 < Pressure (GPa) = -0.969144 -0.436000 --- > Total energy (eV) = -1539.713752 -1539.715719 > Temperature (K) = 299.384794 299.412308 > Pressure (GPa) = -0.969144 -0.436001 854c854 < Temperature (K) = 300.034784 299.426141 --- > Temperature (K) = 300.034785 299.426141 862c862 < Cell volume : (A**3) = 767.656613 768.936030 --- > Cell volume : (A**3) = 767.656612 768.936030 866c866 < Potential energy (eV) = -1540.984908 -1541.069249 --- > Potential energy (eV) = -1540.984909 -1541.069249 868c868 < Temperature (K) = 296.600265 299.364709 --- > Temperature (K) = 296.600266 299.364709 880c880 < Potential energy (eV) = -1540.604492 -1541.059360 --- > Potential energy (eV) = -1540.604493 -1541.059360 882c882 < Temperature (K) = 295.190733 299.275901 --- > Temperature (K) = 295.190732 299.275901 896c896 < Temperature (K) = 299.099000 299.272215 --- > Temperature (K) = 299.098999 299.272215 904c904 < Cell volume : (A**3) = 766.532221 768.810813 --- > Cell volume : (A**3) = 766.532220 768.810813 909c909 < Total energy (eV) = -1539.102202 -1539.678725 --- > Total energy (eV) = -1539.102202 -1539.678724 924,925c924,925 < Temperature (K) = 300.512121 299.345946 < Pressure (GPa) = -1.430760 -0.618356 --- > Temperature (K) = 300.512122 299.345946 > Pressure (GPa) = -1.430759 -0.618356 945,946c945,946 < Cell angle : gamma (o) = 94.707063 94.734855 < Cell volume : (A**3) = 765.641846 768.638156 --- > Cell angle : gamma (o) = 94.707064 94.734855 > Cell volume : (A**3) = 765.641846 768.638155 952,953c952,953 < Temperature (K) = 300.634094 299.386249 < Pressure (GPa) = 0.046780 -0.606935 --- > Temperature (K) = 300.634093 299.386249 > Pressure (GPa) = 0.046781 -0.606935 964c964 < Potential energy (eV) = -1540.860478 -1541.007727 --- > Potential energy (eV) = -1540.860479 -1541.007727 966,967c966,967 < Temperature (K) = 302.660968 299.448036 < Pressure (GPa) = 0.603943 -0.584045 --- > Temperature (K) = 302.660967 299.448036 > Pressure (GPa) = 0.603944 -0.584045 974c974 < Cell volume : (A**3) = 765.636919 768.523850 --- > Cell volume : (A**3) = 765.636919 768.523849 980c980 < Temperature (K) = 302.178040 299.498591 --- > Temperature (K) = 302.178039 299.498591 994c994 < Temperature (K) = 298.561311 299.481550 --- > Temperature (K) = 298.561312 299.481550 1008c1008 < Temperature (K) = 299.020065 299.473309 --- > Temperature (K) = 299.020066 299.473309 1019,1020c1019,1020 < Kinetic energy (eV) = 1.366517 1.355053 < Potential energy (eV) = -1541.147531 -1541.016479 --- > Kinetic energy (eV) = 1.366518 1.355053 > Potential energy (eV) = -1541.147532 -1541.016479 1022c1022 < Temperature (K) = 302.052587 299.518560 --- > Temperature (K) = 302.052588 299.518560 1030c1030 < Cell volume : (A**3) = 766.236142 768.348025 --- > Cell volume : (A**3) = 766.236142 768.348024 1037c1037 < Pressure (GPa) = -0.021070 -0.478185 --- > Pressure (GPa) = -0.021069 -0.478185 1050,1051c1050,1051 < Temperature (K) = 297.308134 299.489942 < Pressure (GPa) = -0.413621 -0.477113 --- > Temperature (K) = 297.308136 299.489942 > Pressure (GPa) = -0.413620 -0.477113 1063,1065c1063,1065 < Total energy (eV) = -1539.665234 -1539.668717 < Temperature (K) = 299.852796 299.495989 < Pressure (GPa) = -0.767792 -0.482020 --- > Total energy (eV) = -1539.665235 -1539.668717 > Temperature (K) = 299.852795 299.495989 > Pressure (GPa) = -0.767791 -0.482020 1077,1078c1077,1078 < Total energy (eV) = -1539.804166 -1539.670937 < Temperature (K) = 301.950092 299.536221 --- > Total energy (eV) = -1539.804167 -1539.670937 > Temperature (K) = 301.950091 299.536221 1092,1093c1092,1093 < Temperature (K) = 299.325758 299.532826 < Pressure (GPa) = -1.120628 -0.501505 --- > Temperature (K) = 299.325759 299.532826 > Pressure (GPa) = -1.120627 -0.501505 1100c1100 < Cell volume : (A**3) = 765.785271 768.165422 --- > Cell volume : (A**3) = 765.785272 768.165422 1104,1107c1104,1107 < Potential energy (eV) = -1541.123349 -1541.031383 < Total energy (eV) = -1539.776527 -1539.676397 < Temperature (K) = 297.699124 299.503720 < Pressure (GPa) = -0.996796 -0.509490 --- > Potential energy (eV) = -1541.123350 -1541.031383 > Total energy (eV) = -1539.776528 -1539.676397 > Temperature (K) = 297.699123 299.503720 > Pressure (GPa) = -0.996795 -0.509490 1120c1120 < Temperature (K) = 298.712574 299.491358 --- > Temperature (K) = 298.712573 299.491358 1134c1134 < Temperature (K) = 300.181183 299.501971 --- > Temperature (K) = 300.181182 299.501971 1156c1156 < Cell volume : (A**3) = 765.368912 768.000319 --- > Cell volume : (A**3) = 765.368913 768.000319 1174c1174 < Potential energy (eV) = -1541.108419 -1541.032481 --- > Potential energy (eV) = -1541.108418 -1541.032481 1176c1176 < Temperature (K) = 298.033300 299.521625 --- > Temperature (K) = 298.033301 299.521625 1184c1184 < Cell volume : (A**3) = 765.559897 767.926840 --- > Cell volume : (A**3) = 765.559898 767.926840 1190c1190 < Temperature (K) = 298.760014 299.510587 --- > Temperature (K) = 298.760016 299.510587 1198c1198 < Cell volume : (A**3) = 765.707176 767.894671 --- > Cell volume : (A**3) = 765.707177 767.894671 1204c1204 < Temperature (K) = 302.999861 299.560434 --- > Temperature (K) = 302.999860 299.560434 1218,1219c1218,1219 < Temperature (K) = 301.791360 299.591855 < Pressure (GPa) = 0.846175 -0.402527 --- > Temperature (K) = 301.791359 299.591855 > Pressure (GPa) = 0.846175 -0.402526 1226c1226 < Cell volume : (A**3) = 766.040009 767.840123 --- > Cell volume : (A**3) = 766.040010 767.840123 1254c1254 < Cell volume : (A**3) = 766.261814 767.795676 --- > Cell volume : (A**3) = 766.261815 767.795676 1260,1261c1260,1261 < Temperature (K) = 300.869248 299.578088 < Pressure (GPa) = -0.126540 -0.375116 --- > Temperature (K) = 300.869247 299.578088 > Pressure (GPa) = -0.126540 -0.375115 1268c1268 < Cell volume : (A**3) = 766.282500 767.775228 --- > Cell volume : (A**3) = 766.282501 767.775228 1274c1274 < Temperature (K) = 299.461471 299.576533 --- > Temperature (K) = 299.461469 299.576533 1282c1282 < Cell volume : (A**3) = 766.228209 767.754601 --- > Cell volume : (A**3) = 766.228210 767.754601 1286c1286 < Potential energy (eV) = -1541.124786 -1541.048263 --- > Potential energy (eV) = -1541.124785 -1541.048263 1288,1289c1288,1289 < Temperature (K) = 297.533854 299.549656 < Pressure (GPa) = -0.623561 -0.380004 --- > Temperature (K) = 297.533855 299.549656 > Pressure (GPa) = -0.623560 -0.380004 1296c1296 < Cell volume : (A**3) = 766.126765 767.733182 --- > Cell volume : (A**3) = 766.126766 767.733182 1302,1303c1302,1303 < Temperature (K) = 298.255860 299.532853 < Pressure (GPa) = -0.540118 -0.382136 --- > Temperature (K) = 298.255861 299.532853 > Pressure (GPa) = -0.540117 -0.382136 1310c1310 < Cell volume : (A**3) = 766.020608 767.710941 --- > Cell volume : (A**3) = 766.020609 767.710941 1338c1338 < Cell volume : (A**3) = 765.898492 767.665576 --- > Cell volume : (A**3) = 765.898493 767.665576 1344,1345c1344,1345 < Temperature (K) = 301.363439 299.599937 < Pressure (GPa) = 0.176992 -0.371072 --- > Temperature (K) = 301.363438 299.599937 > Pressure (GPa) = 0.176993 -0.371072 1352c1352 < Cell volume : (A**3) = 765.903675 767.643553 --- > Cell volume : (A**3) = 765.903676 767.643553 1359c1359 < Pressure (GPa) = 0.432236 -0.361130 --- > Pressure (GPa) = 0.432237 -0.361129 1372,1373c1372,1373 < Temperature (K) = 299.109706 299.579152 < Pressure (GPa) = 0.599305 -0.349374 --- > Temperature (K) = 299.109705 299.579152 > Pressure (GPa) = 0.599306 -0.349374 1380c1380 < Cell volume : (A**3) = 766.047882 767.603512 --- > Cell volume : (A**3) = 766.047883 767.603512 1386c1386 < Temperature (K) = 300.577032 299.591175 --- > Temperature (K) = 300.577030 299.591175 1393,1394c1393,1394 < Cell angle : gamma (o) = 94.743119 94.731711 < Cell volume : (A**3) = 766.155616 767.586067 --- > Cell angle : gamma (o) = 94.743119 94.731712 > Cell volume : (A**3) = 766.155617 767.586067 1402c1402 < Cell parameter : a (A) = 9.186156 9.190507 --- > Cell parameter : a (A) = 9.186157 9.190507 1408c1408 < Cell volume : (A**3) = 766.247597 767.570133 --- > Cell volume : (A**3) = 766.247599 767.570133 1420c1420 < Cell angle : beta (o) = 94.751383 94.772496 --- > Cell angle : beta (o) = 94.751383 94.772497 1422c1422 < Cell volume : (A**3) = 766.301731 767.555211 --- > Cell volume : (A**3) = 766.301733 767.555211 1428c1428 < Temperature (K) = 300.135573 299.532193 --- > Temperature (K) = 300.135575 299.532193 1434c1434 < Cell angle : beta (o) = 94.750309 94.772238 --- > Cell angle : beta (o) = 94.750309 94.772239 1436c1436 < Cell volume : (A**3) = 766.293510 767.540540 --- > Cell volume : (A**3) = 766.293512 767.540540 1457c1457 < Pressure (GPa) = -0.972179 -0.335676 --- > Pressure (GPa) = -0.972180 -0.335676 1464c1464 < Cell volume : (A**3) = 766.045447 767.508331 --- > Cell volume : (A**3) = 766.045448 767.508331 1484,1485c1484,1485 < Temperature (K) = 302.305657 299.569294 < Pressure (GPa) = -1.018943 -0.350546 --- > Temperature (K) = 302.305654 299.569294 > Pressure (GPa) = -1.018944 -0.350546 1492c1492 < Cell volume : (A**3) = 765.697140 767.470021 --- > Cell volume : (A**3) = 765.697141 767.470021 1498c1498 < Temperature (K) = 300.946799 299.584432 --- > Temperature (K) = 300.946797 299.584432 1506c1506 < Cell volume : (A**3) = 765.508531 767.448466 --- > Cell volume : (A**3) = 765.508532 767.448467 1511,1513c1511,1513 < Total energy (eV) = -1539.640286 -1539.676281 < Temperature (K) = 298.865808 299.576621 < Pressure (GPa) = -1.064142 -0.366798 --- > Total energy (eV) = -1539.640285 -1539.676281 > Temperature (K) = 298.865809 299.576620 > Pressure (GPa) = -1.064143 -0.366798 1520c1520 < Cell volume : (A**3) = 765.311952 767.425243 --- > Cell volume : (A**3) = 765.311952 767.425244 1534c1534 < Cell volume : (A**3) = 765.143842 767.400712 --- > Cell volume : (A**3) = 765.143843 767.400712 1540c1540 < Temperature (K) = 301.395128 299.589556 --- > Temperature (K) = 301.395129 299.589556 1548c1548 < Cell volume : (A**3) = 765.040181 767.375600 --- > Cell volume : (A**3) = 765.040182 767.375600 1554c1554 < Temperature (K) = 303.134861 299.626875 --- > Temperature (K) = 303.134862 299.626875 1562c1562 < Cell volume : (A**3) = 765.010983 767.350709 --- > Cell volume : (A**3) = 765.010984 767.350710 1569c1569 < Pressure (GPa) = 0.409929 -0.358560 --- > Pressure (GPa) = 0.409930 -0.358560 1576c1576 < Cell volume : (A**3) = 765.048631 767.326730 --- > Cell volume : (A**3) = 765.048632 767.326730 1582,1583c1582,1583 < Temperature (K) = 297.920414 299.623480 < Pressure (GPa) = 0.745809 -0.347128 --- > Temperature (K) = 297.920413 299.623480 > Pressure (GPa) = 0.745810 -0.347128 1590c1590 < Cell volume : (A**3) = 765.148563 767.304274 --- > Cell volume : (A**3) = 765.148564 767.304274 1596c1596 < Temperature (K) = 299.939323 299.626703 --- > Temperature (K) = 299.939324 299.626703 1604c1604 < Cell volume : (A**3) = 765.299141 767.283814 --- > Cell volume : (A**3) = 765.299142 767.283814 1624,1625c1624,1625 < Temperature (K) = 298.476054 299.645090 < Pressure (GPa) = 0.668876 -0.311778 --- > Temperature (K) = 298.476053 299.645090 > Pressure (GPa) = 0.668875 -0.311778 1632c1632 < Cell volume : (A**3) = 765.600724 767.248773 --- > Cell volume : (A**3) = 765.600725 767.248773 1638c1638 < Temperature (K) = 294.255071 299.591723 --- > Temperature (K) = 294.255072 299.591723 1653c1653 < Pressure (GPa) = 0.141241 -0.299655 --- > Pressure (GPa) = 0.141240 -0.299655 1660c1660 < Cell volume : (A**3) = 765.762807 767.219052 --- > Cell volume : (A**3) = 765.762807 767.219053 1665,1667c1665,1667 < Total energy (eV) = -1539.692211 -1539.692135 < Temperature (K) = 303.982473 299.629720 < Pressure (GPa) = -0.340452 -0.300056 --- > Total energy (eV) = -1539.692212 -1539.692135 > Temperature (K) = 303.982474 299.629720 > Pressure (GPa) = -0.340453 -0.300056 1674c1674 < Cell volume : (A**3) = 765.750015 767.204790 --- > Cell volume : (A**3) = 765.750016 767.204790 1680c1680 < Temperature (K) = 300.248692 299.635672 --- > Temperature (K) = 300.248693 299.635672 1688c1688 < Cell volume : (A**3) = 765.657071 767.189908 --- > Cell volume : (A**3) = 765.657072 767.189908 1694,1695c1694,1695 < Temperature (K) = 298.421466 299.624108 < Pressure (GPa) = -0.892623 -0.309711 --- > Temperature (K) = 298.421468 299.624108 > Pressure (GPa) = -0.892624 -0.309711 1700c1700 < Cell angle : beta (o) = 94.750128 94.765895 --- > Cell angle : beta (o) = 94.750128 94.765896 1708c1708 < Temperature (K) = 300.572422 299.633054 --- > Temperature (K) = 300.572421 299.633054 1716c1716 < Cell volume : (A**3) = 765.347849 767.156727 --- > Cell volume : (A**3) = 765.347849 767.156728 1722c1722 < Temperature (K) = 299.748768 299.634135 --- > Temperature (K) = 299.748767 299.634135 1736c1736 < Temperature (K) = 298.431756 299.623002 --- > Temperature (K) = 298.431755 299.623002 1750,1751c1750,1751 < Temperature (K) = 299.570889 299.622524 < Pressure (GPa) = -0.690085 -0.331542 --- > Temperature (K) = 299.570890 299.622524 > Pressure (GPa) = -0.690084 -0.331542 1764,1765c1764,1765 < Temperature (K) = 298.095720 299.608644 < Pressure (GPa) = -0.520485 -0.333306 --- > Temperature (K) = 298.095719 299.608644 > Pressure (GPa) = -0.520484 -0.333306 1778,1779c1778,1779 < Temperature (K) = 296.604986 299.581584 < Pressure (GPa) = -0.295527 -0.332998 --- > Temperature (K) = 296.604987 299.581584 > Pressure (GPa) = -0.295526 -0.332998 1792,1793c1792,1793 < Temperature (K) = 300.310570 299.588093 < Pressure (GPa) = -0.057944 -0.330556 --- > Temperature (K) = 300.310571 299.588093 > Pressure (GPa) = -0.057943 -0.330556 1800c1800 < Cell volume : (A**3) = 764.640632 767.032995 --- > Cell volume : (A**3) = 764.640633 767.032995 1806c1806 < Temperature (K) = 300.820150 299.598996 --- > Temperature (K) = 300.820151 299.598996 1820c1820 < Temperature (K) = 299.124610 299.594835 --- > Temperature (K) = 299.124611 299.594835 1828c1828 < Cell volume : (A**3) = 764.669347 766.991300 --- > Cell volume : (A**3) = 764.669348 766.991300 1834c1834 < Temperature (K) = 300.779294 299.605135 --- > Temperature (K) = 300.779296 299.605135 1842c1842 < Cell volume : (A**3) = 764.717382 766.971527 --- > Cell volume : (A**3) = 764.717383 766.971527 1856c1856 < Cell volume : (A**3) = 764.779043 766.952626 --- > Cell volume : (A**3) = 764.779044 766.952626 1861,1862c1861,1862 < Total energy (eV) = -1539.664798 -1539.686245 < Temperature (K) = 300.218649 299.626612 --- > Total energy (eV) = -1539.664799 -1539.686245 > Temperature (K) = 300.218649 299.626613 1870c1870 < Cell volume : (A**3) = 764.834816 766.934525 --- > Cell volume : (A**3) = 764.834817 766.934525 1876c1876 < Temperature (K) = 299.982568 299.629629 --- > Temperature (K) = 299.982567 299.629629 1884c1884 < Cell volume : (A**3) = 764.871916 766.917045 --- > Cell volume : (A**3) = 764.871917 766.917045 1898c1898 < Cell volume : (A**3) = 764.892538 766.900032 --- > Cell volume : (A**3) = 764.892539 766.900033 1918c1918 < Temperature (K) = 300.458176 299.640496 --- > Temperature (K) = 300.458174 299.640496 1926c1926 < Cell volume : (A**3) = 764.903505 766.867028 --- > Cell volume : (A**3) = 764.903505 766.867029 1932c1932 < Temperature (K) = 299.587774 299.640064 --- > Temperature (K) = 299.587773 299.640064 1937c1937 < Cell angle : alpha (o) = 94.766342 94.763725 --- > Cell angle : alpha (o) = 94.766341 94.763725 1945,1946c1945,1946 < Total energy (eV) = -1539.676581 -1539.687733 < Temperature (K) = 298.003808 299.626761 --- > Total energy (eV) = -1539.676580 -1539.687733 > Temperature (K) = 298.003807 299.626761 1954c1954 < Cell volume : (A**3) = 764.922274 766.835241 --- > Cell volume : (A**3) = 764.922275 766.835241 1958c1958 < Potential energy (eV) = -1540.958051 -1541.042588 --- > Potential energy (eV) = -1540.958050 -1541.042588 1974c1974 < Temperature (K) = 302.411432 299.657616 --- > Temperature (K) = 302.411431 299.657616 1986,1988c1986,1988 < Potential energy (eV) = -1541.255787 -1541.045259 < Total energy (eV) = -1539.903808 -1539.689606 < Temperature (K) = 298.839033 299.651120 --- > Potential energy (eV) = -1541.255786 -1541.045259 > Total energy (eV) = -1539.903807 -1539.689606 > Temperature (K) = 298.839034 299.651120 1996c1996 < Cell volume : (A**3) = 765.090704 766.792339 --- > Cell volume : (A**3) = 765.090705 766.792339 2000,2002c2000,2002 < Potential energy (eV) = -1541.077877 -1541.045516 < Total energy (eV) = -1539.729500 -1539.689920 < Temperature (K) = 298.042856 299.638456 --- > Potential energy (eV) = -1541.077876 -1541.045516 > Total energy (eV) = -1539.729499 -1539.689920 > Temperature (K) = 298.042857 299.638456 2010c2010 < Cell volume : (A**3) = 765.153077 766.779431 --- > Cell volume : (A**3) = 765.153078 766.779432 2016c2016 < Temperature (K) = 302.193783 299.658420 --- > Temperature (K) = 302.193782 299.658420 2024c2024 < Cell volume : (A**3) = 765.222364 766.767267 --- > Cell volume : (A**3) = 765.222365 766.767267 2038c2038 < Cell volume : (A**3) = 765.276489 766.755710 --- > Cell volume : (A**3) = 765.276491 766.755711 2044c2044 < Temperature (K) = 296.225075 299.639154 --- > Temperature (K) = 296.225077 299.639154 2052c2052 < Cell volume : (A**3) = 765.313976 766.744620 --- > Cell volume : (A**3) = 765.313977 766.744620 2058,2059c2058,2059 < Temperature (K) = 298.189706 299.628089 < Pressure (GPa) = 0.206855 -0.250717 --- > Temperature (K) = 298.189708 299.628089 > Pressure (GPa) = 0.206854 -0.250717 2066c2066 < Cell volume : (A**3) = 765.350293 766.733976 --- > Cell volume : (A**3) = 765.350294 766.733977 2072c2072 < Temperature (K) = 302.343923 299.648664 --- > Temperature (K) = 302.343920 299.648664 2080c2080 < Cell volume : (A**3) = 765.382699 766.723739 --- > Cell volume : (A**3) = 765.382700 766.723740 2086,2087c2086,2087 < Temperature (K) = 301.392579 299.661776 < Pressure (GPa) = 0.098419 -0.245117 --- > Temperature (K) = 301.392578 299.661776 > Pressure (GPa) = 0.098418 -0.245117 2094c2094 < Cell volume : (A**3) = 765.402985 766.713809 --- > Cell volume : (A**3) = 765.402986 766.713809 2098,2099c2098,2099 < Potential energy (eV) = -1541.237203 -1541.049456 < Total energy (eV) = -1539.879930 -1539.693743 --- > Potential energy (eV) = -1541.237202 -1541.049456 > Total energy (eV) = -1539.879929 -1539.693743 2101c2101 < Pressure (GPa) = 0.155104 -0.242124 --- > Pressure (GPa) = 0.155103 -0.242124 2108c2108 < Cell volume : (A**3) = 765.423795 766.704182 --- > Cell volume : (A**3) = 765.423796 766.704182 2112c2112 < Potential energy (eV) = -1541.269784 -1541.051088 --- > Potential energy (eV) = -1541.269783 -1541.051088 2114c2114 < Temperature (K) = 300.378914 299.669662 --- > Temperature (K) = 300.378915 299.669662 2122c2122 < Cell volume : (A**3) = 765.457534 766.694948 --- > Cell volume : (A**3) = 765.457535 766.694948 2127c2127 < Total energy (eV) = -1539.956912 -1539.697275 --- > Total energy (eV) = -1539.956911 -1539.697275 2136c2136 < Cell volume : (A**3) = 765.501096 766.686169 --- > Cell volume : (A**3) = 765.501096 766.686170 2150c2150 < Cell volume : (A**3) = 765.551492 766.677887 --- > Cell volume : (A**3) = 765.551493 766.677887 2156c2156 < Temperature (K) = 298.431175 299.663756 --- > Temperature (K) = 298.431174 299.663756 2170c2170 < Temperature (K) = 298.121865 299.652663 --- > Temperature (K) = 298.121868 299.652663 2178c2178 < Cell volume : (A**3) = 765.681693 766.663054 --- > Cell volume : (A**3) = 765.681693 766.663055 2183,2185c2183,2185 < Total energy (eV) = -1539.706356 -1539.701106 < Temperature (K) = 300.970662 299.662077 < Pressure (GPa) = 0.299798 -0.218234 --- > Total energy (eV) = -1539.706357 -1539.701106 > Temperature (K) = 300.970664 299.662077 > Pressure (GPa) = 0.299799 -0.218234 2192c2192 < Cell volume : (A**3) = 765.745370 766.656499 --- > Cell volume : (A**3) = 765.745370 766.656500 2197c2197 < Total energy (eV) = -1539.870379 -1539.702306 --- > Total energy (eV) = -1539.870380 -1539.702306 2199c2199 < Pressure (GPa) = 0.148799 -0.215619 --- > Pressure (GPa) = 0.148800 -0.215619 2206c2206 < Cell volume : (A**3) = 765.786380 766.650328 --- > Cell volume : (A**3) = 765.786381 766.650329 2212,2213c2212,2213 < Temperature (K) = 298.125601 299.662828 < Pressure (GPa) = 0.025267 -0.213918 --- > Temperature (K) = 298.125600 299.662828 > Pressure (GPa) = 0.025268 -0.213918 2220c2220 < Cell volume : (A**3) = 765.802459 766.644357 --- > Cell volume : (A**3) = 765.802459 766.644358 2225,2226c2225,2226 < Total energy (eV) = -1539.657744 -1539.703218 < Temperature (K) = 297.197306 299.645586 --- > Total energy (eV) = -1539.657745 -1539.703218 > Temperature (K) = 297.197305 299.645586 2234c2234 < Cell volume : (A**3) = 765.796543 766.638429 --- > Cell volume : (A**3) = 765.796544 766.638429 2238c2238 < Potential energy (eV) = -1540.841437 -1541.057337 --- > Potential energy (eV) = -1540.841438 -1541.057337 2240c2240 < Temperature (K) = 298.747930 299.639353 --- > Temperature (K) = 298.747931 299.639353 2248c2248 < Cell volume : (A**3) = 765.758459 766.632318 --- > Cell volume : (A**3) = 765.758460 766.632318 2253,2255c2253,2255 < Total energy (eV) = -1539.404720 -1539.699688 < Temperature (K) = 298.477206 299.631338 < Pressure (GPa) = -0.602816 -0.216895 --- > Total energy (eV) = -1539.404721 -1539.699688 > Temperature (K) = 298.477207 299.631338 > Pressure (GPa) = -0.602817 -0.216895 2262c2262 < Cell volume : (A**3) = 765.676399 766.625725 --- > Cell volume : (A**3) = 765.676399 766.625726 2269c2269 < Pressure (GPa) = -0.827952 -0.221116 --- > Pressure (GPa) = -0.827953 -0.221116 2276c2276 < Cell volume : (A**3) = 765.551394 766.618367 --- > Cell volume : (A**3) = 765.551395 766.618367 2280c2280 < Potential energy (eV) = -1540.536295 -1541.048593 --- > Potential energy (eV) = -1540.536296 -1541.048593 2282c2282 < Temperature (K) = 300.703133 299.626883 --- > Temperature (K) = 300.703134 299.626883 2290c2290 < Cell volume : (A**3) = 765.388906 766.610003 --- > Cell volume : (A**3) = 765.388907 766.610003 2296,2297c2296,2297 < Temperature (K) = 302.178331 299.644122 < Pressure (GPa) = -1.106678 -0.232607 --- > Temperature (K) = 302.178330 299.644123 > Pressure (GPa) = -1.106679 -0.232607 2304c2304 < Cell volume : (A**3) = 765.199149 766.600470 --- > Cell volume : (A**3) = 765.199149 766.600471 2310c2310 < Temperature (K) = 300.186619 299.647763 --- > Temperature (K) = 300.186618 299.647763 2317,2318c2317,2318 < Cell angle : gamma (o) = 94.726089 94.725905 < Cell volume : (A**3) = 765.008885 766.589789 --- > Cell angle : gamma (o) = 94.726090 94.725905 > Cell volume : (A**3) = 765.008886 766.589789 2324c2324 < Temperature (K) = 300.536792 299.653690 --- > Temperature (K) = 300.536794 299.653690 2339c2339 < Pressure (GPa) = -0.699966 -0.244954 --- > Pressure (GPa) = -0.699967 -0.244954 2350c2350 < Potential energy (eV) = -1541.076472 -1541.044102 --- > Potential energy (eV) = -1541.076473 -1541.044102 2352c2352 < Temperature (K) = 299.740454 299.664690 --- > Temperature (K) = 299.740451 299.664690 2366c2366 < Temperature (K) = 299.595025 299.664234 --- > Temperature (K) = 299.595021 299.664234 2378c2378 < Potential energy (eV) = -1541.035216 -1541.044095 --- > Potential energy (eV) = -1541.035215 -1541.044095 2394,2395c2394,2395 < Temperature (K) = 297.504496 299.647733 < Pressure (GPa) = -0.566082 -0.253886 --- > Temperature (K) = 297.504501 299.647733 > Pressure (GPa) = -0.566081 -0.253886 2406c2406 < Potential energy (eV) = -1540.704354 -1541.041026 --- > Potential energy (eV) = -1540.704355 -1541.041026 2416c2416 < Cell volume : (A**3) = 764.195576 766.496044 --- > Cell volume : (A**3) = 764.195577 766.496045 2422c2422 < Temperature (K) = 301.505389 299.650828 --- > Temperature (K) = 301.505388 299.650828 2436c2436 < Temperature (K) = 301.286718 299.661181 --- > Temperature (K) = 301.286717 299.661181 2444c2444 < Cell volume : (A**3) = 764.124518 766.466145 --- > Cell volume : (A**3) = 764.124518 766.466146 2448,2450c2448,2450 < Potential energy (eV) = -1540.957244 -1541.037653 < Total energy (eV) = -1539.600595 -1539.681948 < Temperature (K) = 299.871289 299.662503 --- > Potential energy (eV) = -1540.957243 -1541.037653 > Total energy (eV) = -1539.600594 -1539.681948 > Temperature (K) = 299.871288 299.662503 2458c2458 < Cell volume : (A**3) = 764.136154 766.451491 --- > Cell volume : (A**3) = 764.136154 766.451492 2464c2464 < Temperature (K) = 301.612863 299.674693 --- > Temperature (K) = 301.612866 299.674693 2472c2472 < Cell volume : (A**3) = 764.186231 766.437333 --- > Cell volume : (A**3) = 764.186232 766.437334 2478c2478 < Temperature (K) = 302.621232 299.692994 --- > Temperature (K) = 302.621233 299.692994 2486c2486 < Cell volume : (A**3) = 764.264944 766.423840 --- > Cell volume : (A**3) = 764.264944 766.423841 2492,2493c2492,2493 < Temperature (K) = 301.475922 299.704000 < Pressure (GPa) = 0.432028 -0.237402 --- > Temperature (K) = 301.475921 299.704000 > Pressure (GPa) = 0.432027 -0.237402 2500c2500 < Cell volume : (A**3) = 764.345845 766.411013 --- > Cell volume : (A**3) = 764.345846 766.411013 2504,2507c2504,2507 < Potential energy (eV) = -1541.557674 -1541.044925 < Total energy (eV) = -1540.200639 -1539.689026 < Temperature (K) = 299.956610 299.705550 < Pressure (GPa) = 0.408084 -0.233419 --- > Potential energy (eV) = -1541.557673 -1541.044925 > Total energy (eV) = -1540.200638 -1539.689026 > Temperature (K) = 299.956608 299.705550 > Pressure (GPa) = 0.408083 -0.233419 2510c2510 < Cell parameter : c (A) = 9.179927 9.188632 --- > Cell parameter : c (A) = 9.179928 9.188632 2514c2514 < Cell volume : (A**3) = 764.419323 766.398794 --- > Cell volume : (A**3) = 764.419323 766.398795 2520,2521c2520,2521 < Temperature (K) = 299.448167 299.703980 < Pressure (GPa) = 0.398130 -0.229546 --- > Temperature (K) = 299.448168 299.703980 > Pressure (GPa) = 0.398129 -0.229546 2528c2528 < Cell volume : (A**3) = 764.491197 766.387162 --- > Cell volume : (A**3) = 764.491197 766.387163 2534,2535c2534,2535 < Temperature (K) = 299.648841 299.703646 < Pressure (GPa) = 0.284112 -0.226415 --- > Temperature (K) = 299.648845 299.703646 > Pressure (GPa) = 0.284111 -0.226415 2542c2542 < Cell volume : (A**3) = 764.554345 766.376054 --- > Cell volume : (A**3) = 764.554345 766.376055 2548,2549c2548,2549 < Temperature (K) = 299.303066 299.701233 < Pressure (GPa) = 0.087650 -0.224512 --- > Temperature (K) = 299.303067 299.701233 > Pressure (GPa) = 0.087649 -0.224512 2562c2562 < Temperature (K) = 298.592538 299.694594 --- > Temperature (K) = 298.592537 299.694594 2576c2576 < Temperature (K) = 297.888379 299.683843 --- > Temperature (K) = 297.888380 299.683843 2584c2584 < Cell volume : (A**3) = 764.579213 766.344103 --- > Cell volume : (A**3) = 764.579213 766.344104 2590c2590 < Temperature (K) = 299.135813 299.680600 --- > Temperature (K) = 299.135812 299.680600 2598c2598 < Cell volume : (A**3) = 764.556043 766.333523 --- > Cell volume : (A**3) = 764.556043 766.333524 2604c2604 < Temperature (K) = 299.791135 299.681250 --- > Temperature (K) = 299.791130 299.681250 2626c2626 < Cell volume : (A**3) = 764.472463 766.312017 --- > Cell volume : (A**3) = 764.472462 766.312017 2630c2630 < Potential energy (eV) = -1540.925165 -1541.056621 --- > Potential energy (eV) = -1540.925164 -1541.056621 2646c2646 < Temperature (K) = 302.328332 299.686426 --- > Temperature (K) = 302.328331 299.686426 2654c2654 < Cell volume : (A**3) = 764.432965 766.290362 --- > Cell volume : (A**3) = 764.432965 766.290363 2658c2658 < Potential energy (eV) = -1541.259670 -1541.057714 --- > Potential energy (eV) = -1541.259669 -1541.057714 2660c2660 < Temperature (K) = 301.199106 299.695120 --- > Temperature (K) = 301.199105 299.695120 2668c2668 < Cell volume : (A**3) = 764.419782 766.279612 --- > Cell volume : (A**3) = 764.419781 766.279612 2672,2674c2672,2674 < Potential energy (eV) = -1541.227357 -1541.058684 < Total energy (eV) = -1539.878832 -1539.702873 < Temperature (K) = 298.075530 299.685865 --- > Potential energy (eV) = -1541.227356 -1541.058684 > Total energy (eV) = -1539.878831 -1539.702873 > Temperature (K) = 298.075533 299.685865 2688c2688 < Temperature (K) = 299.163316 299.682896 --- > Temperature (K) = 299.163322 299.682896 2696c2696 < Cell volume : (A**3) = 764.428341 766.258480 --- > Cell volume : (A**3) = 764.428340 766.258480 2700c2700 < Potential energy (eV) = -1541.130032 -1541.059237 --- > Potential energy (eV) = -1541.130033 -1541.059237 2702c2702 < Temperature (K) = 300.736253 299.688847 --- > Temperature (K) = 300.736255 299.688847 2710c2710 < Cell volume : (A**3) = 764.472117 766.248387 --- > Cell volume : (A**3) = 764.472117 766.248388 2714c2714 < Potential energy (eV) = -1541.147683 -1541.059733 --- > Potential energy (eV) = -1541.147684 -1541.059733 2716c2716 < Temperature (K) = 299.136042 299.685741 --- > Temperature (K) = 299.136039 299.685741 2729,2731c2729,2731 < Total energy (eV) = -1539.706322 -1539.703937 < Temperature (K) = 298.825414 299.680935 < Pressure (GPa) = 0.397871 -0.206704 --- > Total energy (eV) = -1539.706323 -1539.703937 > Temperature (K) = 298.825411 299.680935 > Pressure (GPa) = 0.397872 -0.206704 2758,2759c2758,2759 < Temperature (K) = 298.077686 299.667119 < Pressure (GPa) = 0.150069 -0.201954 --- > Temperature (K) = 298.077684 299.667119 > Pressure (GPa) = 0.150068 -0.201954 2772,2773c2772,2773 < Temperature (K) = 298.601193 299.661262 < Pressure (GPa) = 0.054531 -0.200540 --- > Temperature (K) = 298.601192 299.661262 > Pressure (GPa) = 0.054530 -0.200540 2786,2787c2786,2787 < Temperature (K) = 299.807337 299.662060 < Pressure (GPa) = -0.049940 -0.199716 --- > Temperature (K) = 299.807338 299.662060 > Pressure (GPa) = -0.049941 -0.199716 2794c2794 < Cell volume : (A**3) = 764.727640 766.196338 --- > Cell volume : (A**3) = 764.727639 766.196338 2799,2800c2799,2800 < Total energy (eV) = -1539.325720 -1539.696308 < Temperature (K) = 299.987176 299.663827 --- > Total energy (eV) = -1539.325721 -1539.696308 > Temperature (K) = 299.987175 299.663827 2814c2814 < Temperature (K) = 299.358780 299.662178 --- > Temperature (K) = 299.358778 299.662178 2828,2829c2828,2829 < Temperature (K) = 299.342574 299.660460 < Pressure (GPa) = -0.510377 -0.202522 --- > Temperature (K) = 299.342575 299.660460 > Pressure (GPa) = -0.510376 -0.202522 2840c2840 < Potential energy (eV) = -1540.557362 -1541.045075 --- > Potential energy (eV) = -1540.557363 -1541.045075 2842,2843c2842,2843 < Temperature (K) = 298.402752 299.653734 < Pressure (GPa) = -0.575268 -0.204541 --- > Temperature (K) = 298.402757 299.653734 > Pressure (GPa) = -0.575267 -0.204541 2854c2854 < Potential energy (eV) = -1540.419964 -1541.041750 --- > Potential energy (eV) = -1540.419965 -1541.041750 2857c2857 < Pressure (GPa) = -0.542784 -0.206367 --- > Pressure (GPa) = -0.542783 -0.206367 2864c2864 < Cell volume : (A**3) = 764.378477 766.152781 --- > Cell volume : (A**3) = 764.378477 766.152782 2870c2870 < Temperature (K) = 302.930580 299.666450 --- > Temperature (K) = 302.930576 299.666450 2884c2884 < Temperature (K) = 303.625567 299.687287 --- > Temperature (K) = 303.625563 299.687287 2897,2899c2897,2899 < Total energy (eV) = -1539.750646 -1539.682715 < Temperature (K) = 300.919823 299.693741 < Pressure (GPa) = -0.179503 -0.207940 --- > Total energy (eV) = -1539.750645 -1539.682715 > Temperature (K) = 300.919821 299.693741 > Pressure (GPa) = -0.179502 -0.207940 2910,2913c2910,2913 < Potential energy (eV) = -1541.130332 -1541.039039 < Total energy (eV) = -1539.775039 -1539.683196 < Temperature (K) = 299.571523 299.693104 < Pressure (GPa) = -0.008880 -0.206909 --- > Potential energy (eV) = -1541.130331 -1541.039039 > Total energy (eV) = -1539.775038 -1539.683196 > Temperature (K) = 299.571525 299.693104 > Pressure (GPa) = -0.008879 -0.206909 2920c2920 < Cell volume : (A**3) = 764.163199 766.112426 --- > Cell volume : (A**3) = 764.163199 766.112427 2926,2927c2926,2927 < Temperature (K) = 300.315651 299.696330 < Pressure (GPa) = 0.195851 -0.204818 --- > Temperature (K) = 300.315654 299.696330 > Pressure (GPa) = 0.195852 -0.204818 2940c2940 < Temperature (K) = 300.623893 299.701111 --- > Temperature (K) = 300.623891 299.701111 2948c2948 < Cell volume : (A**3) = 764.226958 766.092735 --- > Cell volume : (A**3) = 764.226959 766.092736 2954c2954 < Temperature (K) = 300.374693 299.704565 --- > Temperature (K) = 300.374691 299.704565 2962c2962 < Cell volume : (A**3) = 764.303230 766.083558 --- > Cell volume : (A**3) = 764.303230 766.083559 2967,2968c2967,2968 < Total energy (eV) = -1539.952349 -1539.687041 < Temperature (K) = 300.123182 299.706701 --- > Total energy (eV) = -1539.952348 -1539.687041 > Temperature (K) = 300.123183 299.706701 2976c2976 < Cell volume : (A**3) = 764.402402 766.074981 --- > Cell volume : (A**3) = 764.402403 766.074981 2981,2982c2981,2982 < Total energy (eV) = -1539.973818 -1539.688497 < Temperature (K) = 300.228777 299.709351 --- > Total energy (eV) = -1539.973817 -1539.688497 > Temperature (K) = 300.228782 299.709351 2990c2990 < Cell volume : (A**3) = 764.521190 766.067094 --- > Cell volume : (A**3) = 764.521191 766.067094 2995,2996c2995,2996 < Total energy (eV) = -1540.058101 -1539.690363 < Temperature (K) = 301.224019 299.717001 --- > Total energy (eV) = -1540.058102 -1539.690363 > Temperature (K) = 301.224020 299.717001 3004c3004 < Cell volume : (A**3) = 764.645002 766.059912 --- > Cell volume : (A**3) = 764.645003 766.059912 3010c3010 < Temperature (K) = 299.945228 299.718148 --- > Temperature (K) = 299.945227 299.718148 3024c3024 < Temperature (K) = 298.156423 299.710339 --- > Temperature (K) = 298.156422 299.710339 3034c3034 < Average number of iterations to optimise shell positions : 8.30 --- > Average number of iterations to optimise shell positions : 8.28 3043c3043 < Temperature (K) = 283.956968 283.956968 --- > Temperature (K) = 283.956959 283.956959 3051c3051 < Cell volume : (A**3) = 765.208219 765.208219 --- > Cell volume : (A**3) = 765.208220 765.208220 3057c3057 < Temperature (K) = 310.150068 297.053518 --- > Temperature (K) = 310.150076 297.053518 3059c3059 < Cell parameter : a (A) = 9.184596 9.182359 --- > Cell parameter : a (A) = 9.184597 9.182359 3065c3065 < Cell volume : (A**3) = 766.282508 765.745363 --- > Cell volume : (A**3) = 766.282508 765.745364 3071c3071 < Temperature (K) = 310.598492 301.568510 --- > Temperature (K) = 310.598463 301.568499 3079c3079 < Cell volume : (A**3) = 767.647448 766.379392 --- > Cell volume : (A**3) = 767.647449 766.379392 3084,3085c3084,3085 < Total energy (eV) = -1539.946236 -1539.975324 < Temperature (K) = 273.566454 294.567996 --- > Total energy (eV) = -1539.946236 -1539.975325 > Temperature (K) = 273.566443 294.567985 3091c3091 < Cell angle : beta (o) = 94.678741 94.722550 --- > Cell angle : beta (o) = 94.678740 94.722550 3093c3093 < Cell volume : (A**3) = 768.774544 766.978180 --- > Cell volume : (A**3) = 768.774545 766.978180 3097c3097 < Potential energy (eV) = -1541.174719 -1541.281328 --- > Potential energy (eV) = -1541.174719 -1541.281329 3099c3099 < Temperature (K) = 290.579187 293.770234 --- > Temperature (K) = 290.579279 293.770244 3104c3104 < Cell angle : alpha (o) = 94.669036 94.728285 --- > Cell angle : alpha (o) = 94.669035 94.728285 3107c3107 < Cell volume : (A**3) = 769.223349 767.427214 --- > Cell volume : (A**3) = 769.223351 767.427214 3112,3113c3112,3113 < Total energy (eV) = -1539.730707 -1539.915352 < Temperature (K) = 337.272883 301.020675 --- > Total energy (eV) = -1539.730706 -1539.915352 > Temperature (K) = 337.272890 301.020685 3120,3121c3120,3121 < Cell angle : gamma (o) = 94.897123 94.769264 < Cell volume : (A**3) = 768.701028 767.639516 --- > Cell angle : gamma (o) = 94.897123 94.769265 > Cell volume : (A**3) = 768.701029 767.639517 3125,3128c3125,3128 < Potential energy (eV) = -1541.206060 -1541.267038 < Total energy (eV) = -1539.742938 -1539.890721 < Temperature (K) = 323.405897 304.218564 < Pressure (GPa) = -0.414945 -0.211392 --- > Potential energy (eV) = -1541.206059 -1541.267038 > Total energy (eV) = -1539.742938 -1539.890722 > Temperature (K) = 323.405783 304.218556 > Pressure (GPa) = -0.414946 -0.211392 3132c3132 < Cell angle : alpha (o) = 94.621983 94.701001 --- > Cell angle : alpha (o) = 94.621983 94.701000 3135c3135 < Cell volume : (A**3) = 767.172629 767.572818 --- > Cell volume : (A**3) = 767.172630 767.572819 3141c3141 < Temperature (K) = 289.850206 302.422519 --- > Temperature (K) = 289.850194 302.422511 3147c3147 < Cell angle : beta (o) = 94.448513 94.624587 --- > Cell angle : beta (o) = 94.448512 94.624587 3149c3149 < Cell volume : (A**3) = 764.926133 767.241982 --- > Cell volume : (A**3) = 764.926133 767.241983 3153c3153 < Potential energy (eV) = -1541.170465 -1541.244430 --- > Potential energy (eV) = -1541.170466 -1541.244430 3155,3156c3155,3156 < Temperature (K) = 279.213814 299.843774 < Pressure (GPa) = 0.050535 -0.177012 --- > Temperature (K) = 279.213892 299.843775 > Pressure (GPa) = 0.050534 -0.177012 3161c3161 < Cell angle : beta (o) = 94.408229 94.600547 --- > Cell angle : beta (o) = 94.408228 94.600547 3163c3163 < Cell volume : (A**3) = 762.405271 766.704570 --- > Cell volume : (A**3) = 762.405270 766.704570 3169c3169 < Temperature (K) = 276.867807 297.546178 --- > Temperature (K) = 276.867847 297.546183 3174,3175c3174,3175 < Cell angle : alpha (o) = 94.582058 94.667690 < Cell angle : beta (o) = 94.356413 94.576134 --- > Cell angle : alpha (o) = 94.582057 94.667690 > Cell angle : beta (o) = 94.356413 94.576133 3177c3177 < Cell volume : (A**3) = 759.968823 766.030995 --- > Cell volume : (A**3) = 759.968820 766.030995 3183c3183 < Temperature (K) = 275.726402 295.562562 --- > Temperature (K) = 275.726376 295.562564 3191c3191 < Cell volume : (A**3) = 757.846242 765.286927 --- > Cell volume : (A**3) = 757.846238 765.286927 3197c3197 < Temperature (K) = 300.198436 295.948885 --- > Temperature (K) = 300.198407 295.948884 3205c3205 < Cell volume : (A**3) = 756.229437 764.532136 --- > Cell volume : (A**3) = 756.229432 764.532135 3211c3211 < Temperature (K) = 353.435997 300.370970 --- > Temperature (K) = 353.436001 300.370970 3216,3219c3216,3219 < Cell angle : alpha (o) = 94.611736 94.652426 < Cell angle : beta (o) = 94.126405 94.490819 < Cell angle : gamma (o) = 95.245023 94.961756 < Cell volume : (A**3) = 755.254136 763.818444 --- > Cell angle : alpha (o) = 94.611736 94.652425 > Cell angle : beta (o) = 94.126405 94.490818 > Cell angle : gamma (o) = 95.245023 94.961757 > Cell volume : (A**3) = 755.254130 763.818443 3225c3225 < Temperature (K) = 354.204638 304.216232 --- > Temperature (K) = 354.204671 304.216234 3230c3230 < Cell angle : alpha (o) = 94.622946 94.650320 --- > Cell angle : alpha (o) = 94.622945 94.650320 3232,3233c3232,3233 < Cell angle : gamma (o) = 95.294116 94.985496 < Cell volume : (A**3) = 754.825174 763.176067 --- > Cell angle : gamma (o) = 95.294117 94.985497 > Cell volume : (A**3) = 754.825168 763.176066 3237c3237 < Potential energy (eV) = -1540.823701 -1541.121267 --- > Potential energy (eV) = -1540.823702 -1541.121267 3239c3239 < Temperature (K) = 280.474253 302.633434 --- > Temperature (K) = 280.474225 302.633434 3244c3244 < Cell angle : alpha (o) = 94.657395 94.650792 --- > Cell angle : alpha (o) = 94.657395 94.650791 3246,3247c3246,3247 < Cell angle : gamma (o) = 95.361659 95.010574 < Cell volume : (A**3) = 754.563587 762.601902 --- > Cell angle : gamma (o) = 95.361660 95.010574 > Cell volume : (A**3) = 754.563581 762.601900 3252,3253c3252,3253 < Total energy (eV) = -1539.691326 -1539.748322 < Temperature (K) = 230.410538 298.119503 --- > Total energy (eV) = -1539.691327 -1539.748322 > Temperature (K) = 230.410490 298.119500 3256c3256 < Cell parameter : b (A) = 9.095379 9.151334 --- > Cell parameter : b (A) = 9.095380 9.151334 3259,3261c3259,3261 < Cell angle : beta (o) = 93.958086 94.400273 < Cell angle : gamma (o) = 95.454190 95.038300 < Cell volume : (A**3) = 754.073766 762.068893 --- > Cell angle : beta (o) = 93.958085 94.400273 > Cell angle : gamma (o) = 95.454191 95.038300 > Cell volume : (A**3) = 754.073760 762.068892 3267c3267 < Temperature (K) = 266.430833 296.255463 --- > Temperature (K) = 266.430835 296.255461 3273,3275c3273,3275 < Cell angle : beta (o) = 93.899765 94.370831 < Cell angle : gamma (o) = 95.573282 95.069769 < Cell volume : (A**3) = 753.238250 761.549444 --- > Cell angle : beta (o) = 93.899764 94.370831 > Cell angle : gamma (o) = 95.573283 95.069770 > Cell volume : (A**3) = 753.238246 761.549442 3280,3281c3280,3281 < Total energy (eV) = -1539.324577 -1539.716191 < Temperature (K) = 344.945566 298.960469 --- > Total energy (eV) = -1539.324576 -1539.716191 > Temperature (K) = 344.945598 298.960468 3285c3285 < Cell parameter : c (A) = 9.136992 9.160289 --- > Cell parameter : c (A) = 9.136991 9.160289 3287,3289c3287,3289 < Cell angle : beta (o) = 93.818615 94.340152 < Cell angle : gamma (o) = 95.712919 95.105500 < Cell volume : (A**3) = 752.263152 761.033539 --- > Cell angle : beta (o) = 93.818614 94.340152 > Cell angle : gamma (o) = 95.712920 95.105500 > Cell volume : (A**3) = 752.263148 761.033537 3295c3295 < Temperature (K) = 359.999713 302.173061 --- > Temperature (K) = 359.999711 302.173060 3301,3303c3301,3303 < Cell angle : beta (o) = 93.712046 94.307094 < Cell angle : gamma (o) = 95.858074 95.145109 < Cell volume : (A**3) = 751.522894 760.532979 --- > Cell angle : beta (o) = 93.712045 94.307094 > Cell angle : gamma (o) = 95.858075 95.145110 > Cell volume : (A**3) = 751.522891 760.532976 3307c3307 < Potential energy (eV) = -1540.780113 -1541.042397 --- > Potential energy (eV) = -1540.780112 -1541.042397 3309,3310c3309,3310 < Temperature (K) = 317.776083 302.953212 < Pressure (GPa) = 0.192407 -0.008146 --- > Temperature (K) = 317.776105 302.953212 > Pressure (GPa) = 0.192406 -0.008146 3315,3317c3315,3317 < Cell angle : beta (o) = 93.590100 94.271244 < Cell angle : gamma (o) = 95.985589 95.187133 < Cell volume : (A**3) = 751.234416 760.068050 --- > Cell angle : beta (o) = 93.590099 94.271244 > Cell angle : gamma (o) = 95.985590 95.187134 > Cell volume : (A**3) = 751.234413 760.068048 3322,3323c3322,3323 < Total energy (eV) = -1539.518687 -1539.664513 < Temperature (K) = 279.210715 301.822617 --- > Total energy (eV) = -1539.518686 -1539.664513 > Temperature (K) = 279.210702 301.822617 3329,3331c3329,3331 < Cell angle : beta (o) = 93.466859 94.232940 < Cell angle : gamma (o) = 96.069464 95.229149 < Cell volume : (A**3) = 751.266693 759.648938 --- > Cell angle : beta (o) = 93.466858 94.232940 > Cell angle : gamma (o) = 96.069465 95.229149 > Cell volume : (A**3) = 751.266690 759.648936 3335,3338c3335,3338 < Potential energy (eV) = -1540.746980 -1541.017126 < Total energy (eV) = -1539.578391 -1539.660599 < Temperature (K) = 258.302895 299.844448 < Pressure (GPa) = 0.091581 -0.000913 --- > Potential energy (eV) = -1540.746979 -1541.017126 > Total energy (eV) = -1539.578390 -1539.660599 > Temperature (K) = 258.302817 299.844444 > Pressure (GPa) = 0.091580 -0.000913 3343,3345c3343,3345 < Cell angle : beta (o) = 93.351441 94.192872 < Cell angle : gamma (o) = 96.094253 95.268472 < Cell volume : (A**3) = 751.414382 759.274640 --- > Cell angle : beta (o) = 93.351440 94.192872 > Cell angle : gamma (o) = 96.094254 95.268472 > Cell volume : (A**3) = 751.414379 759.274638 3349,3351c3349,3351 < Potential energy (eV) = -1540.736339 -1541.004918 < Total energy (eV) = -1539.490840 -1539.653218 < Temperature (K) = 275.302835 298.777421 --- > Potential energy (eV) = -1540.736338 -1541.004918 > Total energy (eV) = -1539.490839 -1539.653218 > Temperature (K) = 275.302857 298.777418 3357,3359c3357,3359 < Cell angle : beta (o) = 93.245517 94.151683 < Cell angle : gamma (o) = 96.065932 95.303144 < Cell volume : (A**3) = 751.737002 758.946917 --- > Cell angle : beta (o) = 93.245516 94.151682 > Cell angle : gamma (o) = 96.065934 95.303145 > Cell volume : (A**3) = 751.736998 758.946914 3362,3365c3362,3365 < Kinetic energy (eV) = 1.486413 1.357313 < Potential energy (eV) = -1540.822789 -1540.997330 < Total energy (eV) = -1539.336375 -1539.640016 < Temperature (K) = 328.554165 300.018119 --- > Kinetic energy (eV) = 1.486414 1.357313 > Potential energy (eV) = -1540.822789 -1540.997329 > Total energy (eV) = -1539.336374 -1539.640016 > Temperature (K) = 328.554351 300.018124 3371,3373c3371,3373 < Cell angle : beta (o) = 93.145180 94.109745 < Cell angle : gamma (o) = 96.003293 95.332317 < Cell volume : (A**3) = 752.493428 758.678021 --- > Cell angle : beta (o) = 93.145178 94.109745 > Cell angle : gamma (o) = 96.003295 95.332317 > Cell volume : (A**3) = 752.493423 758.678019 3378,3379c3378,3379 < Total energy (eV) = -1539.320500 -1539.627236 < Temperature (K) = 331.651680 301.283461 --- > Total energy (eV) = -1539.320500 -1539.627235 > Temperature (K) = 331.651738 301.283468 3384,3387c3384,3387 < Cell angle : alpha (o) = 96.229278 94.975320 < Cell angle : beta (o) = 93.050796 94.067387 < Cell angle : gamma (o) = 95.917823 95.355737 < Cell volume : (A**3) = 753.868516 758.485641 --- > Cell angle : alpha (o) = 96.229277 94.975319 > Cell angle : beta (o) = 93.050794 94.067387 > Cell angle : gamma (o) = 95.917824 95.355738 > Cell volume : (A**3) = 753.868511 758.485639 3390c3390 < Kinetic energy (eV) = 1.369794 1.363298 --- > Kinetic energy (eV) = 1.369793 1.363298 3392,3393c3392,3393 < Total energy (eV) = -1539.459439 -1539.620782 < Temperature (K) = 302.776756 301.340896 --- > Total energy (eV) = -1539.459440 -1539.620782 > Temperature (K) = 302.776605 301.340897 3396c3396 < Cell parameter : b (A) = 9.218377 9.150397 --- > Cell parameter : b (A) = 9.218378 9.150397 3398,3401c3398,3401 < Cell angle : alpha (o) = 96.333767 95.027568 < Cell angle : beta (o) = 92.976134 94.025416 < Cell angle : gamma (o) = 95.806034 95.373056 < Cell volume : (A**3) = 755.824672 758.383296 --- > Cell angle : alpha (o) = 96.333767 95.027567 > Cell angle : beta (o) = 92.976132 94.025415 > Cell angle : gamma (o) = 95.806036 95.373057 > Cell volume : (A**3) = 755.824666 758.383294 3405c3405 < Potential energy (eV) = -1540.986448 -1540.984167 --- > Potential energy (eV) = -1540.986447 -1540.984167 3407c3407 < Temperature (K) = 301.277573 301.338550 --- > Temperature (K) = 301.277426 301.338546 3410c3410 < Cell parameter : b (A) = 9.230045 9.153347 --- > Cell parameter : b (A) = 9.230046 9.153347 3412,3415c3412,3415 < Cell angle : alpha (o) = 96.425537 95.079344 < Cell angle : beta (o) = 92.937568 93.985125 < Cell angle : gamma (o) = 95.660493 95.383702 < Cell volume : (A**3) = 758.071241 758.371739 --- > Cell angle : alpha (o) = 96.425536 95.079344 > Cell angle : beta (o) = 92.937567 93.985125 > Cell angle : gamma (o) = 95.660494 95.383703 > Cell volume : (A**3) = 758.071235 758.371736 3419c3419 < Potential energy (eV) = -1541.060781 -1540.986904 --- > Potential energy (eV) = -1541.060781 -1540.986903 3421c3421 < Temperature (K) = 283.771748 300.711164 --- > Temperature (K) = 283.771763 300.711161 3427,3429c3427,3429 < Cell angle : beta (o) = 92.938300 93.947739 < Cell angle : gamma (o) = 95.481968 95.387212 < Cell volume : (A**3) = 760.089504 758.433087 --- > Cell angle : beta (o) = 92.938298 93.947738 > Cell angle : gamma (o) = 95.481969 95.387212 > Cell volume : (A**3) = 760.089498 758.433084 3434,3435c3434,3435 < Total energy (eV) = -1539.840035 -1539.633820 < Temperature (K) = 256.114510 299.173349 --- > Total energy (eV) = -1539.840034 -1539.633819 > Temperature (K) = 256.114613 299.173349 3441,3443c3441,3443 < Cell angle : beta (o) = 92.972916 93.914124 < Cell angle : gamma (o) = 95.282356 95.383596 < Cell volume : (A**3) = 761.356809 758.533905 --- > Cell angle : beta (o) = 92.972914 93.914123 > Cell angle : gamma (o) = 95.282356 95.383597 > Cell volume : (A**3) = 761.356804 758.533902 3447c3447 < Potential energy (eV) = -1541.023785 -1540.988527 --- > Potential energy (eV) = -1541.023784 -1540.988527 3449,3450c3449,3450 < Temperature (K) = 283.409357 298.647882 < Pressure (GPa) = -0.365678 -0.012681 --- > Temperature (K) = 283.409414 298.647884 > Pressure (GPa) = -0.365677 -0.012681 3454,3457c3454,3457 < Cell angle : alpha (o) = 96.702460 95.232859 < Cell angle : beta (o) = 93.039575 93.884972 < Cell angle : gamma (o) = 95.083459 95.373591 < Cell volume : (A**3) = 761.695586 758.639295 --- > Cell angle : alpha (o) = 96.702460 95.232858 > Cell angle : beta (o) = 93.039573 93.884972 > Cell angle : gamma (o) = 95.083459 95.373592 > Cell volume : (A**3) = 761.695582 758.639292 3461c3461 < Potential energy (eV) = -1541.159288 -1540.994035 --- > Potential energy (eV) = -1541.159287 -1540.994035 3463c3463 < Temperature (K) = 353.084055 300.403888 --- > Temperature (K) = 353.084028 300.403889 3465c3465 < Cell parameter : a (A) = 9.095281 9.152316 --- > Cell parameter : a (A) = 9.095280 9.152316 3469,3471c3469,3471 < Cell angle : beta (o) = 93.140921 93.860971 < Cell angle : gamma (o) = 94.910779 95.358662 < Cell volume : (A**3) = 761.423510 758.729108 --- > Cell angle : beta (o) = 93.140919 93.860970 > Cell angle : gamma (o) = 94.910779 95.358663 > Cell volume : (A**3) = 761.423508 758.729105 3477c3477 < Temperature (K) = 362.765331 302.352683 --- > Temperature (K) = 362.765327 302.352684 3483,3485c3483,3485 < Cell angle : beta (o) = 93.279334 93.842795 < Cell angle : gamma (o) = 94.781752 95.340633 < Cell volume : (A**3) = 761.178851 758.805663 --- > Cell angle : beta (o) = 93.279332 93.842794 > Cell angle : gamma (o) = 94.781752 95.340634 > Cell volume : (A**3) = 761.178850 758.805660 3488c3488 < Kinetic energy (eV) = 1.406974 1.369060 --- > Kinetic energy (eV) = 1.406975 1.369060 3491c3491 < Temperature (K) = 310.995117 302.614575 --- > Temperature (K) = 310.995146 302.614577 3496,3499c3496,3499 < Cell angle : alpha (o) = 96.706984 95.369640 < Cell angle : beta (o) = 93.453481 93.830997 < Cell angle : gamma (o) = 94.699037 95.321191 < Cell volume : (A**3) = 761.527906 758.888155 --- > Cell angle : alpha (o) = 96.706983 95.369640 > Cell angle : beta (o) = 93.453479 93.830997 > Cell angle : gamma (o) = 94.699037 95.321192 > Cell volume : (A**3) = 761.527905 758.888152 3505c3505 < Temperature (K) = 264.931737 301.506256 --- > Temperature (K) = 264.931739 301.506258 3510,3513c3510,3513 < Cell angle : alpha (o) = 96.618981 95.406385 < Cell angle : beta (o) = 93.653546 93.825778 < Cell angle : gamma (o) = 94.656701 95.301647 < Cell volume : (A**3) = 762.657504 758.999018 --- > Cell angle : alpha (o) = 96.618980 95.406385 > Cell angle : beta (o) = 93.653545 93.825777 > Cell angle : gamma (o) = 94.656700 95.301648 > Cell volume : (A**3) = 762.657501 758.999015 3519,3520c3519,3520 < Temperature (K) = 245.856656 299.916268 < Pressure (GPa) = 0.083964 0.025148 --- > Temperature (K) = 245.856659 299.916269 > Pressure (GPa) = 0.083965 0.025148 3525,3527c3525,3527 < Cell angle : beta (o) = 93.863171 93.826846 < Cell angle : gamma (o) = 94.649855 95.283025 < Cell volume : (A**3) = 764.359132 759.152164 --- > Cell angle : beta (o) = 93.863169 93.826846 > Cell angle : gamma (o) = 94.649854 95.283025 > Cell volume : (A**3) = 764.359128 759.152161 3531c3531 < Potential energy (eV) = -1541.369668 -1541.043127 --- > Potential energy (eV) = -1541.369669 -1541.043127 3533,3534c3533,3534 < Temperature (K) = 259.386185 298.790432 < Pressure (GPa) = -0.136482 0.020599 --- > Temperature (K) = 259.386187 298.790434 > Pressure (GPa) = -0.136481 0.020599 3539,3541c3539,3541 < Cell angle : beta (o) = 94.072198 93.833662 < Cell angle : gamma (o) = 94.676263 95.266170 < Cell volume : (A**3) = 766.217470 759.348423 --- > Cell angle : beta (o) = 94.072197 93.833661 > Cell angle : gamma (o) = 94.676263 95.266171 > Cell volume : (A**3) = 766.217465 759.348420 3547,3548c3547,3548 < Temperature (K) = 300.346263 298.832481 < Pressure (GPa) = -0.237477 0.013582 --- > Temperature (K) = 300.346241 298.832483 > Pressure (GPa) = -0.237476 0.013582 3552,3555c3552,3555 < Cell angle : alpha (o) = 96.115323 95.479843 < Cell angle : beta (o) = 94.283436 93.845818 < Cell angle : gamma (o) = 94.733997 95.251787 < Cell volume : (A**3) = 767.856314 759.578366 --- > Cell angle : alpha (o) = 96.115323 95.479842 > Cell angle : beta (o) = 94.283435 93.845817 > Cell angle : gamma (o) = 94.733996 95.251788 > Cell volume : (A**3) = 767.856308 759.578363 3560,3561c3560,3561 < Total energy (eV) = -1539.652439 -1539.696596 < Temperature (K) = 359.833132 300.437762 --- > Total energy (eV) = -1539.652440 -1539.696595 > Temperature (K) = 359.833091 300.437762 3566,3569c3566,3569 < Cell angle : alpha (o) = 95.854997 95.489715 < Cell angle : beta (o) = 94.504967 93.863164 < Cell angle : gamma (o) = 94.818564 95.240386 < Cell volume : (A**3) = 769.087975 759.828619 --- > Cell angle : alpha (o) = 95.854998 95.489715 > Cell angle : beta (o) = 94.504966 93.863163 > Cell angle : gamma (o) = 94.818563 95.240387 > Cell volume : (A**3) = 769.087970 759.828615 3574,3575c3574,3575 < Total energy (eV) = -1539.678607 -1539.696134 < Temperature (K) = 369.794662 302.216144 --- > Total energy (eV) = -1539.678608 -1539.696134 > Temperature (K) = 369.794624 302.216143 3580,3583c3580,3583 < Cell angle : alpha (o) = 95.556017 95.491415 < Cell angle : beta (o) = 94.742167 93.885702 < Cell angle : gamma (o) = 94.916941 95.232093 < Cell volume : (A**3) = 769.865254 760.085968 --- > Cell angle : alpha (o) = 95.556018 95.491415 > Cell angle : beta (o) = 94.742166 93.885702 > Cell angle : gamma (o) = 94.916940 95.232093 > Cell volume : (A**3) = 769.865251 760.085965 3589c3589 < Temperature (K) = 292.551093 301.974518 --- > Temperature (K) = 292.551101 301.974517 3595,3597c3595,3597 < Cell angle : beta (o) = 94.999995 93.913560 < Cell angle : gamma (o) = 95.003694 95.226383 < Cell volume : (A**3) = 770.158226 760.337775 --- > Cell angle : beta (o) = 94.999995 93.913559 > Cell angle : gamma (o) = 95.003692 95.226383 > Cell volume : (A**3) = 770.158226 760.337772 3602,3603c3602,3603 < Total energy (eV) = -1540.250156 -1539.717415 < Temperature (K) = 232.884041 300.289384 --- > Total energy (eV) = -1540.250157 -1539.717415 > Temperature (K) = 232.884042 300.289383 3608c3608 < Cell angle : alpha (o) = 94.933514 95.471681 --- > Cell angle : alpha (o) = 94.933515 95.471681 3610,3611c3610,3611 < Cell angle : gamma (o) = 95.051744 95.222124 < Cell volume : (A**3) = 769.978369 760.572911 --- > Cell angle : gamma (o) = 95.051743 95.222124 > Cell volume : (A**3) = 769.978371 760.572908 3617c3617 < Temperature (K) = 245.511711 298.985154 --- > Temperature (K) = 245.511716 298.985153 3621c3621 < Cell parameter : c (A) = 9.147168 9.158784 --- > Cell parameter : c (A) = 9.147169 9.158784 3623,3625c3623,3625 < Cell angle : beta (o) = 95.578398 93.985770 < Cell angle : gamma (o) = 95.050278 95.218032 < Cell volume : (A**3) = 769.460820 760.784528 --- > Cell angle : beta (o) = 95.578398 93.985769 > Cell angle : gamma (o) = 95.050277 95.218032 > Cell volume : (A**3) = 769.460823 760.784525 3631c3631 < Temperature (K) = 295.386977 298.901475 --- > Temperature (K) = 295.387033 298.901476 3636,3639c3636,3639 < Cell angle : alpha (o) = 94.382480 95.427229 < Cell angle : beta (o) = 95.869480 94.029577 < Cell angle : gamma (o) = 95.009017 95.213171 < Cell volume : (A**3) = 768.825186 760.971520 --- > Cell angle : alpha (o) = 94.382481 95.427229 > Cell angle : beta (o) = 95.869480 94.029576 > Cell angle : gamma (o) = 95.009015 95.213171 > Cell volume : (A**3) = 768.825190 760.971517 3643,3645c3643,3645 < Potential energy (eV) = -1541.240115 -1541.093289 < Total energy (eV) = -1539.826072 -1539.739623 < Temperature (K) = 312.557504 299.211839 --- > Potential energy (eV) = -1541.240116 -1541.093289 > Total energy (eV) = -1539.826073 -1539.739623 > Temperature (K) = 312.557547 299.211841 3647c3647 < Cell parameter : a (A) = 9.346414 9.178289 --- > Cell parameter : a (A) = 9.346414 9.178288 3650c3650 < Cell angle : alpha (o) = 94.117741 95.397468 --- > Cell angle : alpha (o) = 94.117742 95.397468 3652,3653c3652,3653 < Cell angle : gamma (o) = 94.947412 95.207131 < Cell volume : (A**3) = 768.286471 761.137769 --- > Cell angle : gamma (o) = 94.947411 95.207131 > Cell volume : (A**3) = 768.286474 761.137766 3659c3659 < Temperature (K) = 299.143692 299.210325 --- > Temperature (K) = 299.143650 299.210326 3664,3667c3664,3667 < Cell angle : alpha (o) = 93.847207 95.363018 < Cell angle : beta (o) = 96.356980 94.128024 < Cell angle : gamma (o) = 94.880566 95.199874 < Cell volume : (A**3) = 767.940844 761.288948 --- > Cell angle : alpha (o) = 93.847208 95.363018 > Cell angle : beta (o) = 96.356981 94.128023 > Cell angle : gamma (o) = 94.880565 95.199874 > Cell volume : (A**3) = 767.940847 761.288946 3673c3673 < Temperature (K) = 305.469059 299.346384 --- > Temperature (K) = 305.468969 299.346383 3680,3681c3680,3681 < Cell angle : gamma (o) = 94.811826 95.191438 < Cell volume : (A**3) = 767.629120 761.426778 --- > Cell angle : gamma (o) = 94.811824 95.191438 > Cell volume : (A**3) = 767.629122 761.426776 3684c3684 < Kinetic energy (eV) = 1.418942 1.355650 --- > Kinetic energy (eV) = 1.418941 1.355650 3686,3688c3686,3688 < Total energy (eV) = -1539.368011 -1539.725174 < Temperature (K) = 313.640339 299.650511 < Pressure (GPa) = -0.438098 -0.021207 --- > Total energy (eV) = -1539.368012 -1539.725174 > Temperature (K) = 313.640277 299.650509 > Pressure (GPa) = -0.438097 -0.021207 3692,3695c3692,3695 < Cell angle : alpha (o) = 93.320479 95.281547 < Cell angle : beta (o) = 96.735763 94.235078 < Cell angle : gamma (o) = 94.736056 95.181749 < Cell volume : (A**3) = 766.940577 761.544093 --- > Cell angle : alpha (o) = 93.320480 95.281547 > Cell angle : beta (o) = 96.735764 94.235077 > Cell angle : gamma (o) = 94.736054 95.181749 > Cell volume : (A**3) = 766.940578 761.544091 3700,3701c3700,3701 < Total energy (eV) = -1539.270682 -1539.715705 < Temperature (K) = 286.676844 299.380226 --- > Total energy (eV) = -1539.270681 -1539.715705 > Temperature (K) = 286.676885 299.380225 3706,3709c3706,3709 < Cell angle : alpha (o) = 93.094561 95.235985 < Cell angle : beta (o) = 96.925419 94.291127 < Cell angle : gamma (o) = 94.651765 95.170708 < Cell volume : (A**3) = 765.514872 761.626818 --- > Cell angle : alpha (o) = 93.094562 95.235985 > Cell angle : beta (o) = 96.925419 94.291126 > Cell angle : gamma (o) = 94.651763 95.170708 > Cell volume : (A**3) = 765.514874 761.626816 3712c3712 < Kinetic energy (eV) = 1.300687 1.353331 --- > Kinetic energy (eV) = 1.300688 1.353331 3714,3715c3714,3715 < Total energy (eV) = -1539.132592 -1539.703805 < Temperature (K) = 287.501552 299.137805 --- > Total energy (eV) = -1539.132591 -1539.703805 > Temperature (K) = 287.501675 299.137805 3720,3723c3720,3723 < Cell angle : alpha (o) = 92.905324 95.188420 < Cell angle : beta (o) = 97.126072 94.348983 < Cell angle : gamma (o) = 94.570938 95.158468 < Cell volume : (A**3) = 763.403295 761.663072 --- > Cell angle : alpha (o) = 92.905325 95.188420 > Cell angle : beta (o) = 97.126072 94.348982 > Cell angle : gamma (o) = 94.570936 95.158468 > Cell volume : (A**3) = 763.403300 761.663070 3726c3726 < Kinetic energy (eV) = 1.656429 1.359393 --- > Kinetic energy (eV) = 1.656430 1.359393 3729,3731c3729,3731 < Temperature (K) = 366.134184 300.477732 < Pressure (GPa) = 0.275115 -0.025442 < Cell parameter : a (A) = 9.268818 9.194605 --- > Temperature (K) = 366.134231 300.477734 > Pressure (GPa) = 0.275114 -0.025442 > Cell parameter : a (A) = 9.268819 9.194605 3734,3737c3734,3737 < Cell angle : alpha (o) = 92.751503 95.139682 < Cell angle : beta (o) = 97.331380 94.408631 < Cell angle : gamma (o) = 94.512536 95.145549 < Cell volume : (A**3) = 761.089695 761.651605 --- > Cell angle : alpha (o) = 92.751504 95.139682 > Cell angle : beta (o) = 97.331381 94.408630 > Cell angle : gamma (o) = 94.512534 95.145549 > Cell volume : (A**3) = 761.089702 761.651603 3740c3740 < Kinetic energy (eV) = 1.725902 1.366579 --- > Kinetic energy (eV) = 1.725901 1.366579 3743,3744c3743,3744 < Temperature (K) = 381.490247 302.066213 < Pressure (GPa) = 0.678413 -0.011701 --- > Temperature (K) = 381.490119 302.066212 > Pressure (GPa) = 0.678412 -0.011701 3748,3751c3748,3751 < Cell angle : alpha (o) = 92.632035 95.090513 < Cell angle : beta (o) = 97.525498 94.469746 < Cell angle : gamma (o) = 94.483700 95.132572 < Cell volume : (A**3) = 759.262932 761.604768 --- > Cell angle : alpha (o) = 92.632036 95.090513 > Cell angle : beta (o) = 97.525498 94.469745 > Cell angle : gamma (o) = 94.483699 95.132572 > Cell volume : (A**3) = 759.262941 761.604766 3755,3758c3755,3758 < Potential energy (eV) = -1540.847888 -1541.039474 < Total energy (eV) = -1539.509299 -1539.673433 < Temperature (K) = 295.879381 301.947235 < Pressure (GPa) = 0.925038 0.006303 --- > Potential energy (eV) = -1540.847887 -1541.039474 > Total energy (eV) = -1539.509298 -1539.673433 > Temperature (K) = 295.879322 301.947233 > Pressure (GPa) = 0.925037 0.006303 3762,3765c3762,3765 < Cell angle : alpha (o) = 92.546323 95.041586 < Cell angle : beta (o) = 97.683349 94.531546 < Cell angle : gamma (o) = 94.471117 95.119851 < Cell volume : (A**3) = 758.597143 761.546929 --- > Cell angle : alpha (o) = 92.546324 95.041586 > Cell angle : beta (o) = 97.683350 94.531545 > Cell angle : gamma (o) = 94.471115 95.119851 > Cell volume : (A**3) = 758.597152 761.546928 3770,3772c3770,3772 < Total energy (eV) = -1539.803806 -1539.675893 < Temperature (K) = 248.645363 300.941540 < Pressure (GPa) = 0.829530 0.021829 --- > Total energy (eV) = -1539.803805 -1539.675893 > Temperature (K) = 248.645462 300.941540 > Pressure (GPa) = 0.829529 0.021829 3774c3774 < Cell parameter : b (A) = 9.131462 9.154794 --- > Cell parameter : b (A) = 9.131461 9.154794 3776,3779c3776,3779 < Cell angle : alpha (o) = 92.487629 94.993398 < Cell angle : beta (o) = 97.779341 94.592825 < Cell angle : gamma (o) = 94.455325 95.107313 < Cell volume : (A**3) = 759.487981 761.508081 --- > Cell angle : alpha (o) = 92.487630 94.993398 > Cell angle : beta (o) = 97.779342 94.592824 > Cell angle : gamma (o) = 94.455324 95.107313 > Cell volume : (A**3) = 759.487988 761.508080 3782c3782 < Kinetic energy (eV) = 1.192377 1.358359 --- > Kinetic energy (eV) = 1.192378 1.358359 3784,3785c3784,3785 < Total energy (eV) = -1539.879887 -1539.679670 < Temperature (K) = 263.560940 300.249306 --- > Total energy (eV) = -1539.879886 -1539.679670 > Temperature (K) = 263.561076 300.249309 3790,3793c3790,3793 < Cell angle : alpha (o) = 92.446601 94.946235 < Cell angle : beta (o) = 97.800849 94.652233 < Cell angle : gamma (o) = 94.430482 95.094779 < Cell volume : (A**3) = 761.779873 761.513114 --- > Cell angle : alpha (o) = 92.446602 94.946235 > Cell angle : beta (o) = 97.800849 94.652232 > Cell angle : gamma (o) = 94.430481 95.094779 > Cell volume : (A**3) = 761.779876 761.513113 3796,3797c3796,3797 < Kinetic energy (eV) = 1.336554 1.357963 < Potential energy (eV) = -1541.186082 -1541.040722 --- > Kinetic energy (eV) = 1.336555 1.357963 > Potential energy (eV) = -1541.186081 -1541.040721 3799,3800c3799,3800 < Temperature (K) = 295.429596 300.161675 < Pressure (GPa) = -0.059013 0.027433 --- > Temperature (K) = 295.429622 300.161678 > Pressure (GPa) = -0.059012 0.027433 3804,3807c3804,3807 < Cell angle : alpha (o) = 92.419369 94.900292 < Cell angle : beta (o) = 97.752196 94.708596 < Cell angle : gamma (o) = 94.410665 95.082341 < Cell volume : (A**3) = 764.807700 761.573016 --- > Cell angle : alpha (o) = 92.419370 94.900292 > Cell angle : beta (o) = 97.752196 94.708595 > Cell angle : gamma (o) = 94.410664 95.082341 > Cell volume : (A**3) = 764.807700 761.573015 3813,3814c3813,3814 < Temperature (K) = 310.747527 300.350708 < Pressure (GPa) = -0.419124 0.019356 --- > Temperature (K) = 310.747431 300.350709 > Pressure (GPa) = -0.419123 0.019356 3819,3821c3819,3821 < Cell angle : beta (o) = 97.647598 94.761078 < Cell angle : gamma (o) = 94.418607 95.070488 < Cell volume : (A**3) = 767.761257 761.683520 --- > Cell angle : beta (o) = 97.647599 94.761078 > Cell angle : gamma (o) = 94.418606 95.070488 > Cell volume : (A**3) = 767.761254 761.683519 3827,3828c3827,3828 < Temperature (K) = 313.545892 300.582203 < Pressure (GPa) = -0.616449 0.008146 --- > Temperature (K) = 313.545772 300.582202 > Pressure (GPa) = -0.616448 0.008146 3830c3830 < Cell parameter : b (A) = 9.267017 9.158980 --- > Cell parameter : b (A) = 9.267016 9.158980 3832,3835c3832,3835 < Cell angle : alpha (o) = 92.421521 94.813093 < Cell angle : beta (o) = 97.498837 94.809109 < Cell angle : gamma (o) = 94.462817 95.059828 < Cell volume : (A**3) = 770.002052 761.829459 --- > Cell angle : alpha (o) = 92.421522 94.813093 > Cell angle : beta (o) = 97.498838 94.809108 > Cell angle : gamma (o) = 94.462817 95.059827 > Cell volume : (A**3) = 770.002048 761.829458 3840,3841c3840,3841 < Total energy (eV) = -1540.094736 -1539.697116 < Temperature (K) = 301.845631 300.603986 --- > Total energy (eV) = -1540.094736 -1539.697115 > Temperature (K) = 301.845595 300.603984 3845,3847c3845,3847 < Cell parameter : c (A) = 9.187558 9.158498 < Cell angle : alpha (o) = 92.467525 94.772652 < Cell angle : beta (o) = 97.304384 94.852131 --- > Cell parameter : c (A) = 9.187559 9.158498 > Cell angle : alpha (o) = 92.467526 94.772653 > Cell angle : beta (o) = 97.304384 94.852130 3849c3849 < Cell volume : (A**3) = 771.169805 761.990500 --- > Cell volume : (A**3) = 771.169800 761.990498 3852c3852 < Kinetic energy (eV) = 1.253864 1.358166 --- > Kinetic energy (eV) = 1.253865 1.358166 3855,3856c3855,3856 < Temperature (K) = 277.151959 300.206494 < Pressure (GPa) = -0.458574 -0.010721 --- > Temperature (K) = 277.152014 300.206493 > Pressure (GPa) = -0.458573 -0.010721 3861c3861 < Cell angle : beta (o) = 97.049181 94.889369 --- > Cell angle : beta (o) = 97.049182 94.889369 3863c3863 < Cell volume : (A**3) = 771.224832 762.147014 --- > Cell volume : (A**3) = 771.224829 762.147012 3866c3866 < Kinetic energy (eV) = 1.167872 1.354994 --- > Kinetic energy (eV) = 1.167873 1.354994 3868,3869c3868,3869 < Total energy (eV) = -1540.224902 -1539.714751 < Temperature (K) = 258.144401 299.505459 --- > Total energy (eV) = -1540.224902 -1539.714750 > Temperature (K) = 258.144518 299.505460 3875c3875 < Cell angle : beta (o) = 96.717392 94.919836 --- > Cell angle : beta (o) = 96.717393 94.919836 3877c3877 < Cell volume : (A**3) = 770.476464 762.285838 --- > Cell volume : (A**3) = 770.476462 762.285837 3880,3881c3880,3881 < Kinetic energy (eV) = 1.253453 1.353329 < Potential energy (eV) = -1541.278431 -1541.073166 --- > Kinetic energy (eV) = 1.253454 1.353329 > Potential energy (eV) = -1541.278432 -1541.073166 3883c3883 < Temperature (K) = 277.061106 299.137519 --- > Temperature (K) = 277.061233 299.137522 3889c3889 < Cell angle : beta (o) = 96.305620 94.942554 --- > Cell angle : beta (o) = 96.305620 94.942553 3891c3891 < Cell volume : (A**3) = 769.453719 762.403344 --- > Cell volume : (A**3) = 769.453719 762.403343 3896,3899c3896,3899 < Total energy (eV) = -1539.678162 -1539.719164 < Temperature (K) = 323.564442 299.531501 < Pressure (GPa) = 0.334188 -0.005047 < Cell parameter : a (A) = 9.086027 9.188736 --- > Total energy (eV) = -1539.678163 -1539.719164 > Temperature (K) = 323.564368 299.531504 > Pressure (GPa) = 0.334187 -0.005047 > Cell parameter : a (A) = 9.086026 9.188736 3905c3905 < Cell volume : (A**3) = 768.666214 762.504358 --- > Cell volume : (A**3) = 768.666214 762.504357 3908c3908 < Kinetic energy (eV) = 1.541989 1.358078 --- > Kinetic energy (eV) = 1.541988 1.358078 3910,3912c3910,3912 < Total energy (eV) = -1539.381518 -1539.713805 < Temperature (K) = 340.838413 300.187167 < Pressure (GPa) = 0.400143 0.001383 --- > Total energy (eV) = -1539.381519 -1539.713805 > Temperature (K) = 340.838177 300.187165 > Pressure (GPa) = 0.400142 0.001383 3919c3919 < Cell volume : (A**3) = 768.456178 762.598831 --- > Cell volume : (A**3) = 768.456178 762.598830 3924,3926c3924,3926 < Total energy (eV) = -1539.266201 -1539.706811 < Temperature (K) = 343.783760 300.868363 < Pressure (GPa) = 0.281969 0.005766 --- > Total energy (eV) = -1539.266202 -1539.706811 > Temperature (K) = 343.783729 300.868362 > Pressure (GPa) = 0.281968 0.005766 3933c3933 < Cell volume : (A**3) = 768.931991 762.697787 --- > Cell volume : (A**3) = 768.931990 762.697786 3936,3937c3936,3937 < Kinetic energy (eV) = 1.500534 1.363304 < Potential energy (eV) = -1540.848548 -1541.064595 --- > Kinetic energy (eV) = 1.500535 1.363304 > Potential energy (eV) = -1540.848549 -1541.064595 3939c3939 < Temperature (K) = 331.675425 301.342318 --- > Temperature (K) = 331.675546 301.342318 3944c3944 < Cell angle : alpha (o) = 94.061664 94.603767 --- > Cell angle : alpha (o) = 94.061663 94.603767 3946,3947c3946,3947 < Cell angle : gamma (o) = 94.814557 95.011719 < Cell volume : (A**3) = 769.882084 762.808315 --- > Cell angle : gamma (o) = 94.814558 95.011719 > Cell volume : (A**3) = 769.882080 762.808313 3951c3951 < Potential energy (eV) = -1540.832880 -1541.061084 --- > Potential energy (eV) = -1540.832881 -1541.061084 3953,3954c3953,3954 < Temperature (K) = 291.887016 301.199056 < Pressure (GPa) = -0.365346 -0.000338 --- > Temperature (K) = 291.887019 301.199056 > Pressure (GPa) = -0.365345 -0.000338 3958c3958 < Cell angle : alpha (o) = 94.481605 94.601916 --- > Cell angle : alpha (o) = 94.481604 94.601916 3961c3961 < Cell volume : (A**3) = 770.782880 762.929141 --- > Cell volume : (A**3) = 770.782875 762.929140 3964c3964 < Kinetic energy (eV) = 1.237878 1.360794 --- > Kinetic energy (eV) = 1.237877 1.360794 3967,3968c3967,3968 < Temperature (K) = 273.618239 300.787402 < Pressure (GPa) = -0.562823 -0.008733 --- > Temperature (K) = 273.618206 300.787402 > Pressure (GPa) = -0.562821 -0.008733 3972c3972 < Cell angle : alpha (o) = 94.964387 94.607326 --- > Cell angle : alpha (o) = 94.964386 94.607326 3974,3975c3974,3975 < Cell angle : gamma (o) = 94.879720 95.007302 < Cell volume : (A**3) = 771.051192 763.050366 --- > Cell angle : gamma (o) = 94.879721 95.007302 > Cell volume : (A**3) = 771.051187 763.050365 3979c3979 < Potential energy (eV) = -1540.832016 -1541.053866 --- > Potential energy (eV) = -1540.832017 -1541.053866 3981,3982c3981,3982 < Temperature (K) = 301.898781 300.803746 < Pressure (GPa) = -0.572762 -0.017036 --- > Temperature (K) = 301.898829 300.803746 > Pressure (GPa) = -0.572761 -0.017036 3986c3986 < Cell angle : alpha (o) = 95.494170 94.620368 --- > Cell angle : alpha (o) = 95.494169 94.620368 3988,3989c3988,3989 < Cell angle : gamma (o) = 94.928577 95.006145 < Cell volume : (A**3) = 770.338242 763.157541 --- > Cell angle : gamma (o) = 94.928578 95.006145 > Cell volume : (A**3) = 770.338240 763.157539 3993c3993 < Potential energy (eV) = -1540.911861 -1541.051808 --- > Potential energy (eV) = -1540.911862 -1541.051808 3995,3996c3995,3996 < Temperature (K) = 337.462035 301.335026 < Pressure (GPa) = -0.436008 -0.023145 --- > Temperature (K) = 337.462060 301.335026 > Pressure (GPa) = -0.436007 -0.023145 4000c4000 < Cell angle : alpha (o) = 96.048736 94.641069 --- > Cell angle : alpha (o) = 96.048735 94.641069 4002,4003c4002,4003 < Cell angle : gamma (o) = 95.002763 95.006096 < Cell volume : (A**3) = 768.623537 763.236758 --- > Cell angle : gamma (o) = 95.002764 95.006096 > Cell volume : (A**3) = 768.623540 763.236757 4007,4009c4007,4009 < Potential energy (eV) = -1540.965053 -1541.050569 < Total energy (eV) = -1539.490982 -1539.685715 < Temperature (K) = 325.826026 301.684897 --- > Potential energy (eV) = -1540.965054 -1541.050569 > Total energy (eV) = -1539.490983 -1539.685715 > Temperature (K) = 325.825986 301.684897 4014,4017c4014,4017 < Cell angle : alpha (o) = 96.611098 94.669212 < Cell angle : beta (o) = 91.722699 94.787386 < Cell angle : gamma (o) = 95.091342 95.007313 < Cell volume : (A**3) = 766.149509 763.278369 --- > Cell angle : alpha (o) = 96.611096 94.669212 > Cell angle : beta (o) = 91.722700 94.787385 > Cell angle : gamma (o) = 95.091343 95.007313 > Cell volume : (A**3) = 766.149517 763.278368 4021,4024c4021,4024 < Potential energy (eV) = -1541.005177 -1541.049930 < Total energy (eV) = -1539.702695 -1539.685954 < Temperature (K) = 287.898275 301.490719 < Pressure (GPa) = 0.023825 -0.025370 --- > Potential energy (eV) = -1541.005178 -1541.049930 > Total energy (eV) = -1539.702696 -1539.685954 > Temperature (K) = 287.898235 301.490719 > Pressure (GPa) = 0.023824 -0.025370 4028c4028 < Cell angle : alpha (o) = 97.173034 94.704478 --- > Cell angle : alpha (o) = 97.173032 94.704478 4030,4031c4030,4031 < Cell angle : gamma (o) = 95.170948 95.009618 < Cell volume : (A**3) = 763.304829 763.278741 --- > Cell angle : gamma (o) = 95.170949 95.009618 > Cell volume : (A**3) = 763.304842 763.278741 4035,4038c4035,4038 < Potential energy (eV) = -1541.036318 -1541.049741 < Total energy (eV) = -1539.849420 -1539.688224 < Temperature (K) = 262.349906 300.947097 < Pressure (GPa) = 0.224564 -0.021991 --- > Potential energy (eV) = -1541.036319 -1541.049741 > Total energy (eV) = -1539.849421 -1539.688225 > Temperature (K) = 262.349885 300.947096 > Pressure (GPa) = 0.224563 -0.021990 4042,4045c4042,4045 < Cell angle : alpha (o) = 97.726725 94.746453 < Cell angle : beta (o) = 90.974508 94.686260 < Cell angle : gamma (o) = 95.222703 95.012578 < Cell volume : (A**3) = 760.506550 763.240239 --- > Cell angle : alpha (o) = 97.726723 94.746453 > Cell angle : beta (o) = 90.974508 94.686259 > Cell angle : gamma (o) = 95.222704 95.012578 > Cell volume : (A**3) = 760.506566 763.240238 4050,4052c4050,4052 < Total energy (eV) = -1539.858641 -1539.690559 < Temperature (K) = 258.008300 300.358894 < Pressure (GPa) = 0.350079 -0.016963 --- > Total energy (eV) = -1539.858642 -1539.690559 > Temperature (K) = 258.008308 300.358893 > Pressure (GPa) = 0.350078 -0.016963 4056,4059c4056,4059 < Cell angle : alpha (o) = 98.256204 94.794532 < Cell angle : beta (o) = 90.675626 94.631320 < Cell angle : gamma (o) = 95.245149 95.015764 < Cell volume : (A**3) = 758.098367 763.169802 --- > Cell angle : alpha (o) = 98.256201 94.794532 > Cell angle : beta (o) = 90.675626 94.631319 > Cell angle : gamma (o) = 95.245150 95.015764 > Cell volume : (A**3) = 758.098384 763.169802 4063,4066c4063,4066 < Potential energy (eV) = -1540.986686 -1541.048566 < Total energy (eV) = -1539.742542 -1539.691261 < Temperature (K) = 275.003426 300.016253 < Pressure (GPa) = 0.381046 -0.011624 --- > Potential energy (eV) = -1540.986687 -1541.048566 > Total energy (eV) = -1539.742543 -1539.691261 > Temperature (K) = 275.003458 300.016252 > Pressure (GPa) = 0.381045 -0.011624 4070c4070 < Cell angle : alpha (o) = 98.739238 94.847839 --- > Cell angle : alpha (o) = 98.739236 94.847839 4072,4073c4072,4073 < Cell angle : gamma (o) = 95.253920 95.018982 < Cell volume : (A**3) = 756.290236 763.076835 --- > Cell angle : gamma (o) = 95.253922 95.018982 > Cell volume : (A**3) = 756.290254 763.076835 4077c4077 < Potential energy (eV) = -1540.954096 -1541.047307 --- > Potential energy (eV) = -1540.954097 -1541.047307 4079,4080c4079,4080 < Temperature (K) = 303.608420 300.064148 < Pressure (GPa) = 0.297612 -0.007519 --- > Temperature (K) = 303.608445 300.064148 > Pressure (GPa) = 0.297611 -0.007519 4084,4087c4084,4087 < Cell angle : alpha (o) = 99.155953 94.905280 < Cell angle : beta (o) = 90.144674 94.515124 < Cell angle : gamma (o) = 95.269195 95.022318 < Cell volume : (A**3) = 755.126982 762.970837 --- > Cell angle : alpha (o) = 99.155950 94.905280 > Cell angle : beta (o) = 90.144675 94.515124 > Cell angle : gamma (o) = 95.269197 95.022318 > Cell volume : (A**3) = 755.126997 762.970837 4091,4093c4091,4093 < Potential energy (eV) = -1540.927527 -1541.045731 < Total energy (eV) = -1539.493785 -1539.687206 < Temperature (K) = 316.911867 300.285829 --- > Potential energy (eV) = -1540.927528 -1541.045731 > Total energy (eV) = -1539.493786 -1539.687206 > Temperature (K) = 316.911861 300.285829 4098,4101c4098,4101 < Cell angle : alpha (o) = 99.496061 94.965685 < Cell angle : beta (o) = 89.901129 94.454413 < Cell angle : gamma (o) = 95.299663 95.025967 < Cell volume : (A**3) = 754.461584 762.858873 --- > Cell angle : alpha (o) = 99.496058 94.965685 > Cell angle : beta (o) = 89.901130 94.454413 > Cell angle : gamma (o) = 95.299665 95.025967 > Cell volume : (A**3) = 754.461597 762.858873 4107c4107 < Temperature (K) = 294.816193 300.214794 --- > Temperature (K) = 294.816161 300.214794 4112,4115c4112,4115 < Cell angle : alpha (o) = 99.760241 95.027952 < Cell angle : beta (o) = 89.687850 94.392510 < Cell angle : gamma (o) = 95.335511 95.029987 < Cell volume : (A**3) = 753.974108 762.743487 --- > Cell angle : alpha (o) = 99.760239 95.027952 > Cell angle : beta (o) = 89.687851 94.392510 > Cell angle : gamma (o) = 95.335513 95.029988 > Cell volume : (A**3) = 753.974117 762.743487 4119c4119 < Potential energy (eV) = -1540.757845 -1541.039694 --- > Potential energy (eV) = -1540.757846 -1541.039694 4121,4122c4121,4122 < Temperature (K) = 261.370459 299.716790 < Pressure (GPa) = -0.235465 -0.010384 --- > Temperature (K) = 261.370426 299.716789 > Pressure (GPa) = -0.235464 -0.010384 4126,4129c4126,4129 < Cell angle : alpha (o) = 99.954600 95.091114 < Cell angle : beta (o) = 89.524161 94.330095 < Cell angle : gamma (o) = 95.356991 95.034180 < Cell volume : (A**3) = 753.304885 762.622479 --- > Cell angle : alpha (o) = 99.954597 95.091114 > Cell angle : beta (o) = 89.524162 94.330095 > Cell angle : gamma (o) = 95.356993 95.034180 > Cell volume : (A**3) = 753.304892 762.622479 4135c4135 < Temperature (K) = 257.204067 299.178654 --- > Temperature (K) = 257.204077 299.178654 4139,4143c4139,4143 < Cell parameter : c (A) = 9.179061 9.158960 < Cell angle : alpha (o) = 100.081931 95.154289 < Cell angle : beta (o) = 89.421417 94.267960 < Cell angle : gamma (o) = 95.349490 95.038171 < Cell volume : (A**3) = 752.259676 762.491304 --- > Cell parameter : c (A) = 9.179062 9.158960 > Cell angle : alpha (o) = 100.081929 95.154289 > Cell angle : beta (o) = 89.421418 94.267960 > Cell angle : gamma (o) = 95.349492 95.038171 > Cell volume : (A**3) = 752.259680 762.491305 4149,4150c4149,4150 < Temperature (K) = 302.682228 299.222449 < Pressure (GPa) = 0.064750 -0.011556 --- > Temperature (K) = 302.682311 299.222449 > Pressure (GPa) = 0.064751 -0.011556 4154,4157c4154,4157 < Cell angle : alpha (o) = 100.137175 95.216575 < Cell angle : beta (o) = 89.380067 94.206861 < Cell angle : gamma (o) = 95.310751 95.041578 < Cell volume : (A**3) = 750.941112 762.346927 --- > Cell angle : alpha (o) = 100.137173 95.216575 > Cell angle : beta (o) = 89.380068 94.206861 > Cell angle : gamma (o) = 95.310753 95.041578 > Cell volume : (A**3) = 750.941116 762.346927 4160,4161c4160,4161 < Kinetic energy (eV) = 1.646435 1.357327 < Potential energy (eV) = -1540.622137 -1541.024924 --- > Kinetic energy (eV) = 1.646435 1.357328 > Potential energy (eV) = -1540.622138 -1541.024924 4163,4164c4163,4164 < Temperature (K) = 363.925004 300.021246 < Pressure (GPa) = 0.429772 -0.006125 --- > Temperature (K) = 363.925061 300.021247 > Pressure (GPa) = 0.429773 -0.006125 4168,4171c4168,4171 < Cell angle : alpha (o) = 100.109924 95.276987 < Cell angle : beta (o) = 89.397221 94.147483 < Cell angle : gamma (o) = 95.247351 95.044119 < Cell volume : (A**3) = 749.752919 762.191445 --- > Cell angle : alpha (o) = 100.109921 95.276987 > Cell angle : beta (o) = 89.397223 94.147483 > Cell angle : gamma (o) = 95.247352 95.044119 > Cell volume : (A**3) = 749.752924 762.191446 4174,4175c4174,4175 < Kinetic energy (eV) = 1.656927 1.360981 < Potential energy (eV) = -1540.610556 -1541.019871 --- > Kinetic energy (eV) = 1.656926 1.360981 > Potential energy (eV) = -1540.610557 -1541.019871 4177c4177 < Temperature (K) = 366.244087 300.828842 --- > Temperature (K) = 366.244042 300.828842 4182,4185c4182,4185 < Cell angle : alpha (o) = 99.990451 95.334468 < Cell angle : beta (o) = 89.475932 94.090513 < Cell angle : gamma (o) = 95.166751 95.045614 < Cell volume : (A**3) = 749.290603 762.034118 --- > Cell angle : alpha (o) = 99.990449 95.334468 > Cell angle : beta (o) = 89.475933 94.090513 > Cell angle : gamma (o) = 95.166753 95.045614 > Cell volume : (A**3) = 749.290609 762.034118 4191,4192c4191,4192 < Temperature (K) = 322.743205 301.092870 < Pressure (GPa) = 0.870584 0.013689 --- > Temperature (K) = 322.743153 301.092870 > Pressure (GPa) = 0.870583 0.013689 4196,4199c4196,4199 < Cell angle : alpha (o) = 99.774064 95.387958 < Cell angle : beta (o) = 89.627609 94.036743 < Cell angle : gamma (o) = 95.070533 95.045914 < Cell volume : (A**3) = 750.087995 761.890189 --- > Cell angle : alpha (o) = 99.774062 95.387957 > Cell angle : beta (o) = 89.627611 94.036743 > Cell angle : gamma (o) = 95.070534 95.045915 > Cell volume : (A**3) = 750.088003 761.890189 4203c4203 < Potential energy (eV) = -1540.839794 -1541.013878 --- > Potential energy (eV) = -1540.839795 -1541.013878 4205,4206c4205,4206 < Temperature (K) = 280.619865 300.849144 < Pressure (GPa) = 0.693929 0.021747 --- > Temperature (K) = 280.619851 300.849144 > Pressure (GPa) = 0.693928 0.021747 4210,4213c4210,4213 < Cell angle : alpha (o) = 99.460262 95.436437 < Cell angle : beta (o) = 89.866724 93.987100 < Cell angle : gamma (o) = 94.951865 95.044795 < Cell volume : (A**3) = 752.325785 761.776327 --- > Cell angle : alpha (o) = 99.460260 95.436437 > Cell angle : beta (o) = 89.866726 93.987100 > Cell angle : gamma (o) = 94.951866 95.044795 > Cell volume : (A**3) = 752.325794 761.776328 4219,4220c4219,4220 < Temperature (K) = 254.925227 300.308863 < Pressure (GPa) = 0.331926 0.025300 --- > Temperature (K) = 254.925245 300.308862 > Pressure (GPa) = 0.331925 0.025299 4224,4227c4224,4227 < Cell angle : alpha (o) = 99.049208 95.478941 < Cell angle : beta (o) = 90.204849 93.942603 < Cell angle : gamma (o) = 94.801039 95.041927 < Cell volume : (A**3) = 755.732538 761.705223 --- > Cell angle : alpha (o) = 99.049206 95.478940 > Cell angle : beta (o) = 90.204850 93.942603 > Cell angle : gamma (o) = 94.801040 95.041927 > Cell volume : (A**3) = 755.732547 761.705224 4232,4233c4232,4233 < Total energy (eV) = -1539.691570 -1539.654395 < Temperature (K) = 271.015326 299.968240 --- > Total energy (eV) = -1539.691570 -1539.654396 > Temperature (K) = 271.015345 299.968240 4238,4239c4238,4239 < Cell angle : alpha (o) = 98.540188 95.514536 < Cell angle : beta (o) = 90.648811 93.904303 --- > Cell angle : alpha (o) = 98.540186 95.514536 > Cell angle : beta (o) = 90.648813 93.904303 4241c4241 < Cell volume : (A**3) = 759.722447 761.682168 --- > Cell volume : (A**3) = 759.722454 761.682169 4247c4247 < Temperature (K) = 334.150079 300.361135 --- > Temperature (K) = 334.150058 300.361135 4252,4255c4252,4255 < Cell angle : alpha (o) = 97.932819 95.542333 < Cell angle : beta (o) = 91.202339 93.873246 < Cell angle : gamma (o) = 94.400334 95.029645 < Cell volume : (A**3) = 763.615636 761.704392 --- > Cell angle : alpha (o) = 97.932817 95.542332 > Cell angle : beta (o) = 91.202340 93.873246 > Cell angle : gamma (o) = 94.400334 95.029646 > Cell volume : (A**3) = 763.615641 761.704393 4259c4259 < Potential energy (eV) = -1540.989091 -1541.010711 --- > Potential energy (eV) = -1540.989091 -1541.010712 4261,4262c4261,4262 < Temperature (K) = 370.655892 301.159939 < Pressure (GPa) = -0.659303 0.011107 --- > Temperature (K) = 370.655862 301.159938 > Pressure (GPa) = -0.659302 0.011107 4266,4269c4266,4269 < Cell angle : alpha (o) = 97.230684 95.561519 < Cell angle : beta (o) = 91.868106 93.850460 < Cell angle : gamma (o) = 94.169529 95.019871 < Cell volume : (A**3) = 766.810530 761.762416 --- > Cell angle : alpha (o) = 97.230682 95.561518 > Cell angle : beta (o) = 91.868108 93.850460 > Cell angle : gamma (o) = 94.169528 95.019872 > Cell volume : (A**3) = 766.810535 761.762417 4275c4275 < Temperature (K) = 331.393838 301.499645 --- > Temperature (K) = 331.393851 301.499645 4280,4283c4280,4283 < Cell angle : alpha (o) = 96.446210 95.571459 < Cell angle : beta (o) = 92.647565 93.836945 < Cell angle : gamma (o) = 93.938582 95.007722 < Cell volume : (A**3) = 768.857226 761.842133 --- > Cell angle : alpha (o) = 96.446209 95.571458 > Cell angle : beta (o) = 92.647567 93.836945 > Cell angle : gamma (o) = 93.938581 95.007722 > Cell volume : (A**3) = 768.857231 761.842134 4289c4289 < Temperature (K) = 293.092465 301.406232 --- > Temperature (K) = 293.092489 301.406232 4294,4297c4294,4297 < Cell angle : alpha (o) = 95.601086 95.571788 < Cell angle : beta (o) = 93.538542 93.833629 < Cell angle : gamma (o) = 93.726080 94.993481 < Cell volume : (A**3) = 769.486902 761.927075 --- > Cell angle : alpha (o) = 95.601085 95.571788 > Cell angle : beta (o) = 93.538543 93.833629 > Cell angle : gamma (o) = 93.726080 94.993482 > Cell volume : (A**3) = 769.486908 761.927076 4303,4304c4303,4304 < Temperature (K) = 302.554035 301.418846 < Pressure (GPa) = -0.671293 -0.014504 --- > Temperature (K) = 302.554029 301.418845 > Pressure (GPa) = -0.671294 -0.014504 4308,4311c4308,4311 < Cell angle : alpha (o) = 94.719881 95.562427 < Cell angle : beta (o) = 94.533320 93.841318 < Cell angle : gamma (o) = 93.549809 94.977617 < Cell volume : (A**3) = 768.681597 762.001300 --- > Cell angle : alpha (o) = 94.719880 95.562426 > Cell angle : beta (o) = 94.533321 93.841318 > Cell angle : gamma (o) = 93.549808 94.977617 > Cell volume : (A**3) = 768.681604 762.001301 4316,4317c4316,4317 < Total energy (eV) = -1538.548690 -1539.624748 < Temperature (K) = 340.888007 301.847858 --- > Total energy (eV) = -1538.548691 -1539.624748 > Temperature (K) = 340.887980 301.847858 4322,4325c4322,4325 < Cell angle : alpha (o) = 93.822982 95.543520 < Cell angle : beta (o) = 95.618779 93.860638 < Cell angle : gamma (o) = 93.422518 94.960714 < Cell volume : (A**3) = 766.694594 762.052314 --- > Cell angle : alpha (o) = 93.822982 95.543519 > Cell angle : beta (o) = 95.618780 93.860638 > Cell angle : gamma (o) = 93.422517 94.960714 > Cell volume : (A**3) = 766.694601 762.052316 4329,4331c4329,4331 < Potential energy (eV) = -1539.626476 -1540.975674 < Total energy (eV) = -1537.985488 -1539.607121 < Temperature (K) = 362.721239 302.502411 --- > Potential energy (eV) = -1539.626477 -1540.975674 > Total energy (eV) = -1537.985488 -1539.607122 > Temperature (K) = 362.721214 302.502410 4337,4339c4337,4339 < Cell angle : beta (o) = 96.776782 93.891995 < Cell angle : gamma (o) = 93.349905 94.943393 < Cell volume : (A**3) = 763.933297 762.072540 --- > Cell angle : beta (o) = 96.776783 93.891995 > Cell angle : gamma (o) = 93.349904 94.943393 > Cell volume : (A**3) = 763.933304 762.072541 4343,4346c4343,4346 < Potential energy (eV) = -1539.018812 -1540.954856 < Total energy (eV) = -1537.446043 -1539.584131 < Temperature (K) = 347.642072 302.982620 < Pressure (GPa) = -0.125600 -0.022683 --- > Potential energy (eV) = -1539.018813 -1540.954856 > Total energy (eV) = -1537.446044 -1539.584131 > Temperature (K) = 347.642059 302.982619 > Pressure (GPa) = -0.125601 -0.022683 4349,4350c4349,4350 < Cell parameter : c (A) = 9.196646 9.161105 < Cell angle : alpha (o) = 92.026514 95.478227 --- > Cell parameter : c (A) = 9.196647 9.161105 > Cell angle : alpha (o) = 92.026514 95.478226 4352,4353c4352,4353 < Cell angle : gamma (o) = 93.331151 94.926242 < Cell volume : (A**3) = 760.760394 762.058581 --- > Cell angle : gamma (o) = 93.331150 94.926242 > Cell volume : (A**3) = 760.760398 762.058582 4357,4359c4357,4359 < Potential energy (eV) = -1538.225994 -1540.926131 < Total energy (eV) = -1536.749978 -1539.554298 < Temperature (K) = 326.255886 303.227602 --- > Potential energy (eV) = -1538.225995 -1540.926132 > Total energy (eV) = -1536.749979 -1539.554298 > Temperature (K) = 326.255876 303.227601 4363,4367c4363,4367 < Cell parameter : c (A) = 9.201025 9.161526 < Cell angle : alpha (o) = 91.139674 95.432558 < Cell angle : beta (o) = 99.218318 93.991144 < Cell angle : gamma (o) = 93.361043 94.909766 < Cell volume : (A**3) = 757.367659 762.009203 --- > Cell parameter : c (A) = 9.201026 9.161526 > Cell angle : alpha (o) = 91.139674 95.432557 > Cell angle : beta (o) = 99.218319 93.991144 > Cell angle : gamma (o) = 93.361041 94.909766 > Cell volume : (A**3) = 757.367660 762.009204 4371,4374c4371,4374 < Potential energy (eV) = -1537.276161 -1540.888111 < Total energy (eV) = -1535.815070 -1539.515348 < Temperature (K) = 322.956962 303.433116 < Pressure (GPa) = -0.190373 -0.025644 --- > Potential energy (eV) = -1537.276163 -1540.888111 > Total energy (eV) = -1535.815072 -1539.515348 > Temperature (K) = 322.956937 303.433115 > Pressure (GPa) = -0.190372 -0.025644 4379,4381c4379,4381 < Cell angle : beta (o) = 100.451933 94.058444 < Cell angle : gamma (o) = 93.431815 94.894371 < Cell volume : (A**3) = 753.774312 761.923423 --- > Cell angle : beta (o) = 100.451934 94.058444 > Cell angle : gamma (o) = 93.431813 94.894371 > Cell volume : (A**3) = 753.774311 761.923424 4384,4388c4384,4388 < Kinetic energy (eV) = 1.496179 1.374035 < Potential energy (eV) = -1536.251658 -1540.840312 < Total energy (eV) = -1534.755479 -1539.466277 < Temperature (K) = 330.712650 303.714348 < Pressure (GPa) = -0.317043 -0.028780 --- > Kinetic energy (eV) = 1.496178 1.374035 > Potential energy (eV) = -1536.251661 -1540.840313 > Total energy (eV) = -1534.755483 -1539.466277 > Temperature (K) = 330.712614 303.714347 > Pressure (GPa) = -0.317042 -0.028780 4392c4392 < Cell angle : alpha (o) = 89.437496 95.317556 --- > Cell angle : alpha (o) = 89.437497 95.317555 4394,4395c4394,4395 < Cell angle : gamma (o) = 93.533100 94.880337 < Cell volume : (A**3) = 749.865945 761.799119 --- > Cell angle : gamma (o) = 93.533098 94.880337 > Cell volume : (A**3) = 749.865942 761.799120 4398,4402c4398,4402 < Kinetic energy (eV) = 1.506414 1.375386 < Potential energy (eV) = -1535.238802 -1540.783154 < Total energy (eV) = -1533.732388 -1539.407768 < Temperature (K) = 332.974951 304.012926 < Pressure (GPa) = -0.450970 -0.033257 --- > Kinetic energy (eV) = 1.506413 1.375386 > Potential energy (eV) = -1535.238806 -1540.783154 > Total energy (eV) = -1533.732393 -1539.407768 > Temperature (K) = 332.974921 304.012924 > Pressure (GPa) = -0.450969 -0.033257 4406c4406 < Cell angle : alpha (o) = 88.648082 95.249500 --- > Cell angle : alpha (o) = 88.648083 95.249499 4408,4409c4408,4409 < Cell angle : gamma (o) = 93.650766 94.867790 < Cell volume : (A**3) = 745.442762 761.632217 --- > Cell angle : gamma (o) = 93.650764 94.867790 > Cell volume : (A**3) = 745.442758 761.632218 4413,4417c4413,4417 < Potential energy (eV) = -1534.309482 -1540.717764 < Total energy (eV) = -1532.840596 -1539.341433 < Temperature (K) = 324.679873 304.221683 < Pressure (GPa) = -0.519882 -0.038401 < Cell parameter : a (A) = 9.367492 9.189856 --- > Potential energy (eV) = -1534.309487 -1540.717764 > Total energy (eV) = -1532.840602 -1539.341433 > Temperature (K) = 324.679842 304.221681 > Pressure (GPa) = -0.519880 -0.038401 > Cell parameter : a (A) = 9.367491 9.189856 4420,4423c4420,4423 < Cell angle : alpha (o) = 87.916487 95.175429 < Cell angle : beta (o) = 103.899497 94.323118 < Cell angle : gamma (o) = 93.766635 94.856667 < Cell volume : (A**3) = 740.304684 761.416788 --- > Cell angle : alpha (o) = 87.916488 95.175429 > Cell angle : beta (o) = 103.899496 94.323119 > Cell angle : gamma (o) = 93.766634 94.856668 > Cell volume : (A**3) = 740.304682 761.416789 4427,4430c4427,4430 < Potential energy (eV) = -1533.537980 -1540.645966 < Total energy (eV) = -1532.126454 -1539.269283 < Temperature (K) = 312.001007 304.299476 < Pressure (GPa) = -0.461324 -0.042937 --- > Potential energy (eV) = -1533.537986 -1540.645966 > Total energy (eV) = -1532.126461 -1539.269283 > Temperature (K) = 312.000968 304.299473 > Pressure (GPa) = -0.461323 -0.042937 4434,4437c4434,4437 < Cell angle : alpha (o) = 87.254638 95.096221 < Cell angle : beta (o) = 104.881042 94.428698 < Cell angle : gamma (o) = 93.860441 94.846705 < Cell volume : (A**3) = 734.367637 761.146296 --- > Cell angle : alpha (o) = 87.254639 95.096221 > Cell angle : beta (o) = 104.881041 94.428698 > Cell angle : gamma (o) = 93.860440 94.846705 > Cell volume : (A**3) = 734.367638 761.146297 4441,4443c4441,4443 < Potential energy (eV) = -1533.006648 -1540.570329 < Total energy (eV) = -1531.647612 -1539.193821 < Temperature (K) = 300.398864 304.260856 --- > Potential energy (eV) = -1533.006656 -1540.570329 > Total energy (eV) = -1531.647620 -1539.193821 > Temperature (K) = 300.398818 304.260853 4448,4451c4448,4451 < Cell angle : alpha (o) = 86.674321 95.012836 < Cell angle : beta (o) = 105.743309 94.540724 < Cell angle : gamma (o) = 93.913594 94.837466 < Cell volume : (A**3) = 727.754518 760.815684 --- > Cell angle : alpha (o) = 86.674322 95.012835 > Cell angle : beta (o) = 105.743308 94.540724 > Cell angle : gamma (o) = 93.913593 94.837467 > Cell volume : (A**3) = 727.754525 760.815686 4455,4457c4455,4457 < Potential energy (eV) = -1532.779833 -1540.493952 < Total energy (eV) = -1531.468379 -1539.118081 < Temperature (K) = 289.881520 304.119882 --- > Potential energy (eV) = -1532.779841 -1540.493952 > Total energy (eV) = -1531.468387 -1539.118082 > Temperature (K) = 289.881486 304.119879 4461,4463c4461,4463 < Cell parameter : c (A) = 9.138954 9.163354 < Cell angle : alpha (o) = 86.186339 94.926302 < Cell angle : beta (o) = 106.471851 94.657695 --- > Cell parameter : c (A) = 9.138953 9.163354 > Cell angle : alpha (o) = 86.186340 94.926301 > Cell angle : beta (o) = 106.471850 94.657695 4465c4465 < Cell volume : (A**3) = 720.806860 760.423441 --- > Cell volume : (A**3) = 720.806872 760.423442 4469,4472c4469,4472 < Potential energy (eV) = -1532.876773 -1540.419998 < Total energy (eV) = -1531.617013 -1539.045255 < Temperature (K) = 278.454944 303.870708 < Pressure (GPa) = 0.408434 -0.040940 --- > Potential energy (eV) = -1532.876781 -1540.419999 > Total energy (eV) = -1531.617022 -1539.045256 > Temperature (K) = 278.454920 303.870705 > Pressure (GPa) = 0.408433 -0.040940 4476,4477c4476,4477 < Cell angle : alpha (o) = 85.799078 94.837688 < Cell angle : beta (o) = 107.057447 94.778081 --- > Cell angle : alpha (o) = 85.799080 94.837687 > Cell angle : beta (o) = 107.057446 94.778081 4479c4479 < Cell volume : (A**3) = 714.015164 759.972875 --- > Cell volume : (A**3) = 714.015180 759.972877 4483,4486c4483,4486 < Potential energy (eV) = -1533.266758 -1540.351217 < Total energy (eV) = -1532.064663 -1538.978134 < Temperature (K) = 265.708928 303.503768 < Pressure (GPa) = 0.727254 -0.033904 --- > Potential energy (eV) = -1533.266766 -1540.351218 > Total energy (eV) = -1532.064672 -1538.978135 > Temperature (K) = 265.708916 303.503764 > Pressure (GPa) = 0.727252 -0.033904 4488c4488 < Cell parameter : b (A) = 8.791857 9.146761 --- > Cell parameter : b (A) = 8.791858 9.146761 4490,4493c4490,4493 < Cell angle : alpha (o) = 85.517531 94.748071 < Cell angle : beta (o) = 107.495896 94.900368 < Cell angle : gamma (o) = 93.734635 94.808503 < Cell volume : (A**3) = 707.906144 759.472234 --- > Cell angle : alpha (o) = 85.517532 94.748071 > Cell angle : beta (o) = 107.495894 94.900368 > Cell angle : gamma (o) = 93.734636 94.808503 > Cell volume : (A**3) = 707.906163 759.472235 4496,4500c4496,4500 < Kinetic energy (eV) = 1.145527 1.370916 < Potential energy (eV) = -1533.880257 -1540.289589 < Total energy (eV) = -1532.734730 -1538.918673 < Temperature (K) = 253.205135 303.024733 < Pressure (GPa) = 0.940347 -0.024863 --- > Kinetic energy (eV) = 1.145526 1.370916 > Potential energy (eV) = -1533.880264 -1540.289590 > Total energy (eV) = -1532.734738 -1538.918674 > Temperature (K) = 253.205123 303.024730 > Pressure (GPa) = 0.940346 -0.024863 4504,4505c4504,4505 < Cell angle : alpha (o) = 85.343416 94.658503 < Cell angle : beta (o) = 107.787676 95.023104 --- > Cell angle : alpha (o) = 85.343417 94.658502 > Cell angle : beta (o) = 107.787673 95.023104 4507c4507 < Cell volume : (A**3) = 702.928033 758.933717 --- > Cell volume : (A**3) = 702.928054 758.933719 4511,4514c4511,4514 < Potential energy (eV) = -1534.623679 -1540.236137 < Total energy (eV) = -1533.523126 -1538.867772 < Temperature (K) = 243.264309 302.460956 < Pressure (GPa) = 1.001603 -0.015305 --- > Potential energy (eV) = -1534.623686 -1540.236138 > Total energy (eV) = -1533.523133 -1538.867773 > Temperature (K) = 243.264308 302.460952 > Pressure (GPa) = 1.001602 -0.015305 4516c4516 < Cell parameter : b (A) = 8.805332 9.140211 --- > Cell parameter : b (A) = 8.805332 9.140212 4518,4521c4518,4521 < Cell angle : alpha (o) = 85.276342 94.569992 < Cell angle : beta (o) = 107.937557 95.144939 < Cell angle : gamma (o) = 93.360279 94.783124 < Cell volume : (A**3) = 699.360509 758.371706 --- > Cell angle : alpha (o) = 85.276343 94.569991 > Cell angle : beta (o) = 107.937555 95.144939 > Cell angle : gamma (o) = 93.360280 94.783124 > Cell volume : (A**3) = 699.360530 758.371708 4525,4528c4525,4528 < Potential energy (eV) = -1535.393534 -1540.190879 < Total energy (eV) = -1534.316474 -1538.825237 < Temperature (K) = 238.071349 301.859184 < Pressure (GPa) = 0.902041 -0.006777 --- > Potential energy (eV) = -1535.393540 -1540.190880 > Total energy (eV) = -1534.316480 -1538.825237 > Temperature (K) = 238.071362 301.859180 > Pressure (GPa) = 0.902040 -0.006777 4530c4530 < Cell parameter : b (A) = 8.825973 9.137275 --- > Cell parameter : b (A) = 8.825974 9.137275 4532,4535c4532,4535 < Cell angle : alpha (o) = 85.315412 94.483500 < Cell angle : beta (o) = 107.954157 95.264651 < Cell angle : gamma (o) = 93.129616 94.767671 < Cell volume : (A**3) = 697.264312 757.800609 --- > Cell angle : alpha (o) = 85.315414 94.483500 > Cell angle : beta (o) = 107.954155 95.264651 > Cell angle : gamma (o) = 93.129617 94.767671 > Cell volume : (A**3) = 697.264331 757.800611 4539,4541c4539,4541 < Potential energy (eV) = -1536.091426 -1540.152921 < Total energy (eV) = -1535.007823 -1538.789890 < Temperature (K) = 239.517587 301.281947 --- > Potential energy (eV) = -1536.091431 -1540.152922 > Total energy (eV) = -1535.007828 -1538.789891 > Temperature (K) = 239.517618 301.281944 4546,4549c4546,4549 < Cell angle : alpha (o) = 85.460394 94.399953 < Cell angle : beta (o) = 107.849270 95.381175 < Cell angle : gamma (o) = 92.889154 94.750277 < Cell volume : (A**3) = 696.479812 757.232824 --- > Cell angle : alpha (o) = 85.460395 94.399953 > Cell angle : beta (o) = 107.849267 95.381175 > Cell angle : gamma (o) = 92.889156 94.750277 > Cell volume : (A**3) = 696.479828 757.232826 4553,4555c4553,4555 < Potential energy (eV) = -1536.641981 -1540.120711 < Total energy (eV) = -1535.513446 -1538.759831 < Temperature (K) = 249.449473 300.806419 --- > Potential energy (eV) = -1536.641985 -1540.120712 > Total energy (eV) = -1535.513449 -1538.759832 > Temperature (K) = 249.449527 300.806417 4560,4563c4560,4563 < Cell angle : alpha (o) = 85.711611 94.320244 < Cell angle : beta (o) = 107.636691 95.493611 < Cell angle : gamma (o) = 92.652976 94.731036 < Cell volume : (A**3) = 696.677999 756.677275 --- > Cell angle : alpha (o) = 85.711612 94.320243 > Cell angle : beta (o) = 107.636689 95.493611 > Cell angle : gamma (o) = 92.652978 94.731036 > Cell volume : (A**3) = 696.678014 756.677277 4567,4569c4567,4569 < Potential energy (eV) = -1537.012281 -1540.092452 < Total energy (eV) = -1535.792757 -1538.732858 < Temperature (K) = 269.561370 300.522373 --- > Potential energy (eV) = -1537.012284 -1540.092453 > Total energy (eV) = -1535.792759 -1538.732858 > Temperature (K) = 269.561453 300.522372 4572c4572 < Cell parameter : b (A) = 8.925911 9.130525 --- > Cell parameter : b (A) = 8.925912 9.130525 4574,4577c4574,4577 < Cell angle : alpha (o) = 86.068347 94.245226 < Cell angle : beta (o) = 107.330325 95.601218 < Cell angle : gamma (o) = 92.433605 94.710150 < Cell volume : (A**3) = 697.458646 756.138924 --- > Cell angle : alpha (o) = 86.068348 94.245226 > Cell angle : beta (o) = 107.330322 95.601218 > Cell angle : gamma (o) = 92.433607 94.710150 > Cell volume : (A**3) = 697.458659 756.138926 4580,4585c4580,4585 < Kinetic energy (eV) = 1.354182 1.359546 < Potential energy (eV) = -1537.225363 -1540.066623 < Total energy (eV) = -1535.871181 -1538.707077 < Temperature (K) = 299.326062 300.511596 < Pressure (GPa) = 0.042665 0.004847 < Cell parameter : a (A) = 9.220069 9.203347 --- > Kinetic energy (eV) = 1.354183 1.359546 > Potential energy (eV) = -1537.225365 -1540.066623 > Total energy (eV) = -1535.871182 -1538.707078 > Temperature (K) = 299.326172 300.511595 > Pressure (GPa) = 0.042666 0.004847 > Cell parameter : a (A) = 9.220069 9.203346 4588,4591c4588,4591 < Cell angle : alpha (o) = 86.526531 94.175689 < Cell angle : beta (o) = 106.941868 95.703386 < Cell angle : gamma (o) = 92.240753 94.687903 < Cell volume : (A**3) = 698.479436 755.619469 --- > Cell angle : alpha (o) = 86.526532 94.175688 > Cell angle : beta (o) = 106.941866 95.703386 > Cell angle : gamma (o) = 92.240755 94.687904 > Cell volume : (A**3) = 698.479448 755.619471 4594,4597c4594,4597 < Kinetic energy (eV) = 1.497947 1.360782 < Potential energy (eV) = -1537.355003 -1540.042412 < Total energy (eV) = -1535.857056 -1538.681630 < Temperature (K) = 331.103626 300.784739 --- > Kinetic energy (eV) = 1.497948 1.360782 > Potential energy (eV) = -1537.355005 -1540.042413 > Total energy (eV) = -1535.857057 -1538.681631 > Temperature (K) = 331.103728 300.784739 4602,4605c4602,4605 < Cell angle : alpha (o) = 87.077352 94.112311 < Cell angle : beta (o) = 106.479042 95.799597 < Cell angle : gamma (o) = 92.079763 94.664616 < Cell volume : (A**3) = 699.588541 755.119193 --- > Cell angle : alpha (o) = 87.077353 94.112310 > Cell angle : beta (o) = 106.479039 95.799597 > Cell angle : gamma (o) = 92.079766 94.664617 > Cell volume : (A**3) = 699.588554 755.119195 4608,4613c4608,4613 < Kinetic energy (eV) = 1.579569 1.362718 < Potential energy (eV) = -1537.489061 -1540.019816 < Total energy (eV) = -1535.909492 -1538.657098 < Temperature (K) = 349.145198 301.212708 < Pressure (GPa) = 0.425570 0.009680 < Cell parameter : a (A) = 9.170849 9.202989 --- > Kinetic energy (eV) = 1.579570 1.362718 > Potential energy (eV) = -1537.489063 -1540.019817 > Total energy (eV) = -1535.909493 -1538.657099 > Temperature (K) = 349.145240 301.212708 > Pressure (GPa) = 0.425571 0.009680 > Cell parameter : a (A) = 9.170848 9.202989 4616,4619c4616,4619 < Cell angle : alpha (o) = 87.707952 94.055635 < Cell angle : beta (o) = 105.945347 95.889382 < Cell angle : gamma (o) = 91.950048 94.640594 < Cell volume : (A**3) = 700.920069 754.639554 --- > Cell angle : alpha (o) = 87.707953 94.055635 > Cell angle : beta (o) = 105.945345 95.889382 > Cell angle : gamma (o) = 91.950051 94.640594 > Cell volume : (A**3) = 700.920083 754.639557 4623,4626c4623,4626 < Potential energy (eV) = -1537.675898 -1539.999255 < Total energy (eV) = -1536.118443 -1538.634829 < Temperature (K) = 344.257068 301.590290 < Pressure (GPa) = 0.835137 0.016894 --- > Potential energy (eV) = -1537.675900 -1539.999256 > Total energy (eV) = -1536.118445 -1538.634830 > Temperature (K) = 344.257048 301.590290 > Pressure (GPa) = 0.835138 0.016894 4631,4633c4631,4633 < Cell angle : beta (o) = 105.341335 95.972294 < Cell angle : gamma (o) = 91.844596 94.616067 < Cell volume : (A**3) = 702.900878 754.185706 --- > Cell angle : beta (o) = 105.341333 95.972294 > Cell angle : gamma (o) = 91.844598 94.616068 > Cell volume : (A**3) = 702.900895 754.185709 4636,4640c4636,4640 < Kinetic energy (eV) = 1.481643 1.365445 < Potential energy (eV) = -1537.911719 -1539.981103 < Total energy (eV) = -1536.430077 -1538.615657 < Temperature (K) = 327.499649 301.815589 < Pressure (GPa) = 1.193165 0.027046 --- > Kinetic energy (eV) = 1.481642 1.365445 > Potential energy (eV) = -1537.911722 -1539.981103 > Total energy (eV) = -1536.430079 -1538.615658 > Temperature (K) = 327.499611 301.815588 > Pressure (GPa) = 1.193166 0.027046 4644,4647c4644,4647 < Cell angle : alpha (o) = 89.149216 93.963822 < Cell angle : beta (o) = 104.666220 96.047894 < Cell angle : gamma (o) = 91.752151 94.591164 < Cell volume : (A**3) = 706.130499 753.767835 --- > Cell angle : alpha (o) = 89.149217 93.963821 > Cell angle : beta (o) = 104.666218 96.047893 > Cell angle : gamma (o) = 91.752153 94.591164 > Cell volume : (A**3) = 706.130521 753.767838 4651,4653c4651,4653 < Potential energy (eV) = -1538.176349 -1539.965544 < Total energy (eV) = -1536.746476 -1538.599544 < Temperature (K) = 316.056498 301.938355 --- > Potential energy (eV) = -1538.176351 -1539.965545 > Total energy (eV) = -1536.746479 -1538.599545 > Temperature (K) = 316.056468 301.938355 4658,4661c4658,4661 < Cell angle : alpha (o) = 89.930852 93.929055 < Cell angle : beta (o) = 103.918743 96.115746 < Cell angle : gamma (o) = 91.661899 94.565912 < Cell volume : (A**3) = 711.150754 753.400446 --- > Cell angle : alpha (o) = 89.930852 93.929054 > Cell angle : beta (o) = 103.918740 96.115745 > Cell angle : gamma (o) = 91.661901 94.565912 > Cell volume : (A**3) = 711.150782 753.400450 4665,4668c4665,4668 < Potential energy (eV) = -1538.449465 -1539.952586 < Total energy (eV) = -1537.022430 -1538.586064 < Temperature (K) = 315.429253 302.053662 < Pressure (GPa) = 1.100321 0.046690 --- > Potential energy (eV) = -1538.449468 -1539.952587 > Total energy (eV) = -1537.022433 -1538.586065 > Temperature (K) = 315.429239 302.053661 > Pressure (GPa) = 1.100320 0.046690 4672,4675c4672,4675 < Cell angle : alpha (o) = 90.735532 93.901760 < Cell angle : beta (o) = 103.097051 96.175415 < Cell angle : gamma (o) = 91.568085 94.540289 < Cell volume : (A**3) = 718.189018 753.099494 --- > Cell angle : alpha (o) = 90.735532 93.901759 > Cell angle : beta (o) = 103.097048 96.175415 > Cell angle : gamma (o) = 91.568087 94.540289 > Cell volume : (A**3) = 718.189052 753.099498 4679,4682c4679,4682 < Potential energy (eV) = -1538.696876 -1539.941945 < Total energy (eV) = -1537.246932 -1538.574715 < Temperature (K) = 320.493056 302.209928 < Pressure (GPa) = 0.560858 0.050488 --- > Potential energy (eV) = -1538.696878 -1539.941946 > Total energy (eV) = -1537.246934 -1538.574716 > Temperature (K) = 320.493052 302.209927 > Pressure (GPa) = 0.560856 0.050488 4686,4689c4686,4689 < Cell angle : alpha (o) = 91.551796 93.881845 < Cell angle : beta (o) = 102.198208 96.226456 < Cell angle : gamma (o) = 91.472662 94.514292 < Cell volume : (A**3) = 726.983585 752.878173 --- > Cell angle : alpha (o) = 91.551796 93.881844 > Cell angle : beta (o) = 102.198205 96.226455 > Cell angle : gamma (o) = 91.472664 94.514293 > Cell volume : (A**3) = 726.983624 752.878177 4693,4696c4693,4696 < Potential energy (eV) = -1538.867058 -1539.932912 < Total energy (eV) = -1537.396730 -1538.564816 < Temperature (K) = 324.998567 302.401429 < Pressure (GPa) = -0.170523 0.047966 --- > Potential energy (eV) = -1538.867060 -1539.932913 > Total energy (eV) = -1537.396733 -1538.564817 > Temperature (K) = 324.998576 302.401429 > Pressure (GPa) = -0.170525 0.047966 4699,4703c4699,4703 < Cell parameter : c (A) = 8.966916 9.127769 < Cell angle : alpha (o) = 92.370062 93.869141 < Cell angle : beta (o) = 101.218420 96.268405 < Cell angle : gamma (o) = 91.385902 94.488003 < Cell volume : (A**3) = 736.762243 752.742745 --- > Cell parameter : c (A) = 8.966917 9.127769 > Cell angle : alpha (o) = 92.370062 93.869140 > Cell angle : beta (o) = 101.218416 96.268405 > Cell angle : gamma (o) = 91.385904 94.488004 > Cell volume : (A**3) = 736.762285 752.742749 4707,4710c4707,4710 < Potential energy (eV) = -1538.905992 -1539.924354 < Total energy (eV) = -1537.425200 -1538.555320 < Temperature (K) = 327.311449 302.609013 < Pressure (GPa) = -0.907363 0.039392 --- > Potential energy (eV) = -1538.905994 -1539.924355 > Total energy (eV) = -1537.425202 -1538.555321 > Temperature (K) = 327.311467 302.609012 > Pressure (GPa) = -0.907365 0.039392 4713c4713 < Cell parameter : c (A) = 9.035280 9.126998 --- > Cell parameter : c (A) = 9.035281 9.126998 4715,4717c4715,4717 < Cell angle : beta (o) = 100.154661 96.300790 < Cell angle : gamma (o) = 91.325171 94.461646 < Cell volume : (A**3) = 746.384849 752.689762 --- > Cell angle : beta (o) = 100.154657 96.300790 > Cell angle : gamma (o) = 91.325174 94.461647 > Cell volume : (A**3) = 746.384889 752.689767 4721,4724c4721,4724 < Potential energy (eV) = -1538.771846 -1539.914830 < Total energy (eV) = -1537.282871 -1538.544803 < Temperature (K) = 329.120367 302.828115 < Pressure (GPa) = -1.472233 0.026473 --- > Potential energy (eV) = -1538.771847 -1539.914831 > Total energy (eV) = -1537.282872 -1538.544804 > Temperature (K) = 329.120377 302.828115 > Pressure (GPa) = -1.472234 0.026473 4728,4731c4728,4731 < Cell angle : alpha (o) = 93.988230 93.864458 < Cell angle : beta (o) = 99.007272 96.323158 < Cell angle : gamma (o) = 91.311959 94.435616 < Cell volume : (A**3) = 754.611182 752.705642 --- > Cell angle : alpha (o) = 93.988230 93.864457 > Cell angle : beta (o) = 99.007268 96.323158 > Cell angle : gamma (o) = 91.311961 94.435616 > Cell volume : (A**3) = 754.611217 752.705647 4735,4738c4735,4738 < Potential energy (eV) = -1538.436541 -1539.902712 < Total energy (eV) = -1536.936021 -1538.531617 < Temperature (K) = 331.672322 303.064543 < Pressure (GPa) = -1.747371 0.011733 --- > Potential energy (eV) = -1538.436542 -1539.902713 > Total energy (eV) = -1536.936022 -1538.531618 > Temperature (K) = 331.672328 303.064542 > Pressure (GPa) = -1.747372 0.011733 4743,4745c4743,4745 < Cell angle : beta (o) = 97.782251 96.335118 < Cell angle : gamma (o) = 91.367714 94.410469 < Cell volume : (A**3) = 760.415727 752.768839 --- > Cell angle : beta (o) = 97.782246 96.335117 > Cell angle : gamma (o) = 91.367716 94.410469 > Cell volume : (A**3) = 760.415754 752.768844 4749,4751c4749,4751 < Potential energy (eV) = -1537.877944 -1539.886251 < Total energy (eV) = -1536.364739 -1538.514000 < Temperature (K) = 334.476242 303.319922 --- > Potential energy (eV) = -1537.877944 -1539.886252 > Total energy (eV) = -1536.364739 -1538.514001 > Temperature (K) = 334.476251 303.319922 4756,4759c4756,4759 < Cell angle : alpha (o) = 95.574374 93.885838 < Cell angle : beta (o) = 96.492395 96.336396 < Cell angle : gamma (o) = 91.509582 94.386885 < Cell volume : (A**3) = 763.246175 752.854021 --- > Cell angle : alpha (o) = 95.574375 93.885838 > Cell angle : beta (o) = 96.492390 96.336396 > Cell angle : gamma (o) = 91.509584 94.386885 > Cell volume : (A**3) = 763.246193 752.854026 4763,4766c4763,4766 < Potential energy (eV) = -1537.078293 -1539.863606 < Total energy (eV) = -1535.555963 -1538.490145 < Temperature (K) = 336.493221 303.587449 < Pressure (GPa) = -1.376969 -0.013308 --- > Potential energy (eV) = -1537.078292 -1539.863607 > Total energy (eV) = -1535.555962 -1538.490146 > Temperature (K) = 336.493230 303.587449 > Pressure (GPa) = -1.376968 -0.013308 4771,4773c4771,4773 < Cell angle : beta (o) = 95.157230 96.326887 < Cell angle : gamma (o) = 91.746970 94.365595 < Cell volume : (A**3) = 763.135366 752.936935 --- > Cell angle : beta (o) = 95.157224 96.326887 > Cell angle : gamma (o) = 91.746973 94.365595 > Cell volume : (A**3) = 763.135374 752.936940 4777,4780c4777,4780 < Potential energy (eV) = -1536.037471 -1539.832997 < Total energy (eV) = -1534.511827 -1538.458318 < Temperature (K) = 337.225759 303.856555 < Pressure (GPa) = -0.890610 -0.020370 --- > Potential energy (eV) = -1536.037470 -1539.832998 > Total energy (eV) = -1534.511825 -1538.458319 > Temperature (K) = 337.225772 303.856555 > Pressure (GPa) = -0.890609 -0.020370 4784,4787c4784,4787 < Cell angle : alpha (o) = 97.151544 93.931774 < Cell angle : beta (o) = 93.802092 96.306689 < Cell angle : gamma (o) = 92.079499 94.347306 < Cell volume : (A**3) = 760.632773 752.998502 --- > Cell angle : alpha (o) = 97.151545 93.931774 > Cell angle : beta (o) = 93.802087 96.306688 > Cell angle : gamma (o) = 92.079502 94.347307 > Cell volume : (A**3) = 760.632773 752.998507 4790,4794c4790,4794 < Kinetic energy (eV) = 1.522549 1.375852 < Potential energy (eV) = -1534.791690 -1539.792987 < Total energy (eV) = -1533.269140 -1538.417134 < Temperature (K) = 336.541608 304.115960 < Pressure (GPa) = -0.377934 -0.023316 --- > Kinetic energy (eV) = 1.522550 1.375852 > Potential energy (eV) = -1534.791687 -1539.792988 > Total energy (eV) = -1533.269138 -1538.417135 > Temperature (K) = 336.541628 304.115961 > Pressure (GPa) = -0.377933 -0.023316 4798,4801c4798,4801 < Cell angle : alpha (o) = 97.945530 93.963629 < Cell angle : beta (o) = 92.456696 96.276133 < Cell angle : gamma (o) = 92.496478 94.332617 < Cell volume : (A**3) = 756.593515 753.027033 --- > Cell angle : alpha (o) = 97.945532 93.963629 > Cell angle : beta (o) = 92.456690 96.276133 > Cell angle : gamma (o) = 92.496481 94.332618 > Cell volume : (A**3) = 756.593510 753.027038 4804,4808c4804,4808 < Kinetic energy (eV) = 1.512031 1.376925 < Potential energy (eV) = -1533.421690 -1539.742819 < Total energy (eV) = -1531.909659 -1538.365894 < Temperature (K) = 334.216741 304.352975 < Pressure (GPa) = 0.035511 -0.022996 --- > Kinetic energy (eV) = 1.512032 1.376925 > Potential energy (eV) = -1533.421687 -1539.742820 > Total energy (eV) = -1531.909656 -1538.365895 > Temperature (K) = 334.216750 304.352975 > Pressure (GPa) = 0.035512 -0.022997 4812,4815c4812,4815 < Cell angle : alpha (o) = 98.744662 94.001275 < Cell angle : beta (o) = 91.153338 96.235796 < Cell angle : gamma (o) = 92.977809 94.321949 < Cell volume : (A**3) = 751.912174 753.018255 --- > Cell angle : alpha (o) = 98.744664 94.001275 > Cell angle : beta (o) = 91.153333 96.235796 > Cell angle : gamma (o) = 92.977812 94.321950 > Cell volume : (A**3) = 751.912166 753.018260 4819,4821c4819,4821 < Potential energy (eV) = -1532.044574 -1539.682676 < Total energy (eV) = -1530.551428 -1538.304844 < Temperature (K) = 330.042467 304.553674 --- > Potential energy (eV) = -1532.044571 -1539.682677 > Total energy (eV) = -1530.551424 -1538.304845 > Temperature (K) = 330.042480 304.553674 4826,4829c4826,4829 < Cell angle : alpha (o) = 99.546586 94.044598 < Cell angle : beta (o) = 89.924939 96.186493 < Cell angle : gamma (o) = 93.496031 94.315497 < Cell volume : (A**3) = 747.295528 752.973546 --- > Cell angle : alpha (o) = 99.546589 94.044598 > Cell angle : beta (o) = 89.924935 96.186492 > Cell angle : gamma (o) = 93.496033 94.315497 > Cell volume : (A**3) = 747.295517 752.973551 4833,4835c4833,4835 < Potential energy (eV) = -1530.795019 -1539.613780 < Total energy (eV) = -1529.328676 -1538.235261 < Temperature (K) = 324.117852 304.705334 --- > Potential energy (eV) = -1530.795015 -1539.613781 > Total energy (eV) = -1529.328672 -1538.235262 > Temperature (K) = 324.117866 304.705335 4837c4837 < Cell parameter : a (A) = 8.926842 9.187085 --- > Cell parameter : a (A) = 8.926842 9.187084 4840,4843c4840,4843 < Cell angle : alpha (o) = 100.345643 94.093443 < Cell angle : beta (o) = 88.802995 96.129256 < Cell angle : gamma (o) = 94.019143 94.313200 < Cell volume : (A**3) = 743.138243 752.897304 --- > Cell angle : alpha (o) = 100.345647 94.093443 > Cell angle : beta (o) = 88.802991 96.129256 > Cell angle : gamma (o) = 94.019146 94.313200 > Cell volume : (A**3) = 743.138230 752.897308 4847,4849c4847,4849 < Potential energy (eV) = -1529.803548 -1539.538316 < Total energy (eV) = -1528.370280 -1538.159377 < Temperature (K) = 316.807090 304.798424 --- > Potential energy (eV) = -1529.803545 -1539.538317 > Total energy (eV) = -1528.370276 -1538.159377 > Temperature (K) = 316.807102 304.798425 4852,4857c4852,4857 < Cell parameter : b (A) = 9.089335 9.129054 < Cell parameter : c (A) = 9.342240 9.138172 < Cell angle : alpha (o) = 101.132952 94.147593 < Cell angle : beta (o) = 87.815424 96.065304 < Cell angle : gamma (o) = 94.513927 94.314744 < Cell volume : (A**3) = 739.518698 752.794391 --- > Cell parameter : b (A) = 9.089336 9.129054 > Cell parameter : c (A) = 9.342239 9.138172 > Cell angle : alpha (o) = 101.132956 94.147593 > Cell angle : beta (o) = 87.815420 96.065303 > Cell angle : gamma (o) = 94.513929 94.314744 > Cell volume : (A**3) = 739.518684 752.794396 4861,4863c4861,4863 < Potential energy (eV) = -1529.174986 -1539.459207 < Total energy (eV) = -1527.779408 -1538.080140 < Temperature (K) = 308.476066 304.826498 --- > Potential energy (eV) = -1529.174982 -1539.459208 > Total energy (eV) = -1527.779404 -1538.080141 > Temperature (K) = 308.476082 304.826499 4866,4871c4866,4871 < Cell parameter : b (A) = 9.110722 9.128915 < Cell parameter : c (A) = 9.334703 9.139672 < Cell angle : alpha (o) = 101.896854 94.206748 < Cell angle : beta (o) = 86.984279 95.995983 < Cell angle : gamma (o) = 94.949430 94.319589 < Cell volume : (A**3) = 736.291313 752.668413 --- > Cell parameter : b (A) = 9.110723 9.128915 > Cell parameter : c (A) = 9.334702 9.139672 > Cell angle : alpha (o) = 101.896859 94.206748 > Cell angle : beta (o) = 86.984276 95.995982 > Cell angle : gamma (o) = 94.949432 94.319589 > Cell volume : (A**3) = 736.291297 752.668418 4875,4877c4875,4877 < Potential energy (eV) = -1528.968756 -1539.379734 < Total energy (eV) = -1527.614535 -1538.000855 < Temperature (K) = 299.334515 304.784892 --- > Potential energy (eV) = -1528.968752 -1539.379735 > Total energy (eV) = -1527.614531 -1538.000856 > Temperature (K) = 299.334524 304.784893 4880c4880 < Cell parameter : b (A) = 9.141475 9.129010 --- > Cell parameter : b (A) = 9.141476 9.129010 4882,4885c4882,4885 < Cell angle : alpha (o) = 102.623499 94.270511 < Cell angle : beta (o) = 86.323449 95.922706 < Cell angle : gamma (o) = 95.300210 94.327018 < Cell volume : (A**3) = 733.228048 752.521138 --- > Cell angle : alpha (o) = 102.623504 94.270511 > Cell angle : beta (o) = 86.323445 95.922705 > Cell angle : gamma (o) = 95.300211 94.327018 > Cell volume : (A**3) = 733.228029 752.521142 4889,4891c4889,4891 < Potential energy (eV) = -1529.185685 -1539.303087 < Total energy (eV) = -1527.876226 -1537.924730 < Temperature (K) = 289.440488 304.669521 --- > Potential energy (eV) = -1529.185681 -1539.303088 > Total energy (eV) = -1527.876222 -1537.924731 > Temperature (K) = 289.440497 304.669522 4895,4899c4895,4899 < Cell parameter : c (A) = 9.297719 9.142216 < Cell angle : alpha (o) = 103.297303 94.338382 < Cell angle : beta (o) = 85.836672 95.846871 < Cell angle : gamma (o) = 95.548704 94.336203 < Cell volume : (A**3) = 730.157058 752.352987 --- > Cell parameter : c (A) = 9.297718 9.142216 > Cell angle : alpha (o) = 103.297309 94.338382 > Cell angle : beta (o) = 85.836669 95.846870 > Cell angle : gamma (o) = 95.548704 94.336204 > Cell volume : (A**3) = 730.157037 752.352991 4903,4905c4903,4905 < Potential energy (eV) = -1529.768108 -1539.231930 < Total energy (eV) = -1528.506805 -1537.854447 < Temperature (K) = 278.796207 304.476436 --- > Potential energy (eV) = -1529.768104 -1539.231931 > Total energy (eV) = -1528.506801 -1537.854448 > Temperature (K) = 278.796214 304.476437 4910,4913c4910,4913 < Cell angle : alpha (o) = 103.901121 94.409746 < Cell angle : beta (o) = 85.516379 95.769778 < Cell angle : gamma (o) = 95.686175 94.346278 < Cell volume : (A**3) = 727.056874 752.164210 --- > Cell angle : alpha (o) = 103.901126 94.409746 > Cell angle : beta (o) = 85.516377 95.769777 > Cell angle : gamma (o) = 95.686174 94.346278 > Cell volume : (A**3) = 727.056850 752.164214 4917,4920c4917,4920 < Potential energy (eV) = -1530.618275 -1539.168126 < Total energy (eV) = -1529.407647 -1537.791878 < Temperature (K) = 267.594928 304.203240 < Pressure (GPa) = 0.251108 -0.013635 --- > Potential energy (eV) = -1530.618270 -1539.168126 > Total energy (eV) = -1529.407643 -1537.791879 > Temperature (K) = 267.594932 304.203241 > Pressure (GPa) = 0.251109 -0.013635 4924,4927c4924,4927 < Cell angle : alpha (o) = 104.416336 94.483869 < Cell angle : beta (o) = 85.343973 95.692550 < Cell angle : gamma (o) = 95.712125 94.356395 < Cell volume : (A**3) = 724.082601 751.956198 --- > Cell angle : alpha (o) = 104.416342 94.483869 > Cell angle : beta (o) = 85.343971 95.692549 > Cell angle : gamma (o) = 95.712123 94.356395 > Cell volume : (A**3) = 724.082576 751.956202 4931,4934c4931,4934 < Potential energy (eV) = -1531.632823 -1539.112719 < Total energy (eV) = -1530.472067 -1537.738056 < Temperature (K) = 256.571556 303.853007 < Pressure (GPa) = 0.460192 -0.010199 --- > Potential energy (eV) = -1531.632819 -1539.112720 > Total energy (eV) = -1530.472062 -1537.738057 > Temperature (K) = 256.571557 303.853008 > Pressure (GPa) = 0.460193 -0.010199 4937,4941c4937,4941 < Cell parameter : c (A) = 9.192067 9.144170 < Cell angle : alpha (o) = 104.823485 94.559895 < Cell angle : beta (o) = 85.292174 95.616076 < Cell angle : gamma (o) = 95.632646 94.365779 < Cell volume : (A**3) = 721.519556 751.732399 --- > Cell parameter : c (A) = 9.192066 9.144170 > Cell angle : alpha (o) = 104.823490 94.559895 > Cell angle : beta (o) = 85.292172 95.616076 > Cell angle : gamma (o) = 95.632643 94.365780 > Cell volume : (A**3) = 721.519530 751.732403 4945,4948c4945,4948 < Potential energy (eV) = -1532.736277 -1539.066176 < Total energy (eV) = -1531.619340 -1537.693394 < Temperature (K) = 246.885829 303.437188 < Pressure (GPa) = 0.602238 -0.005754 --- > Potential energy (eV) = -1532.736272 -1539.066176 > Total energy (eV) = -1531.619335 -1537.693395 > Temperature (K) = 246.885824 303.437189 > Pressure (GPa) = 0.602239 -0.005754 4952,4955c4952,4955 < Cell angle : alpha (o) = 105.104108 94.636860 < Cell angle : beta (o) = 85.329767 95.540994 < Cell angle : gamma (o) = 95.458649 94.373756 < Cell volume : (A**3) = 719.678021 751.498426 --- > Cell angle : alpha (o) = 105.104114 94.636860 > Cell angle : beta (o) = 85.329766 95.540993 > Cell angle : gamma (o) = 95.458645 94.373757 > Cell volume : (A**3) = 719.677994 751.498429 4959,4961c4959,4961 < Potential energy (eV) = -1533.885963 -1539.028638 < Total energy (eV) = -1532.803994 -1537.657964 < Temperature (K) = 239.156484 302.971386 --- > Potential energy (eV) = -1533.885958 -1539.028638 > Total energy (eV) = -1532.803989 -1537.657964 > Temperature (K) = 239.156472 302.971387 4963c4963 < Cell parameter : a (A) = 8.767514 9.163598 --- > Cell parameter : a (A) = 8.767513 9.163598 4966,4969c4966,4969 < Cell angle : alpha (o) = 105.244044 94.713724 < Cell angle : beta (o) = 85.428113 95.467712 < Cell angle : gamma (o) = 95.204761 94.379778 < Cell volume : (A**3) = 718.762585 751.261209 --- > Cell angle : alpha (o) = 105.244049 94.713724 > Cell angle : beta (o) = 85.428111 95.467711 > Cell angle : gamma (o) = 95.204757 94.379778 > Cell volume : (A**3) = 718.762558 751.261212 4973,4975c4973,4975 < Potential energy (eV) = -1535.042624 -1538.999961 < Total energy (eV) = -1533.988995 -1537.631568 < Temperature (K) = 232.892124 302.467218 --- > Potential energy (eV) = -1535.042619 -1538.999962 > Total energy (eV) = -1533.988991 -1537.631569 > Temperature (K) = 232.892114 302.467219 4980,4983c4980,4983 < Cell angle : alpha (o) = 105.237350 94.789433 < Cell angle : beta (o) = 85.567537 95.396488 < Cell angle : gamma (o) = 94.888964 94.383441 < Cell volume : (A**3) = 718.766075 751.027432 --- > Cell angle : alpha (o) = 105.237354 94.789434 > Cell angle : beta (o) = 85.567536 95.396487 > Cell angle : gamma (o) = 94.888960 94.383442 > Cell volume : (A**3) = 718.766048 751.027434 4987,4990c4987,4990 < Potential energy (eV) = -1536.141272 -1538.979542 < Total energy (eV) = -1535.110760 -1537.613562 < Temperature (K) = 227.782544 301.933757 < Pressure (GPa) = 0.152532 0.002885 --- > Potential energy (eV) = -1536.141268 -1538.979543 > Total energy (eV) = -1535.110756 -1537.613563 > Temperature (K) = 227.782535 301.933757 > Pressure (GPa) = 0.152531 0.002885 4994,4997c4994,4997 < Cell angle : alpha (o) = 105.089338 94.863004 < Cell angle : beta (o) = 85.741226 95.327522 < Cell angle : gamma (o) = 94.532232 94.384504 < Cell volume : (A**3) = 719.436976 750.801785 --- > Cell angle : alpha (o) = 105.089342 94.863004 > Cell angle : beta (o) = 85.741225 95.327521 > Cell angle : gamma (o) = 94.532228 94.384504 > Cell volume : (A**3) = 719.436947 750.801788 5001,5003c5001,5003 < Potential energy (eV) = -1537.095575 -1538.966181 < Total energy (eV) = -1536.074638 -1537.602648 < Temperature (K) = 225.666002 301.392850 --- > Potential energy (eV) = -1537.095571 -1538.966181 > Total energy (eV) = -1536.074635 -1537.602648 > Temperature (K) = 225.665999 301.392851 5007,5011c5007,5011 < Cell parameter : c (A) = 8.979458 9.141343 < Cell angle : alpha (o) = 104.817179 94.933601 < Cell angle : beta (o) = 85.955170 95.261051 < Cell angle : gamma (o) = 94.157112 94.382891 < Cell volume : (A**3) = 720.343524 750.585769 --- > Cell parameter : c (A) = 8.979457 9.141343 > Cell angle : alpha (o) = 104.817183 94.933601 > Cell angle : beta (o) = 85.955169 95.261050 > Cell angle : gamma (o) = 94.157107 94.382892 > Cell volume : (A**3) = 720.343493 750.585772 5015,5017c5015,5017 < Potential energy (eV) = -1537.831519 -1538.958190 < Total energy (eV) = -1536.785137 -1537.596891 < Temperature (K) = 231.290528 300.899172 --- > Potential energy (eV) = -1537.831516 -1538.958191 > Total energy (eV) = -1536.785134 -1537.596891 > Temperature (K) = 231.290540 300.899173 5022,5025c5022,5025 < Cell angle : alpha (o) = 104.447225 95.000598 < Cell angle : beta (o) = 86.224429 95.197413 < Cell angle : gamma (o) = 93.784627 94.378678 < Cell volume : (A**3) = 721.018509 750.377549 --- > Cell angle : alpha (o) = 104.447228 95.000599 > Cell angle : beta (o) = 86.224427 95.197412 > Cell angle : gamma (o) = 93.784622 94.378678 > Cell volume : (A**3) = 721.018475 750.377551 5028,5032c5028,5032 < Kinetic energy (eV) = 1.135087 1.359717 < Potential energy (eV) = -1538.322155 -1538.953742 < Total energy (eV) = -1537.187068 -1537.594025 < Temperature (K) = 250.897676 300.549511 < Pressure (GPa) = -0.403208 -0.003688 --- > Kinetic energy (eV) = 1.135088 1.359717 > Potential energy (eV) = -1538.322152 -1538.953743 > Total energy (eV) = -1537.187065 -1537.594025 > Temperature (K) = 250.897727 300.549512 > Pressure (GPa) = -0.403207 -0.003688 5035,5039c5035,5039 < Cell parameter : c (A) = 8.892785 9.138171 < Cell angle : alpha (o) = 104.009373 95.063597 < Cell angle : beta (o) = 86.567296 95.137063 < Cell angle : gamma (o) = 93.429873 94.372043 < Cell volume : (A**3) = 721.134744 750.173054 --- > Cell parameter : c (A) = 8.892784 9.138171 > Cell angle : alpha (o) = 104.009376 95.063597 > Cell angle : beta (o) = 86.567294 95.137062 > Cell angle : gamma (o) = 93.429869 94.372043 > Cell volume : (A**3) = 721.134708 750.173056 5043,5046c5043,5046 < Potential energy (eV) = -1538.589313 -1538.951212 < Total energy (eV) = -1537.299385 -1537.591979 < Temperature (K) = 285.123506 300.442386 < Pressure (GPa) = -0.218466 -0.005182 --- > Potential energy (eV) = -1538.589311 -1538.951212 > Total energy (eV) = -1537.299382 -1537.591979 > Temperature (K) = 285.123556 300.442388 > Pressure (GPa) = -0.218465 -0.005182 5050,5053c5050,5053 < Cell angle : alpha (o) = 103.530277 95.122393 < Cell angle : beta (o) = 86.999463 95.080551 < Cell angle : gamma (o) = 93.097823 94.363194 < Cell volume : (A**3) = 720.646507 749.968009 --- > Cell angle : alpha (o) = 103.530280 95.122394 > Cell angle : beta (o) = 86.999462 95.080551 > Cell angle : gamma (o) = 93.097819 94.363195 > Cell volume : (A**3) = 720.646469 749.968010 5057,5060c5057,5060 < Potential energy (eV) = -1538.678896 -1538.949334 < Total energy (eV) = -1537.233904 -1537.589509 < Temperature (K) = 319.398507 300.573118 < Pressure (GPa) = 0.133324 -0.004232 --- > Potential energy (eV) = -1538.678894 -1538.949334 > Total energy (eV) = -1537.233902 -1537.589510 > Temperature (K) = 319.398512 300.573120 > Pressure (GPa) = 0.133326 -0.004232 5063,5067c5063,5067 < Cell parameter : c (A) = 8.814470 9.133958 < Cell angle : alpha (o) = 103.028521 95.176918 < Cell angle : beta (o) = 87.530268 95.028480 < Cell angle : gamma (o) = 92.781899 94.352289 < Cell volume : (A**3) = 719.838065 749.760216 --- > Cell parameter : c (A) = 8.814469 9.133958 > Cell angle : alpha (o) = 103.028524 95.176919 > Cell angle : beta (o) = 87.530267 95.028480 > Cell angle : gamma (o) = 92.781895 94.352289 > Cell volume : (A**3) = 719.838028 749.760217 5071,5074c5071,5074 < Potential energy (eV) = -1538.663262 -1538.947374 < Total energy (eV) = -1537.147899 -1537.586485 < Temperature (K) = 334.953193 300.808598 < Pressure (GPa) = 0.534021 -0.000549 --- > Potential energy (eV) = -1538.663260 -1538.947374 > Total energy (eV) = -1537.147897 -1537.586485 > Temperature (K) = 334.953135 300.808599 > Pressure (GPa) = 0.534022 -0.000549 5076c5076 < Cell parameter : b (A) = 9.320634 9.150396 --- > Cell parameter : b (A) = 9.320633 9.150396 5078,5081c5078,5081 < Cell angle : alpha (o) = 102.514265 95.227174 < Cell angle : beta (o) = 88.162127 94.981451 < Cell angle : gamma (o) = 92.467921 94.339382 < Cell volume : (A**3) = 719.244464 749.551204 --- > Cell angle : alpha (o) = 102.514268 95.227175 > Cell angle : beta (o) = 88.162126 94.981450 > Cell angle : gamma (o) = 92.467917 94.339383 > Cell volume : (A**3) = 719.244429 749.551205 5085,5088c5085,5088 < Potential energy (eV) = -1538.628961 -1538.945208 < Total energy (eV) = -1537.124334 -1537.583341 < Temperature (K) = 332.580151 301.024731 < Pressure (GPa) = 0.865562 0.005343 --- > Potential energy (eV) = -1538.628959 -1538.945208 > Total energy (eV) = -1537.124332 -1537.583341 > Temperature (K) = 332.580104 301.024732 > Pressure (GPa) = 0.865563 0.005343 5091,5095c5091,5095 < Cell parameter : c (A) = 8.776663 9.129174 < Cell angle : alpha (o) = 101.992691 95.273198 < Cell angle : beta (o) = 88.892064 94.940026 < Cell angle : gamma (o) = 92.142741 94.324439 < Cell volume : (A**3) = 719.474962 749.346604 --- > Cell parameter : c (A) = 8.776662 9.129174 > Cell angle : alpha (o) = 101.992694 95.273198 > Cell angle : beta (o) = 88.892064 94.940025 > Cell angle : gamma (o) = 92.142738 94.324439 > Cell volume : (A**3) = 719.474932 749.346604 5099,5103c5099,5103 < Potential energy (eV) = -1538.629034 -1538.943072 < Total energy (eV) = -1537.151072 -1537.580420 < Temperature (K) = 326.686149 301.198119 < Pressure (GPa) = 1.054527 0.012421 < Cell parameter : a (A) = 9.071674 9.146971 --- > Potential energy (eV) = -1538.629032 -1538.943072 > Total energy (eV) = -1537.151070 -1537.580420 > Temperature (K) = 326.686147 301.198120 > Pressure (GPa) = 1.054526 0.012421 > Cell parameter : a (A) = 9.071675 9.146971 5106c5106 < Cell angle : alpha (o) = 101.467372 95.315051 --- > Cell angle : alpha (o) = 101.467375 95.315051 5108,5109c5108,5109 < Cell angle : gamma (o) = 91.801907 94.307395 < Cell volume : (A**3) = 721.040238 749.155344 --- > Cell angle : gamma (o) = 91.801905 94.307395 > Cell volume : (A**3) = 721.040213 749.155345 5113,5116c5113,5116 < Potential energy (eV) = -1538.688873 -1538.941366 < Total energy (eV) = -1537.209336 -1537.577930 < Temperature (K) = 327.034362 301.371517 < Pressure (GPa) = 1.052156 0.019344 --- > Potential energy (eV) = -1538.688872 -1538.941366 > Total energy (eV) = -1537.209334 -1537.577930 > Temperature (K) = 327.034378 301.371518 > Pressure (GPa) = 1.052155 0.019344 5120c5120 < Cell angle : alpha (o) = 100.939866 95.352801 --- > Cell angle : alpha (o) = 100.939869 95.352801 5122,5123c5122,5123 < Cell angle : gamma (o) = 91.451812 94.288230 < Cell volume : (A**3) = 724.243232 748.988149 --- > Cell angle : gamma (o) = 91.451810 94.288230 > Cell volume : (A**3) = 724.243212 748.988149 5127,5131c5127,5131 < Potential energy (eV) = -1538.806363 -1538.940466 < Total energy (eV) = -1537.311174 -1537.576151 < Temperature (K) = 330.493942 301.565666 < Pressure (GPa) = 0.826327 0.024596 < Cell parameter : a (A) = 9.138390 9.146633 --- > Potential energy (eV) = -1538.806362 -1538.940466 > Total energy (eV) = -1537.311173 -1537.576151 > Temperature (K) = 330.493937 301.565667 > Pressure (GPa) = 0.826326 0.024596 > Cell parameter : a (A) = 9.138391 9.146633 5134,5137c5134,5137 < Cell angle : alpha (o) = 100.405663 95.386487 < Cell angle : beta (o) = 91.565214 94.853817 < Cell angle : gamma (o) = 91.107728 94.267027 < Cell volume : (A**3) = 729.104420 748.855591 --- > Cell angle : alpha (o) = 100.405666 95.386487 > Cell angle : beta (o) = 91.565214 94.853816 > Cell angle : gamma (o) = 91.107726 94.267027 > Cell volume : (A**3) = 729.104403 748.855591 5141,5144c5141,5144 < Potential energy (eV) = -1538.929622 -1538.940394 < Total energy (eV) = -1537.445164 -1537.575284 < Temperature (K) = 328.121915 301.741535 < Pressure (GPa) = 0.391868 0.026822 --- > Potential energy (eV) = -1538.929620 -1538.940394 > Total energy (eV) = -1537.445163 -1537.575284 > Temperature (K) = 328.121880 301.741536 > Pressure (GPa) = 0.391867 0.026822 5148,5149c5148,5149 < Cell angle : alpha (o) = 99.850334 95.416049 < Cell angle : beta (o) = 92.545920 94.838533 --- > Cell angle : alpha (o) = 99.850337 95.416049 > Cell angle : beta (o) = 92.545920 94.838532 5151c5151 < Cell volume : (A**3) = 735.303972 748.765845 --- > Cell volume : (A**3) = 735.303957 748.765845 5155,5157c5155,5157 < Potential energy (eV) = -1538.984110 -1538.940682 < Total energy (eV) = -1537.535472 -1537.575022 < Temperature (K) = 320.204460 301.863002 --- > Potential energy (eV) = -1538.984109 -1538.940682 > Total energy (eV) = -1537.535471 -1537.575022 > Temperature (K) = 320.204429 301.863002 5160c5160 < Cell parameter : b (A) = 9.095973 9.151701 --- > Cell parameter : b (A) = 9.095972 9.151701 5162c5162 < Cell angle : alpha (o) = 99.249986 95.441272 --- > Cell angle : alpha (o) = 99.249989 95.441272 5165c5165 < Cell volume : (A**3) = 742.182063 748.722531 --- > Cell volume : (A**3) = 742.182047 748.722531 5169,5171c5169,5171 < Potential energy (eV) = -1538.924819 -1538.940578 < Total energy (eV) = -1537.499294 -1537.574527 < Temperature (K) = 315.095407 301.949488 --- > Potential energy (eV) = -1538.924818 -1538.940578 > Total energy (eV) = -1537.499293 -1537.574527 > Temperature (K) = 315.095399 301.949489 5174c5174 < Cell parameter : b (A) = 9.062783 9.151119 --- > Cell parameter : b (A) = 9.062782 9.151119 5176,5177c5176,5177 < Cell angle : alpha (o) = 98.576919 95.461766 < Cell angle : beta (o) = 94.449400 94.827361 --- > Cell angle : alpha (o) = 98.576922 95.461767 > Cell angle : beta (o) = 94.449399 94.827360 5179c5179 < Cell volume : (A**3) = 748.843065 748.723318 --- > Cell volume : (A**3) = 748.843047 748.723318 5183,5186c5183,5186 < Potential energy (eV) = -1538.752972 -1538.939360 < Total energy (eV) = -1537.318220 -1537.572862 < Temperature (K) = 317.134975 302.048095 < Pressure (GPa) = -1.128177 0.012608 --- > Potential energy (eV) = -1538.752971 -1538.939360 > Total energy (eV) = -1537.318219 -1537.572863 > Temperature (K) = 317.134968 302.048096 > Pressure (GPa) = -1.128176 0.012608 5190,5193c5190,5193 < Cell angle : alpha (o) = 97.807495 95.476998 < Cell angle : beta (o) = 95.313860 94.830520 < Cell angle : gamma (o) = 90.253649 94.168595 < Cell volume : (A**3) = 754.357459 748.759904 --- > Cell angle : alpha (o) = 97.807498 95.476999 > Cell angle : beta (o) = 95.313859 94.830519 > Cell angle : gamma (o) = 90.253650 94.168595 > Cell volume : (A**3) = 754.357439 748.759904 5197c5197 < Potential energy (eV) = -1538.488428 -1538.936450 --- > Potential energy (eV) = -1538.488427 -1538.936451 5199,5200c5199,5200 < Temperature (K) = 322.575660 302.180531 < Pressure (GPa) = -1.309366 0.004019 --- > Temperature (K) = 322.575656 302.180531 > Pressure (GPa) = -1.309365 0.004019 5202c5202 < Cell parameter : b (A) = 8.988410 9.149270 --- > Cell parameter : b (A) = 8.988409 9.149270 5204,5207c5204,5207 < Cell angle : alpha (o) = 96.928380 95.486362 < Cell angle : beta (o) = 96.096648 94.838688 < Cell angle : gamma (o) = 90.289977 94.143572 < Cell volume : (A**3) = 757.996473 748.819495 --- > Cell angle : alpha (o) = 96.928383 95.486363 > Cell angle : beta (o) = 96.096646 94.838688 > Cell angle : gamma (o) = 90.289978 94.143572 > Cell volume : (A**3) = 757.996452 748.819494 5211c5211 < Potential energy (eV) = -1538.135757 -1538.931318 --- > Potential energy (eV) = -1538.135758 -1538.931318 5213,5214c5213,5214 < Temperature (K) = 325.325912 302.328899 < Pressure (GPa) = -1.241175 -0.003970 --- > Temperature (K) = 325.325900 302.328899 > Pressure (GPa) = -1.241174 -0.003970 5218,5221c5218,5221 < Cell angle : alpha (o) = 95.939544 95.489267 < Cell angle : beta (o) = 96.793005 94.851216 < Cell angle : gamma (o) = 90.461049 94.119966 < Cell volume : (A**3) = 759.411959 748.887395 --- > Cell angle : alpha (o) = 95.939547 95.489268 > Cell angle : beta (o) = 96.793003 94.851215 > Cell angle : gamma (o) = 90.461050 94.119966 > Cell volume : (A**3) = 759.411940 748.887395 5225,5228c5225,5228 < Potential energy (eV) = -1537.683258 -1538.923368 < Total energy (eV) = -1536.217196 -1537.554975 < Temperature (K) = 324.055688 302.467286 < Pressure (GPa) = -0.965118 -0.010096 --- > Potential energy (eV) = -1537.683259 -1538.923369 > Total energy (eV) = -1536.217197 -1537.554975 > Temperature (K) = 324.055666 302.467286 > Pressure (GPa) = -0.965117 -0.010096 5232,5235c5232,5235 < Cell angle : alpha (o) = 94.854427 95.485224 < Cell angle : beta (o) = 97.406714 94.867493 < Cell angle : gamma (o) = 90.771004 94.098635 < Cell volume : (A**3) = 758.699481 748.949892 --- > Cell angle : alpha (o) = 94.854430 95.485224 > Cell angle : beta (o) = 97.406711 94.867492 > Cell angle : gamma (o) = 90.771005 94.098635 > Cell volume : (A**3) = 758.699465 748.949892 5239,5243c5239,5243 < Potential energy (eV) = -1537.128161 -1538.912006 < Total energy (eV) = -1535.673210 -1537.543065 < Temperature (K) = 321.599754 302.588378 < Pressure (GPa) = -0.570379 -0.013674 < Cell parameter : a (A) = 9.225258 9.150783 --- > Potential energy (eV) = -1537.128162 -1538.912006 > Total energy (eV) = -1535.673211 -1537.543065 > Temperature (K) = 321.599735 302.588378 > Pressure (GPa) = -0.570379 -0.013673 > Cell parameter : a (A) = 9.225257 9.150783 5246,5249c5246,5249 < Cell angle : alpha (o) = 93.698145 95.473913 < Cell angle : beta (o) = 97.947768 94.886989 < Cell angle : gamma (o) = 91.213749 94.080376 < Cell volume : (A**3) = 756.331458 748.996611 --- > Cell angle : alpha (o) = 93.698147 95.473914 > Cell angle : beta (o) = 97.947764 94.886988 > Cell angle : gamma (o) = 91.213751 94.080376 > Cell volume : (A**3) = 756.331448 748.996610 5253,5255c5253,5255 < Potential energy (eV) = -1536.494797 -1538.896804 < Total energy (eV) = -1535.049114 -1537.527380 < Temperature (K) = 319.551172 302.695062 --- > Potential energy (eV) = -1536.494799 -1538.896804 > Total energy (eV) = -1535.049116 -1537.527380 > Temperature (K) = 319.551157 302.695062 5259,5263c5259,5263 < Cell parameter : c (A) = 9.380548 9.127120 < Cell angle : alpha (o) = 92.504419 95.455237 < Cell angle : beta (o) = 98.429829 94.909271 < Cell angle : gamma (o) = 91.773170 94.065866 < Cell volume : (A**3) = 752.990045 749.021727 --- > Cell parameter : c (A) = 9.380549 9.127120 > Cell angle : alpha (o) = 92.504421 95.455237 > Cell angle : beta (o) = 98.429824 94.909270 > Cell angle : gamma (o) = 91.773172 94.065866 > Cell volume : (A**3) = 752.990041 749.021726 5267,5269c5267,5269 < Potential energy (eV) = -1535.833562 -1538.877658 < Total energy (eV) = -1534.400538 -1537.507837 < Temperature (K) = 316.753060 302.782925 --- > Potential energy (eV) = -1535.833564 -1538.877659 > Total energy (eV) = -1534.400540 -1537.507837 > Temperature (K) = 316.753046 302.782924 5274,5277c5274,5277 < Cell angle : alpha (o) = 91.311881 95.429341 < Cell angle : beta (o) = 98.867587 94.934010 < Cell angle : gamma (o) = 92.424962 94.055610 < Cell volume : (A**3) = 749.358835 749.023834 --- > Cell angle : alpha (o) = 91.311883 95.429342 > Cell angle : beta (o) = 98.867582 94.934009 > Cell angle : gamma (o) = 92.424964 94.055610 > Cell volume : (A**3) = 749.358838 749.023833 5281,5284c5281,5284 < Potential energy (eV) = -1535.210741 -1538.854883 < Total energy (eV) = -1533.800261 -1537.484808 < Temperature (K) = 311.770050 302.838745 < Pressure (GPa) = 0.273497 -0.012156 --- > Potential energy (eV) = -1535.210744 -1538.854883 > Total energy (eV) = -1533.800264 -1537.484809 > Temperature (K) = 311.770034 302.838745 > Pressure (GPa) = 0.273496 -0.012156 5286c5286 < Cell parameter : b (A) = 8.780093 9.138271 --- > Cell parameter : b (A) = 8.780093 9.138272 5288,5291c5288,5291 < Cell angle : alpha (o) = 90.160383 95.396614 < Cell angle : beta (o) = 99.274284 94.960968 < Cell angle : gamma (o) = 93.139414 94.049919 < Cell volume : (A**3) = 745.944223 749.004706 --- > Cell angle : alpha (o) = 90.160385 95.396615 > Cell angle : beta (o) = 99.274279 94.960967 > Cell angle : gamma (o) = 93.139416 94.049919 > Cell volume : (A**3) = 745.944232 749.004705 5295,5297c5295,5297 < Potential energy (eV) = -1534.699288 -1538.829231 < Total energy (eV) = -1533.321371 -1537.459108 < Temperature (K) = 304.572229 302.849446 --- > Potential energy (eV) = -1534.699291 -1538.829231 > Total energy (eV) = -1533.321375 -1537.459108 > Temperature (K) = 304.572218 302.849445 5302,5305c5302,5305 < Cell angle : alpha (o) = 89.087692 95.357670 < Cell angle : beta (o) = 99.659700 94.989973 < Cell angle : gamma (o) = 93.884222 94.048896 < Cell volume : (A**3) = 742.980974 748.967522 --- > Cell angle : alpha (o) = 89.087694 95.357671 > Cell angle : beta (o) = 99.659695 94.989972 > Cell angle : gamma (o) = 93.884224 94.048897 > Cell volume : (A**3) = 742.980988 748.967522 5309,5311c5309,5311 < Potential energy (eV) = -1534.370641 -1538.801877 < Total energy (eV) = -1533.031777 -1537.431947 < Temperature (K) = 295.940313 302.807058 --- > Potential energy (eV) = -1534.370645 -1538.801878 > Total energy (eV) = -1533.031781 -1537.431947 > Temperature (K) = 295.940302 302.807058 5316,5319c5316,5319 < Cell angle : alpha (o) = 88.126646 95.313308 < Cell angle : beta (o) = 100.028794 95.020886 < Cell angle : gamma (o) = 94.626876 94.052442 < Cell volume : (A**3) = 740.439640 748.915204 --- > Cell angle : alpha (o) = 88.126648 95.313309 > Cell angle : beta (o) = 100.028789 95.020885 > Cell angle : gamma (o) = 94.626879 94.052443 > Cell volume : (A**3) = 740.439657 748.915204 5323,5325c5323,5325 < Potential energy (eV) = -1534.283784 -1538.774328 < Total energy (eV) = -1532.987968 -1537.404849 < Temperature (K) = 286.424787 302.707167 --- > Potential energy (eV) = -1534.283788 -1538.774328 > Total energy (eV) = -1532.987972 -1537.404850 > Temperature (K) = 286.424782 302.707166 5330,5333c5330,5333 < Cell angle : alpha (o) = 87.302812 95.264464 < Cell angle : beta (o) = 100.381111 95.053570 < Cell angle : gamma (o) = 95.336675 94.060273 < Cell volume : (A**3) = 738.117193 748.849363 --- > Cell angle : alpha (o) = 87.302815 95.264465 > Cell angle : beta (o) = 100.381105 95.053569 > Cell angle : gamma (o) = 95.336678 94.060273 > Cell volume : (A**3) = 738.117213 748.849362 5337,5339c5337,5339 < Potential energy (eV) = -1534.471596 -1538.748251 < Total energy (eV) = -1533.222167 -1537.379500 < Temperature (K) = 276.171482 302.546344 --- > Potential energy (eV) = -1534.471601 -1538.748251 > Total energy (eV) = -1533.222172 -1537.379500 > Temperature (K) = 276.171480 302.546344 5341c5341 < Cell parameter : a (A) = 9.191100 9.152260 --- > Cell parameter : a (A) = 9.191099 9.152260 5344,5347c5344,5347 < Cell angle : alpha (o) = 86.632821 95.212151 < Cell angle : beta (o) = 100.710970 95.087857 < Cell angle : gamma (o) = 95.986505 94.071947 < Cell volume : (A**3) = 735.770154 748.770095 --- > Cell angle : alpha (o) = 86.632824 95.212152 > Cell angle : beta (o) = 100.710965 95.087856 > Cell angle : gamma (o) = 95.986508 94.071947 > Cell volume : (A**3) = 735.770177 748.770095 5351,5353c5351,5353 < Potential energy (eV) = -1534.928977 -1538.725243 < Total energy (eV) = -1533.728680 -1537.357507 < Temperature (K) = 265.311537 302.322038 --- > Potential energy (eV) = -1534.928982 -1538.725244 > Total energy (eV) = -1533.728684 -1537.357507 > Temperature (K) = 265.311533 302.322038 5355c5355 < Cell parameter : a (A) = 9.201889 9.152559 --- > Cell parameter : a (A) = 9.201888 9.152559 5358,5361c5358,5361 < Cell angle : alpha (o) = 86.123578 95.157400 < Cell angle : beta (o) = 101.008384 95.123523 < Cell angle : gamma (o) = 96.554309 94.086901 < Cell volume : (A**3) = 733.243183 748.676559 --- > Cell angle : alpha (o) = 86.123580 95.157401 > Cell angle : beta (o) = 101.008378 95.123522 > Cell angle : gamma (o) = 96.554313 94.086901 > Cell volume : (A**3) = 733.243207 748.676559 5365,5367c5365,5367 < Potential energy (eV) = -1535.608656 -1538.706581 < Total energy (eV) = -1534.458047 -1537.340145 < Temperature (K) = 254.328588 302.034652 --- > Potential energy (eV) = -1535.608661 -1538.706581 > Total energy (eV) = -1534.458052 -1537.340145 > Temperature (K) = 254.328592 302.034652 5369,5370c5369,5370 < Cell parameter : a (A) = 9.212651 9.152919 < Cell parameter : b (A) = 8.764580 9.124820 --- > Cell parameter : a (A) = 9.212650 9.152919 > Cell parameter : b (A) = 8.764581 9.124820 5372,5375c5372,5375 < Cell angle : alpha (o) = 85.772519 95.101204 < Cell angle : beta (o) = 101.260527 95.160272 < Cell angle : gamma (o) = 97.024050 94.104489 < Cell volume : (A**3) = 730.552394 748.568031 --- > Cell angle : alpha (o) = 85.772522 95.101204 > Cell angle : beta (o) = 101.260522 95.160271 > Cell angle : gamma (o) = 97.024054 94.104489 > Cell volume : (A**3) = 730.552420 748.568031 5379,5382c5379,5382 < Potential energy (eV) = -1536.428798 -1538.693023 < Total energy (eV) = -1535.323763 -1537.328142 < Temperature (K) = 244.255016 301.690726 < Pressure (GPa) = 0.221234 -0.009841 --- > Potential energy (eV) = -1536.428802 -1538.693023 > Total energy (eV) = -1535.323767 -1537.328143 > Temperature (K) = 244.255028 301.690725 > Pressure (GPa) = 0.221235 -0.009841 5384c5384 < Cell parameter : b (A) = 8.766130 9.122685 --- > Cell parameter : b (A) = 8.766131 9.122685 5386,5389c5386,5389 < Cell angle : alpha (o) = 85.569019 95.044464 < Cell angle : beta (o) = 101.453642 95.197732 < Cell angle : gamma (o) = 97.386026 94.124022 < Cell volume : (A**3) = 727.898900 748.445001 --- > Cell angle : alpha (o) = 85.569022 95.044465 > Cell angle : beta (o) = 101.453638 95.197731 > Cell angle : gamma (o) = 97.386030 94.124022 > Cell volume : (A**3) = 727.898928 748.445001 5393,5395c5393,5395 < Potential energy (eV) = -1537.290708 -1538.684725 < Total energy (eV) = -1536.219887 -1537.321585 < Temperature (K) = 236.692209 301.306119 --- > Potential energy (eV) = -1537.290711 -1538.684726 > Total energy (eV) = -1536.219891 -1537.321585 > Temperature (K) = 236.692220 301.306119 5397,5398c5397,5398 < Cell parameter : a (A) = 9.231682 9.153797 < Cell parameter : b (A) = 8.769856 9.120597 --- > Cell parameter : a (A) = 9.231681 9.153797 > Cell parameter : b (A) = 8.769857 9.120597 5400,5403c5400,5403 < Cell angle : alpha (o) = 85.496951 94.987970 < Cell angle : beta (o) = 101.575270 95.235469 < Cell angle : gamma (o) = 97.636647 94.144807 < Cell volume : (A**3) = 725.609830 748.309881 --- > Cell angle : alpha (o) = 85.496954 94.987971 > Cell angle : beta (o) = 101.575266 95.235468 > Cell angle : gamma (o) = 97.636650 94.144807 > Cell volume : (A**3) = 725.609859 748.309882 5407,5409c5407,5409 < Potential energy (eV) = -1538.097428 -1538.681270 < Total energy (eV) = -1537.041326 -1537.319936 < Temperature (K) = 233.439099 300.906901 --- > Potential energy (eV) = -1538.097431 -1538.681271 > Total energy (eV) = -1537.041328 -1537.319937 > Temperature (K) = 233.439120 300.906901 5414,5417c5414,5417 < Cell angle : alpha (o) = 85.538108 94.932383 < Cell angle : beta (o) = 101.616626 95.273005 < Cell angle : gamma (o) = 97.777883 94.166178 < Cell volume : (A**3) = 724.025845 748.167034 --- > Cell angle : alpha (o) = 85.538110 94.932383 > Cell angle : beta (o) = 101.616623 95.273004 > Cell angle : gamma (o) = 97.777887 94.166178 > Cell volume : (A**3) = 724.025877 748.167035 5420,5423c5420,5423 < Kinetic energy (eV) = 1.065848 1.359606 < Potential energy (eV) = -1538.763127 -1538.681749 < Total energy (eV) = -1537.697279 -1537.322143 < Temperature (K) = 235.593236 300.524950 --- > Kinetic energy (eV) = 1.065849 1.359606 > Potential energy (eV) = -1538.763130 -1538.681750 > Total energy (eV) = -1537.697281 -1537.322143 > Temperature (K) = 235.593260 300.524950 5428,5431c5428,5431 < Cell angle : alpha (o) = 85.675697 94.878250 < Cell angle : beta (o) = 101.574593 95.309857 < Cell angle : gamma (o) = 97.816516 94.187525 < Cell volume : (A**3) = 723.371054 748.022028 --- > Cell angle : alpha (o) = 85.675700 94.878251 > Cell angle : beta (o) = 101.574590 95.309856 > Cell angle : gamma (o) = 97.816520 94.187525 > Cell volume : (A**3) = 723.371088 748.022029 5434,5438c5434,5438 < Kinetic energy (eV) = 1.098605 1.358089 < Potential energy (eV) = -1539.215391 -1538.684852 < Total energy (eV) = -1538.116785 -1537.326763 < Temperature (K) = 242.833793 300.189536 < Pressure (GPa) = 0.441438 0.002496 --- > Kinetic energy (eV) = 1.098606 1.358089 > Potential energy (eV) = -1539.215393 -1538.684852 > Total energy (eV) = -1538.116787 -1537.326763 > Temperature (K) = 242.833807 300.189536 > Pressure (GPa) = 0.441437 0.002496 5442,5445c5442,5445 < Cell angle : alpha (o) = 85.896778 94.826032 < Cell angle : beta (o) = 101.452394 95.345569 < Cell angle : gamma (o) = 97.762999 94.208312 < Cell volume : (A**3) = 723.649283 747.880326 --- > Cell angle : alpha (o) = 85.896780 94.826033 > Cell angle : beta (o) = 101.452391 95.345568 > Cell angle : gamma (o) = 97.763002 94.208313 > Cell volume : (A**3) = 723.649319 747.880327 5449,5452c5449,5452 < Potential energy (eV) = -1539.405622 -1538.689018 < Total energy (eV) = -1538.254324 -1537.332124 < Temperature (K) = 254.480741 299.925324 < Pressure (GPa) = 0.148440 0.003337 --- > Potential energy (eV) = -1539.405623 -1538.689018 > Total energy (eV) = -1538.254326 -1537.332125 > Temperature (K) = 254.480729 299.925324 > Pressure (GPa) = 0.148439 0.003337 5456,5459c5456,5459 < Cell angle : alpha (o) = 86.192893 94.776130 < Cell angle : beta (o) = 101.258189 95.379746 < Cell angle : gamma (o) = 97.629596 94.228089 < Cell volume : (A**3) = 724.608078 747.745805 --- > Cell angle : alpha (o) = 86.192895 94.776130 > Cell angle : beta (o) = 101.258186 95.379745 > Cell angle : gamma (o) = 97.629600 94.228089 > Cell volume : (A**3) = 724.608114 747.745806 5463,5466c5463,5466 < Potential energy (eV) = -1539.338220 -1538.692749 < Total energy (eV) = -1538.100786 -1537.336542 < Temperature (K) = 273.520287 299.773571 < Pressure (GPa) = -0.162907 0.002376 --- > Potential energy (eV) = -1539.338222 -1538.692750 > Total energy (eV) = -1538.100787 -1537.336543 > Temperature (K) = 273.520244 299.773570 > Pressure (GPa) = -0.162908 0.002376 5470,5473c5470,5473 < Cell angle : alpha (o) = 86.559383 94.728907 < Cell angle : beta (o) = 101.001732 95.412057 < Cell angle : gamma (o) = 97.427721 94.246477 < Cell volume : (A**3) = 725.800332 747.619681 --- > Cell angle : alpha (o) = 86.559385 94.728908 > Cell angle : beta (o) = 101.001730 95.412055 > Cell angle : gamma (o) = 97.427724 94.246478 > Cell volume : (A**3) = 725.800368 747.619683 5477,5480c5477,5480 < Potential energy (eV) = -1539.108595 -1538.695125 < Total energy (eV) = -1537.703917 -1537.338641 < Temperature (K) = 310.487579 299.834794 < Pressure (GPa) = -0.330644 0.000470 --- > Potential energy (eV) = -1539.108596 -1538.695126 > Total energy (eV) = -1537.703918 -1537.338642 > Temperature (K) = 310.487551 299.834793 > Pressure (GPa) = -0.330645 0.000470 5484,5487c5484,5487 < Cell angle : alpha (o) = 86.994910 94.684713 < Cell angle : beta (o) = 100.690629 95.442220 < Cell angle : gamma (o) = 97.164846 94.263154 < Cell volume : (A**3) = 726.753416 747.500445 --- > Cell angle : alpha (o) = 86.994911 94.684714 > Cell angle : beta (o) = 100.690628 95.442219 > Cell angle : gamma (o) = 97.164849 94.263154 > Cell volume : (A**3) = 726.753449 747.500447 5490,5494c5490,5494 < Kinetic energy (eV) = 1.670360 1.358267 < Potential energy (eV) = -1538.902047 -1538.696301 < Total energy (eV) = -1537.231686 -1537.338034 < Temperature (K) = 369.213471 300.228991 < Pressure (GPa) = -0.199811 -0.000669 --- > Kinetic energy (eV) = 1.670361 1.358267 > Potential energy (eV) = -1538.902048 -1538.696301 > Total energy (eV) = -1537.231687 -1537.338034 > Temperature (K) = 369.213509 300.228990 > Pressure (GPa) = -0.199812 -0.000669 5498,5501c5498,5501 < Cell angle : alpha (o) = 87.502171 94.643903 < Cell angle : beta (o) = 100.328467 95.469983 < Cell angle : gamma (o) = 96.841800 94.277805 < Cell volume : (A**3) = 727.219825 747.385215 --- > Cell angle : alpha (o) = 87.502172 94.643904 > Cell angle : beta (o) = 100.328466 95.469981 > Cell angle : gamma (o) = 96.841802 94.277805 > Cell volume : (A**3) = 727.219856 747.385216 5505,5507c5505,5507 < Potential energy (eV) = -1538.877525 -1538.697325 < Total energy (eV) = -1537.047387 -1537.336392 < Temperature (K) = 404.530392 300.818264 --- > Potential energy (eV) = -1538.877526 -1538.697325 > Total energy (eV) = -1537.047388 -1537.336392 > Temperature (K) = 404.530471 300.818264 5510c5510 < Cell parameter : b (A) = 8.918950 9.108194 --- > Cell parameter : b (A) = 8.918951 9.108194 5512,5515c5512,5515 < Cell angle : alpha (o) = 88.088108 94.606864 < Cell angle : beta (o) = 99.916630 95.495105 < Cell angle : gamma (o) = 96.451856 94.290088 < Cell volume : (A**3) = 727.411122 747.272367 --- > Cell angle : alpha (o) = 88.088108 94.606865 > Cell angle : beta (o) = 99.916629 95.495104 > Cell angle : gamma (o) = 96.451858 94.290088 > Cell volume : (A**3) = 727.411149 747.272369 5519,5521c5519,5521 < Potential energy (eV) = -1539.013875 -1538.699103 < Total energy (eV) = -1537.350028 -1537.336468 < Temperature (K) = 367.773877 301.194419 --- > Potential energy (eV) = -1539.013877 -1538.699104 > Total energy (eV) = -1537.350029 -1537.336469 > Temperature (K) = 367.773875 301.194419 5526,5529c5526,5529 < Cell angle : alpha (o) = 88.760352 94.574019 < Cell angle : beta (o) = 99.458962 95.517374 < Cell angle : gamma (o) = 95.984433 94.299607 < Cell volume : (A**3) = 728.025993 747.164241 --- > Cell angle : alpha (o) = 88.760351 94.574020 > Cell angle : beta (o) = 99.458962 95.517373 > Cell angle : gamma (o) = 95.984434 94.299607 > Cell volume : (A**3) = 728.026017 747.164243 5532,5535c5532,5535 < Kinetic energy (eV) = 1.407746 1.362887 < Potential energy (eV) = -1539.193456 -1538.701865 < Total energy (eV) = -1537.785710 -1537.338978 < Temperature (K) = 311.165624 301.250124 --- > Kinetic energy (eV) = 1.407745 1.362887 > Potential energy (eV) = -1539.193457 -1538.701865 > Total energy (eV) = -1537.785712 -1537.338978 > Temperature (K) = 311.165551 301.250124 5540,5543c5540,5543 < Cell angle : alpha (o) = 89.521588 94.545793 < Cell angle : beta (o) = 98.964076 95.536629 < Cell angle : gamma (o) = 95.434247 94.305945 < Cell volume : (A**3) = 729.969022 747.068178 --- > Cell angle : alpha (o) = 89.521588 94.545794 > Cell angle : beta (o) = 98.964076 95.536628 > Cell angle : gamma (o) = 95.434248 94.305946 > Cell volume : (A**3) = 729.969042 747.068180 5546,5549c5546,5549 < Kinetic energy (eV) = 1.318163 1.362639 < Potential energy (eV) = -1539.376057 -1538.705610 < Total energy (eV) = -1538.057894 -1537.342972 < Temperature (K) = 291.364315 301.195203 --- > Kinetic energy (eV) = 1.318162 1.362639 > Potential energy (eV) = -1539.376058 -1538.705611 > Total energy (eV) = -1538.057896 -1537.342972 > Temperature (K) = 291.364259 301.195202 5554,5555c5554,5555 < Cell angle : alpha (o) = 90.366953 94.522577 < Cell angle : beta (o) = 98.441707 95.552768 --- > Cell angle : alpha (o) = 90.366952 94.522578 > Cell angle : beta (o) = 98.441708 95.552767 5557c5557 < Cell volume : (A**3) = 733.928750 746.995181 --- > Cell volume : (A**3) = 733.928766 746.995184 5561,5563c5561,5563 < Potential energy (eV) = -1539.561772 -1538.710341 < Total energy (eV) = -1538.185035 -1537.347624 < Temperature (K) = 304.311437 301.212420 --- > Potential energy (eV) = -1539.561774 -1538.710341 > Total energy (eV) = -1538.185037 -1537.347625 > Temperature (K) = 304.311431 301.212419 5565c5565 < Cell parameter : a (A) = 9.226613 9.160260 --- > Cell parameter : a (A) = 9.226613 9.160259 5568,5569c5568,5569 < Cell angle : alpha (o) = 91.284334 94.504686 < Cell angle : beta (o) = 97.897298 95.565722 --- > Cell angle : alpha (o) = 91.284333 94.504687 > Cell angle : beta (o) = 97.897299 95.565720 5571c5571 < Cell volume : (A**3) = 740.036020 746.956733 --- > Cell volume : (A**3) = 740.036034 746.956735 5575,5577c5575,5577 < Potential energy (eV) = -1539.708074 -1538.715823 < Total energy (eV) = -1538.259955 -1537.352637 < Temperature (K) = 320.089611 301.316141 --- > Potential energy (eV) = -1539.708076 -1538.715823 > Total energy (eV) = -1538.259957 -1537.352637 > Temperature (K) = 320.089633 301.316140 5582,5585c5582,5585 < Cell angle : alpha (o) = 92.255973 94.492331 < Cell angle : beta (o) = 97.329312 95.575412 < Cell angle : gamma (o) = 93.412461 94.302806 < Cell volume : (A**3) = 747.721084 746.960933 --- > Cell angle : alpha (o) = 92.255972 94.492332 > Cell angle : beta (o) = 97.329314 95.575411 > Cell angle : gamma (o) = 93.412459 94.302806 > Cell volume : (A**3) = 747.721095 746.960935 5589,5590c5589,5590 < Potential energy (eV) = -1539.753927 -1538.721495 < Total energy (eV) = -1538.300364 -1537.357816 --- > Potential energy (eV) = -1539.753929 -1538.721496 > Total energy (eV) = -1538.300366 -1537.357816 5596,5599c5596,5599 < Cell angle : alpha (o) = 93.261388 94.485604 < Cell angle : beta (o) = 96.730218 95.581722 < Cell angle : gamma (o) = 92.702686 94.294062 < Cell volume : (A**3) = 755.807670 747.009276 --- > Cell angle : alpha (o) = 93.261387 94.485605 > Cell angle : beta (o) = 96.730220 95.581721 > Cell angle : gamma (o) = 92.702684 94.294062 > Cell volume : (A**3) = 755.807679 747.009278 5603,5605c5603,5605 < Potential energy (eV) = -1539.674314 -1538.726674 < Total energy (eV) = -1538.250519 -1537.362667 < Temperature (K) = 314.713167 301.497520 --- > Potential energy (eV) = -1539.674316 -1538.726674 > Total energy (eV) = -1538.250521 -1537.362668 > Temperature (K) = 314.713145 301.497519 5610,5613c5610,5613 < Cell angle : alpha (o) = 94.281010 94.484492 < Cell angle : beta (o) = 96.090344 95.584486 < Cell angle : gamma (o) = 92.036225 94.281791 < Cell volume : (A**3) = 762.821926 747.095214 --- > Cell angle : alpha (o) = 94.281010 94.484493 > Cell angle : beta (o) = 96.090347 95.584485 > Cell angle : gamma (o) = 92.036223 94.281791 > Cell volume : (A**3) = 762.821932 747.095216 5617,5619c5617,5619 < Potential energy (eV) = -1539.486004 -1538.730778 < Total energy (eV) = -1538.078237 -1537.366535 < Temperature (K) = 311.170340 301.549806 --- > Potential energy (eV) = -1539.486006 -1538.730779 > Total energy (eV) = -1538.078239 -1537.366536 > Temperature (K) = 311.170335 301.549805 5623c5623 < Cell parameter : c (A) = 9.215014 9.135149 --- > Cell parameter : c (A) = 9.215013 9.135149 5625,5627c5625,5627 < Cell angle : beta (o) = 95.402353 95.583502 < Cell angle : gamma (o) = 91.456649 94.266520 < Cell volume : (A**3) = 767.429836 747.205131 --- > Cell angle : beta (o) = 95.402356 95.583501 > Cell angle : gamma (o) = 91.456647 94.266520 > Cell volume : (A**3) = 767.429840 747.205133 5631,5634c5631,5634 < Potential energy (eV) = -1539.220478 -1538.733411 < Total energy (eV) = -1537.807841 -1537.368908 < Temperature (K) = 312.246780 301.607316 < Pressure (GPa) = -1.833912 -0.006580 --- > Potential energy (eV) = -1539.220479 -1538.733412 > Total energy (eV) = -1537.807842 -1537.368909 > Temperature (K) = 312.246790 301.607316 > Pressure (GPa) = -1.833911 -0.006580 5638,5641c5638,5641 < Cell angle : alpha (o) = 96.303311 94.498649 < Cell angle : beta (o) = 94.663879 95.578558 < Cell angle : gamma (o) = 91.004562 94.248982 < Cell volume : (A**3) = 768.846211 747.321481 --- > Cell angle : alpha (o) = 96.303312 94.498650 > Cell angle : beta (o) = 94.663882 95.578557 > Cell angle : gamma (o) = 91.004560 94.248983 > Cell volume : (A**3) = 768.846214 747.321483 5645,5647c5645,5647 < Potential energy (eV) = -1538.893184 -1538.734265 < Total energy (eV) = -1537.472910 -1537.369464 < Temperature (K) = 313.934852 301.673239 --- > Potential energy (eV) = -1538.893186 -1538.734266 > Total energy (eV) = -1537.472911 -1537.369465 > Temperature (K) = 313.934877 301.673238 5652,5655c5652,5655 < Cell angle : alpha (o) = 97.285590 94.513553 < Cell angle : beta (o) = 93.877619 95.569462 < Cell angle : gamma (o) = 90.710067 94.230058 < Cell volume : (A**3) = 767.053486 747.426999 --- > Cell angle : alpha (o) = 97.285591 94.513554 > Cell angle : beta (o) = 93.877622 95.569461 > Cell angle : gamma (o) = 90.710065 94.230058 > Cell volume : (A**3) = 767.053488 747.427002 5659,5662c5659,5662 < Potential energy (eV) = -1538.497993 -1538.733009 < Total energy (eV) = -1537.079374 -1537.367921 < Temperature (K) = 313.568967 301.736514 < Pressure (GPa) = -0.797161 -0.018510 --- > Potential energy (eV) = -1538.497994 -1538.733009 > Total energy (eV) = -1537.079375 -1537.367922 > Temperature (K) = 313.568997 301.736514 > Pressure (GPa) = -0.797160 -0.018510 5666,5669c5666,5669 < Cell angle : alpha (o) = 98.237961 94.533364 < Cell angle : beta (o) = 93.049906 95.556060 < Cell angle : gamma (o) = 90.587645 94.210683 < Cell volume : (A**3) = 762.753620 747.508524 --- > Cell angle : alpha (o) = 98.237962 94.533364 > Cell angle : beta (o) = 93.049909 95.556059 > Cell angle : gamma (o) = 90.587643 94.210684 > Cell volume : (A**3) = 762.753623 747.508526 5673,5675c5673,5675 < Potential energy (eV) = -1538.032044 -1538.729300 < Total energy (eV) = -1536.619685 -1537.363962 < Temperature (K) = 312.185453 301.791799 --- > Potential energy (eV) = -1538.032045 -1538.729300 > Total energy (eV) = -1536.619686 -1537.363963 > Temperature (K) = 312.185478 301.791799 5680,5683c5680,5683 < Cell angle : alpha (o) = 99.152104 94.557801 < Cell angle : beta (o) = 92.189254 95.538246 < Cell angle : gamma (o) = 90.635144 94.191765 < Cell volume : (A**3) = 757.094735 747.559245 --- > Cell angle : alpha (o) = 99.152105 94.557802 > Cell angle : beta (o) = 92.189257 95.538245 > Cell angle : gamma (o) = 90.635142 94.191765 > Cell volume : (A**3) = 757.094739 747.559247 5687,5689c5687,5689 < Potential energy (eV) = -1537.517345 -1538.722921 < Total energy (eV) = -1536.108128 -1537.357353 < Temperature (K) = 311.490757 301.842847 --- > Potential energy (eV) = -1537.517346 -1538.722922 > Total energy (eV) = -1536.108129 -1537.357353 > Temperature (K) = 311.490786 301.842847 5692c5692 < Cell parameter : b (A) = 9.192096 9.107296 --- > Cell parameter : b (A) = 9.192097 9.107296 5694,5697c5694,5697 < Cell angle : alpha (o) = 100.019075 94.586545 < Cell angle : beta (o) = 91.305883 95.515970 < Cell angle : gamma (o) = 90.836462 94.174106 < Cell volume : (A**3) = 751.293603 747.578899 --- > Cell angle : alpha (o) = 100.019077 94.586546 > Cell angle : beta (o) = 91.305886 95.515969 > Cell angle : gamma (o) = 90.836460 94.174106 > Cell volume : (A**3) = 751.293608 747.578902 5701,5704c5701,5704 < Potential energy (eV) = -1536.994333 -1538.713871 < Total energy (eV) = -1535.587631 -1537.348087 < Temperature (K) = 310.934832 301.890449 < Pressure (GPa) = 0.745361 -0.012758 --- > Potential energy (eV) = -1536.994333 -1538.713872 > Total energy (eV) = -1535.587631 -1537.348088 > Temperature (K) = 310.934866 301.890449 > Pressure (GPa) = 0.745360 -0.012758 5706c5706 < Cell parameter : b (A) = 9.199542 9.107779 --- > Cell parameter : b (A) = 9.199543 9.107779 5708,5711c5708,5711 < Cell angle : alpha (o) = 100.830301 94.619235 < Cell angle : beta (o) = 90.412173 95.489249 < Cell angle : gamma (o) = 91.166148 94.158357 < Cell volume : (A**3) = 746.287337 747.572137 --- > Cell angle : alpha (o) = 100.830303 94.619235 > Cell angle : beta (o) = 90.412176 95.489248 > Cell angle : gamma (o) = 91.166147 94.158357 > Cell volume : (A**3) = 746.287343 747.572140 5715,5717c5715,5717 < Potential energy (eV) = -1536.501480 -1538.702348 < Total energy (eV) = -1535.105085 -1537.336405 < Temperature (K) = 308.656801 301.925690 --- > Potential energy (eV) = -1536.501479 -1538.702349 > Total energy (eV) = -1535.105083 -1537.336405 > Temperature (K) = 308.656836 301.925690 5722,5725c5722,5725 < Cell angle : alpha (o) = 101.578522 94.655481 < Cell angle : beta (o) = 89.523358 95.458177 < Cell angle : gamma (o) = 91.593951 94.145001 < Cell volume : (A**3) = 742.514049 747.545793 --- > Cell angle : alpha (o) = 101.578524 94.655482 > Cell angle : beta (o) = 89.523361 95.458176 > Cell angle : gamma (o) = 91.593950 94.145001 > Cell volume : (A**3) = 742.514055 747.545795 5729,5732c5729,5732 < Potential energy (eV) = -1536.067784 -1538.688697 < Total energy (eV) = -1534.692897 -1537.322708 < Temperature (K) = 303.902566 301.935933 < Pressure (GPa) = 0.370392 -0.007222 --- > Potential energy (eV) = -1536.067782 -1538.688698 > Total energy (eV) = -1534.692895 -1537.322708 > Temperature (K) = 303.902607 301.935933 > Pressure (GPa) = 0.370391 -0.007222 5736,5739c5736,5739 < Cell angle : alpha (o) = 102.257867 94.694872 < Cell angle : beta (o) = 88.657672 95.422941 < Cell angle : gamma (o) = 92.088089 94.134343 < Cell volume : (A**3) = 739.869120 747.506017 --- > Cell angle : alpha (o) = 102.257869 94.694872 > Cell angle : beta (o) = 88.657675 95.422940 > Cell angle : gamma (o) = 92.088088 94.134343 > Cell volume : (A**3) = 739.869124 747.506020 5743,5746c5743,5746 < Potential energy (eV) = -1535.722952 -1538.673410 < Total energy (eV) = -1534.377321 -1537.307525 < Temperature (K) = 297.435845 301.912737 < Pressure (GPa) = -0.072556 -0.007578 --- > Potential energy (eV) = -1535.722949 -1538.673411 > Total energy (eV) = -1534.377318 -1537.307526 > Temperature (K) = 297.435888 301.912737 > Pressure (GPa) = -0.072557 -0.007578 5750,5751c5750,5751 < Cell angle : alpha (o) = 102.863045 94.736976 < Cell angle : beta (o) = 87.835548 95.383831 --- > Cell angle : alpha (o) = 102.863047 94.736976 > Cell angle : beta (o) = 87.835550 95.383830 5753c5753 < Cell volume : (A**3) = 737.828131 747.456131 --- > Cell volume : (A**3) = 737.828133 747.456134 5757,5759c5757,5759 < Potential energy (eV) = -1535.506895 -1538.657172 < Total energy (eV) = -1534.194301 -1537.291560 < Temperature (K) = 290.133429 301.852330 --- > Potential energy (eV) = -1535.506891 -1538.657172 > Total energy (eV) = -1534.194297 -1537.291561 > Temperature (K) = 290.133469 301.852331 5764,5767c5764,5767 < Cell angle : alpha (o) = 103.388273 94.781341 < Cell angle : beta (o) = 87.077918 95.341236 < Cell angle : gamma (o) = 93.151618 94.121523 < Cell volume : (A**3) = 735.681599 747.395749 --- > Cell angle : alpha (o) = 103.388275 94.781342 > Cell angle : beta (o) = 87.077919 95.341235 > Cell angle : gamma (o) = 93.151617 94.121524 > Cell volume : (A**3) = 735.681596 747.395752 5771,5773c5771,5773 < Potential energy (eV) = -1535.462851 -1538.640874 < Total energy (eV) = -1534.186716 -1537.275719 < Temperature (K) = 282.074601 301.751423 --- > Potential energy (eV) = -1535.462847 -1538.640875 > Total energy (eV) = -1534.186712 -1537.275720 > Temperature (K) = 282.074637 301.751424 5778,5781c5778,5781 < Cell angle : alpha (o) = 103.826634 94.827491 < Cell angle : beta (o) = 86.404086 95.295638 < Cell angle : gamma (o) = 93.664735 94.119193 < Cell volume : (A**3) = 732.801727 747.321290 --- > Cell angle : alpha (o) = 103.826636 94.827491 > Cell angle : beta (o) = 86.404088 95.295638 > Cell angle : gamma (o) = 93.664734 94.119193 > Cell volume : (A**3) = 732.801721 747.321292 5785,5787c5785,5787 < Potential energy (eV) = -1535.617670 -1538.625528 < Total energy (eV) = -1534.382832 -1537.261034 < Temperature (K) = 272.946356 301.605204 --- > Potential energy (eV) = -1535.617665 -1538.625528 > Total energy (eV) = -1534.382827 -1537.261035 > Temperature (K) = 272.946383 301.605206 5792,5795c5792,5795 < Cell angle : alpha (o) = 104.170283 94.874916 < Cell angle : beta (o) = 85.829761 95.247588 < Cell angle : gamma (o) = 94.134481 94.119270 < Cell volume : (A**3) = 728.859579 747.227576 --- > Cell angle : alpha (o) = 104.170285 94.874917 > Cell angle : beta (o) = 85.829762 95.247587 > Cell angle : gamma (o) = 94.134480 94.119271 > Cell volume : (A**3) = 728.859568 747.227578 5799,5801c5799,5801 < Potential energy (eV) = -1535.964507 -1538.612088 < Total energy (eV) = -1534.775261 -1537.248480 < Temperature (K) = 262.868702 301.409566 --- > Potential energy (eV) = -1535.964501 -1538.612089 > Total energy (eV) = -1534.775256 -1537.248480 > Temperature (K) = 262.868724 301.409567 5805,5807c5805,5807 < Cell parameter : c (A) = 9.206417 9.143456 < Cell angle : alpha (o) = 104.411444 94.923080 < Cell angle : beta (o) = 85.365720 95.197680 --- > Cell parameter : c (A) = 9.206416 9.143456 > Cell angle : alpha (o) = 104.411446 94.923081 > Cell angle : beta (o) = 85.365720 95.197679 5809c5809 < Cell volume : (A**3) = 723.931217 747.109917 --- > Cell volume : (A**3) = 723.931203 747.109919 5813,5818c5813,5818 < Potential energy (eV) = -1536.459384 -1538.601271 < Total energy (eV) = -1535.315764 -1537.238768 < Temperature (K) = 252.783733 301.165215 < Pressure (GPa) = 0.066814 -0.018424 < Cell parameter : a (A) = 8.768618 9.143453 < Cell parameter : b (A) = 9.279255 9.114057 --- > Potential energy (eV) = -1536.459379 -1538.601271 > Total energy (eV) = -1535.315759 -1537.238768 > Temperature (K) = 252.783747 301.165216 > Pressure (GPa) = 0.066815 -0.018424 > Cell parameter : a (A) = 8.768617 9.143453 > Cell parameter : b (A) = 9.279256 9.114057 5820,5823c5820,5823 < Cell angle : alpha (o) = 104.543907 94.971426 < Cell angle : beta (o) = 85.017452 95.146523 < Cell angle : gamma (o) = 94.886230 94.125263 < Cell volume : (A**3) = 718.468671 746.965991 --- > Cell angle : alpha (o) = 104.543909 94.971427 > Cell angle : beta (o) = 85.017452 95.146522 > Cell angle : gamma (o) = 94.886229 94.125263 > Cell volume : (A**3) = 718.468653 746.965994 5827,5829c5827,5829 < Potential energy (eV) = -1537.031581 -1538.593422 < Total energy (eV) = -1535.926047 -1537.232204 < Temperature (K) = 244.365343 300.881215 --- > Potential energy (eV) = -1537.031577 -1538.593423 > Total energy (eV) = -1535.926042 -1537.232205 > Temperature (K) = 244.365346 300.881217 5834,5837c5834,5837 < Cell angle : alpha (o) = 104.564610 95.019392 < Cell angle : beta (o) = 84.785889 95.094720 < Cell angle : gamma (o) = 95.156509 94.130419 < Cell volume : (A**3) = 713.154851 746.796936 --- > Cell angle : alpha (o) = 104.564612 95.019393 > Cell angle : beta (o) = 84.785888 95.094719 > Cell angle : gamma (o) = 95.156508 94.130419 > Cell volume : (A**3) = 713.154832 746.796938 5839c5839 < Average number of iterations to optimise shell positions : 7.85 --- > Average number of iterations to optimise shell positions : 7.81 5849,5858c5849,5858 < Calculation of reciprocal space energy and derivatives 11.7390 < Calculation of real space energy and derivatives 345.0974 < Calculation of three-body energy and derivatives 0.4126 < Calculation of matrix inversion 0.2824 < Symmetry generation of equivalent positions 0.0030 < Molecular dynamics - update of geometry 0.8360 < Molecular dynamics - predictor 0.0048 < Molecular dynamics - corrector 0.0367 < Molecular dynamics - velocity correction 0.0158 < Global summation overhead 0.0613 --- > Calculation of reciprocal space energy and derivatives 21.6653 > Calculation of real space energy and derivatives 584.3610 > Calculation of three-body energy and derivatives 0.5833 > Calculation of matrix inversion 0.0288 > Symmetry generation of equivalent positions 0.0013 > Molecular dynamics - update of geometry 0.3037 > Molecular dynamics - predictor 0.0023 > Molecular dynamics - corrector 0.0568 > Molecular dynamics - velocity correction 0.0181 > Global summation overhead 0.0838 5860c5860 < Total CPU time 358.7603 --- > Total CPU time 607.8591 5867c5867 < Job Finished at 15:29.21 21st December 2016 --- > Job Finished at 13:15.15 8th October 2013 example21.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 19c19 < Job Started at 15:29.21 21st December 2016 --- > Job Started at 09:27.05 29th July 2013 23c23 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 162c162 < Cycle: 0 Energy: -149.462533 Gnorm: 0.000000 CPU: 0.008 --- > Cycle: 0 Energy: -149.462533 Gnorm: 0.000000 CPU: 0.005 212,216c212,216 < 2 Mg c -0.000000 0.000000 0.000000 0.000000 < 3 Mg c 0.000000 -0.000000 0.000000 0.000000 < 4 Mg c 0.000000 0.000000 -0.000000 0.000000 < 5 O c -0.000000 0.000000 0.000000 0.000000 < 6 O c -0.000000 -0.000000 -0.000000 0.000000 --- > 2 Mg c -0.000000 0.000000 -0.000000 0.000000 > 3 Mg c -0.000000 0.000000 -0.000000 0.000000 > 4 Mg c -0.000000 0.000000 0.000000 0.000000 > 5 O c -0.000000 -0.000000 -0.000000 0.000000 > 6 O c -0.000000 0.000000 -0.000000 0.000000 218,219c218,219 < 8 O c 0.000000 -0.000000 0.000000 0.000000 < 9 O s 0.000000 0.000000 0.000000 0.000000 --- > 8 O c 0.000000 0.000000 0.000000 0.000000 > 9 O s 0.000000 0.000000 -0.000000 0.000000 221,222c221,222 < 11 O s 0.000000 0.000000 -0.000000 0.000000 < 12 O s -0.000000 -0.000000 -0.000000 0.000000 --- > 11 O s 0.000000 -0.000000 0.000000 0.000000 > 12 O s 0.000000 -0.000000 -0.000000 0.000000 228c228 < Time to end of optimisation = 0.0093 seconds --- > Time to end of optimisation = 0.0069 seconds 231c231 < Peak dynamic memory used = 0.52 MB --- > Peak dynamic memory used = 0.51 MB 239,240c239,240 < Calculation of reciprocal space energy and derivatives 0.0006 < Calculation of real space energy and derivatives 0.0026 --- > Calculation of reciprocal space energy and derivatives 0.0008 > Calculation of real space energy and derivatives 0.0027 242c242 < Total CPU time 0.0093 --- > Total CPU time 0.0069 246c246 < Job Finished at 15:29.21 21st December 2016 --- > Job Finished at 09:27.05 29th July 2013 example22.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 21c21 < Job Started at 15:29.21 21st December 2016 --- > Job Started at 09:27.05 29th July 2013 25c25 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 495c495 < Cycle: 0 Sum sqs: 1333599.933571 Gnorm: 123564.333686 CPU: 0.082 --- > Cycle: 0 Sum sqs: 1333599.933571 Gnorm: 123564.333687 CPU: 0.073 497,516c497,516 < Cycle: 1 Sum sqs: 152463.689513 Gnorm:4747904.341205 CPU: 0.216 < Cycle: 2 Sum sqs: 495.750738 Gnorm: 7489.129724 CPU: 0.293 < Cycle: 3 Sum sqs: 416.050276 Gnorm: 60621.156467 CPU: 0.388 < Cycle: 4 Sum sqs: 357.409736 Gnorm: 72468.333171 CPU: 0.475 < Cycle: 5 Sum sqs: 291.123053 Gnorm: 10492.110420 CPU: 0.553 < Cycle: 6 Sum sqs: 266.355826 Gnorm: 1167.226408 CPU: 0.682 < Cycle: 7 Sum sqs: 236.771207 Gnorm: 31215.534334 CPU: 0.786 < Cycle: 8 Sum sqs: 223.894987 Gnorm: 44132.881496 CPU: 0.872 < Cycle: 9 Sum sqs: 119.917068 Gnorm: 17907.671364 CPU: 0.993 < Cycle: 10 Sum sqs: 115.870876 Gnorm: 4400.110036 CPU: 1.070 < Cycle: 11 Sum sqs: 95.884131 Gnorm: 14062.285349 CPU: 1.200 < Cycle: 12 Sum sqs: 87.851585 Gnorm: 21443.036076 CPU: 1.269 < Cycle: 13 Sum sqs: 68.383783 Gnorm: 3455.673327 CPU: 1.346 < Cycle: 14 Sum sqs: 58.824075 Gnorm: 4142.046219 CPU: 1.476 < Cycle: 15 Sum sqs: 55.807721 Gnorm: 11712.034304 CPU: 1.545 < Cycle: 16 Sum sqs: 49.463441 Gnorm: 294.023208 CPU: 1.631 < Cycle: 17 Sum sqs: 47.212607 Gnorm: 267.230001 CPU: 1.735 < Cycle: 18 Sum sqs: 41.430619 Gnorm: 3721.938441 CPU: 1.856 < Cycle: 19 Sum sqs: 39.360788 Gnorm: 8742.977422 CPU: 1.925 < Cycle: 20 Sum sqs: 35.204240 Gnorm: 442.404437 CPU: 2.003 --- > Cycle: 1 Sum sqs: 152463.689513 Gnorm:4747904.341205 CPU: 0.258 > Cycle: 2 Sum sqs: 495.750738 Gnorm: 7489.129725 CPU: 0.372 > Cycle: 3 Sum sqs: 416.050276 Gnorm: 60621.156471 CPU: 0.509 > Cycle: 4 Sum sqs: 357.409736 Gnorm: 72468.333181 CPU: 0.632 > Cycle: 5 Sum sqs: 291.123053 Gnorm: 10492.110426 CPU: 0.749 > Cycle: 6 Sum sqs: 266.355826 Gnorm: 1167.226425 CPU: 0.949 > Cycle: 7 Sum sqs: 236.771207 Gnorm: 31215.534364 CPU: 1.098 > Cycle: 8 Sum sqs: 223.894987 Gnorm: 44132.881518 CPU: 1.221 > Cycle: 9 Sum sqs: 119.917068 Gnorm: 17907.670926 CPU: 1.394 > Cycle: 10 Sum sqs: 115.870876 Gnorm: 4400.109973 CPU: 1.507 > Cycle: 11 Sum sqs: 95.884131 Gnorm: 14062.285218 CPU: 1.692 > Cycle: 12 Sum sqs: 87.851585 Gnorm: 21443.036011 CPU: 1.790 > Cycle: 13 Sum sqs: 68.383783 Gnorm: 3455.673535 CPU: 1.902 > Cycle: 14 Sum sqs: 58.824075 Gnorm: 4142.046459 CPU: 2.087 > Cycle: 15 Sum sqs: 55.807721 Gnorm: 11712.034016 CPU: 2.186 > Cycle: 16 Sum sqs: 49.463440 Gnorm: 294.024350 CPU: 2.309 > Cycle: 17 Sum sqs: 47.212607 Gnorm: 267.228856 CPU: 2.458 > Cycle: 18 Sum sqs: 41.430620 Gnorm: 3721.935043 CPU: 2.631 > Cycle: 19 Sum sqs: 39.360789 Gnorm: 8742.978969 CPU: 2.730 > Cycle: 20 Sum sqs: 35.204248 Gnorm: 442.414365 CPU: 2.844 518,537c518,537 < Cycle: 21 Sum sqs: 35.159168 Gnorm: 418.569210 CPU: 2.124 < Cycle: 22 Sum sqs: 32.855308 Gnorm: 74.881560 CPU: 2.227 < Cycle: 23 Sum sqs: 29.627296 Gnorm: 2167.581301 CPU: 2.322 < Cycle: 24 Sum sqs: 28.351569 Gnorm: 6261.411938 CPU: 2.391 < Cycle: 25 Sum sqs: 26.332726 Gnorm: 1408.776595 CPU: 2.469 < Cycle: 26 Sum sqs: 22.866680 Gnorm: 2430.073349 CPU: 2.555 < Cycle: 27 Sum sqs: 21.637864 Gnorm: 4167.482176 CPU: 2.624 < Cycle: 28 Sum sqs: 19.212304 Gnorm: 505.306098 CPU: 2.702 < Cycle: 29 Sum sqs: 18.282036 Gnorm: 359.972259 CPU: 2.797 < Cycle: 30 Sum sqs: 17.646375 Gnorm: 1591.850605 CPU: 2.884 < Cycle: 31 Sum sqs: 17.057016 Gnorm: 2042.833210 CPU: 2.962 < Cycle: 32 Sum sqs: 16.139547 Gnorm: 367.999001 CPU: 3.031 < Cycle: 33 Sum sqs: 15.761678 Gnorm: 294.738783 CPU: 3.117 < Cycle: 34 Sum sqs: 15.639569 Gnorm: 946.200018 CPU: 3.187 < Cycle: 35 Sum sqs: 15.460701 Gnorm: 3.707149 CPU: 3.264 < Cycle: 36 Sum sqs: 15.304680 Gnorm: 231.836859 CPU: 3.351 < Cycle: 37 Sum sqs: 15.253787 Gnorm: 459.742038 CPU: 3.420 < Cycle: 38 Sum sqs: 15.196989 Gnorm: 31.323378 CPU: 3.499 < Cycle: 39 Sum sqs: 15.178262 Gnorm: 91.956125 CPU: 3.584 < Cycle: 40 Sum sqs: 15.174735 Gnorm: 7.581046 CPU: 3.662 --- > Cycle: 21 Sum sqs: 35.159181 Gnorm: 418.515316 CPU: 3.022 > Cycle: 22 Sum sqs: 32.855137 Gnorm: 75.009172 CPU: 3.171 > Cycle: 23 Sum sqs: 29.626942 Gnorm: 2168.116620 CPU: 3.306 > Cycle: 24 Sum sqs: 28.351152 Gnorm: 6260.724602 CPU: 3.405 > Cycle: 25 Sum sqs: 26.331876 Gnorm: 1407.385303 CPU: 3.520 > Cycle: 26 Sum sqs: 22.867807 Gnorm: 2427.975293 CPU: 3.645 > Cycle: 27 Sum sqs: 21.640349 Gnorm: 4167.512880 CPU: 3.744 > Cycle: 28 Sum sqs: 19.214907 Gnorm: 505.498462 CPU: 3.856 > Cycle: 29 Sum sqs: 18.284403 Gnorm: 359.627300 CPU: 3.992 > Cycle: 30 Sum sqs: 17.648136 Gnorm: 1592.105467 CPU: 4.116 > Cycle: 31 Sum sqs: 17.059174 Gnorm: 2043.747150 CPU: 4.226 > Cycle: 32 Sum sqs: 16.140327 Gnorm: 368.020762 CPU: 4.325 > Cycle: 33 Sum sqs: 15.762003 Gnorm: 296.194526 CPU: 4.449 > Cycle: 34 Sum sqs: 15.639990 Gnorm: 945.998675 CPU: 4.549 > Cycle: 35 Sum sqs: 15.460157 Gnorm: 5.095834 CPU: 4.674 > Cycle: 36 Sum sqs: 15.302335 Gnorm: 239.884405 CPU: 4.798 > Cycle: 37 Sum sqs: 15.251752 Gnorm: 455.160913 CPU: 4.899 > Cycle: 38 Sum sqs: 15.195325 Gnorm: 33.023183 CPU: 5.017 > Cycle: 39 Sum sqs: 15.177940 Gnorm: 88.160520 CPU: 5.130 > Cycle: 40 Sum sqs: 15.174730 Gnorm: 6.974378 CPU: 5.243 539c539 < Cycle: 41 Sum sqs: 15.174719 Gnorm: 0.323940 CPU: 3.775 --- > Cycle: 41 Sum sqs: 15.174716 Gnorm: 0.312095 CPU: 5.405 545c545 < Final sum of squares = 15.174719 --- > Final sum of squares = 15.174716 547c547 < Final gradient norm = 0.323940 --- > Final gradient norm = 0.312095 555,556c555,556 < 1 1.000000 55.497959 Energy shift 0 < 2 1.230000 1.411917 Morse r0 --- > 1 1.000000 55.498286 Energy shift 0 > 2 1.230000 1.411909 Morse r0 565,566c565,566 < 1 -0.004334 Energy shift 0 < 2 0.323911 Morse r0 --- > 1 -0.004098 Energy shift 0 > 2 0.312069 Morse r0 575,578c575,578 < 1 Energy -3.35792 -3.12939 5.22267 6.806 < 2 Energy -3.08580 -2.92870 2.46814 5.091 < 3 Energy -3.11301 -3.32123 4.33545 -6.689 < 4 Energy -2.54157 -2.71901 3.14846 -6.981 --- > 1 Energy -3.35792 -3.12938 5.22298 6.806 > 2 Energy -3.08580 -2.92870 2.46796 5.091 > 3 Energy -3.11301 -3.32121 4.33466 -6.688 > 4 Energy -2.54157 -2.71903 3.14912 -6.982 586c586 < 1 Energy -3.35792 -60.77898 -3.12939 --- > 1 Energy -3.35792 -60.77898 -3.12938 588,589c588,589 < 3 Energy -3.11301 -60.79826 -3.32123 < 4 Energy -2.54157 -60.72724 -2.71901 --- > 3 Energy -3.11301 -60.79826 -3.32121 > 4 Energy -2.54157 -60.72724 -2.71903 626,629c626,629 < 1 55.4980 1.000 < 2 55.4980 1.000 < 3 55.4980 1.000 < 4 55.4980 1.000 --- > 1 55.4983 1.000 > 2 55.4983 1.000 > 3 55.4983 1.000 > 4 55.4983 1.000 666c666 < Total time to end of fitting = 3.7847 seconds --- > Total time to end of fitting = 5.4186 seconds 676c676 < Interatomic potentials = -55.53653289 eV --- > Interatomic potentials = -55.53685262 eV 685c685 < Energy shift = 55.49795941 eV --- > Energy shift = 55.49828583 eV 687c687 < Total lattice energy = -3.12938642 eV --- > Total lattice energy = -3.12937974 eV 689c689 < Total lattice energy = -301.9380 kJ/(mole unit cells) --- > Total lattice energy = -301.9373 kJ/(mole unit cells) 700c700 < Interatomic potentials = -55.34228529 eV --- > Interatomic potentials = -55.34261750 eV 709c709 < Energy shift = 55.49795941 eV --- > Energy shift = 55.49828583 eV 711c711 < Total lattice energy = -2.92869850 eV --- > Total lattice energy = -2.92870430 eV 713c713 < Total lattice energy = -282.5746 kJ/(mole unit cells) --- > Total lattice energy = -282.5752 kJ/(mole unit cells) 724c724 < Interatomic potentials = -55.72298346 eV --- > Interatomic potentials = -55.72329102 eV 733c733 < Energy shift = 55.49795941 eV --- > Energy shift = 55.49828583 eV 735c735 < Total lattice energy = -3.32123065 eV --- > Total lattice energy = -3.32121179 eV 737c737 < Total lattice energy = -320.4480 kJ/(mole unit cells) --- > Total lattice energy = -320.4462 kJ/(mole unit cells) 748c748 < Interatomic potentials = -55.14006971 eV --- > Interatomic potentials = -55.14041469 eV 757c757 < Energy shift = 55.49795941 eV --- > Energy shift = 55.49828583 eV 759c759 < Total lattice energy = -2.71900746 eV --- > Total lattice energy = -2.71902603 eV 761c761 < Total lattice energy = -262.3427 kJ/(mole unit cells) --- > Total lattice energy = -262.3444 kJ/(mole unit cells) 764c764 < Peak dynamic memory used = 0.55 MB --- > Peak dynamic memory used = 0.54 MB 772,779c772,780 < Calculation of reciprocal space energy and derivatives 0.0037 < Calculation of reciprocal space energy using symmetry 0.3261 < Calculation of real space energy using symmetry 3.0742 < Calculation of three-body energy and derivatives 0.0555 < Calculation of four-body energy and derivatives 0.1185 < Calculation of molecules and connectivity 0.0985 < Sum of squares for fitting 0.1334 < Symmetry generation of equivalent positions 0.0426 --- > Calculation of reciprocal space energy and derivatives 0.0059 > Calculation of reciprocal space energy using symmetry 1.0564 > Calculation of real space energy using symmetry 3.9067 > Calculation of three-body energy and derivatives 0.0701 > Calculation of four-body energy and derivatives 0.1507 > Calculation of molecules and connectivity 0.1222 > Sum of squares for fitting 0.1707 > Symmetry generation of equivalent positions 0.0480 > Global summation overhead 0.0023 781c782 < Total CPU time 3.7943 --- > Total CPU time 5.4329 788c789 < Job Finished at 15:29.25 21st December 2016 --- > Job Finished at 09:27.10 29th July 2013 example23.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 14c14 < Job Started at 15:29.25 21st December 2016 --- > Job Started at 09:27.10 29th July 2013 18c18 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 143c143 < Calculation of real space energy and derivatives 0.0010 --- > Calculation of real space energy and derivatives 0.0005 145c145 < Total CPU time 0.0043 --- > Total CPU time 0.0032 149c149 < Job Finished at 15:29.25 21st December 2016 --- > Job Finished at 09:27.10 29th July 2013 example24.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 23c23 < Job Started at 15:29.25 21st December 2016 --- > Job Started at 17:17.17 29th July 2013 27c27 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 190,197c190,197 < Thus pmuta has also changed becoming 1.666666666666667E-002 < Cycle: 1 Cost fn : Min 45.490000 Max 175.805186 CPU: 0.021 < Cycle: 2 Cost fn : Min 45.490000 Max 111.859905 CPU: 0.027 < Cycle: 3 Cost fn : Min 45.490000 Max 311.770552 CPU: 0.033 < Cycle: 4 Cost fn : Min 45.490000 Max 121.696206 CPU: 0.039 < Cycle: 5 Cost fn : Min 41.606838 Max 568.926143 CPU: 0.045 < Cycle: 6 Cost fn : Min 39.522863 Max 82.448461 CPU: 0.051 < Cycle: 7 Cost fn : Min 38.862953 Max 135.811671 CPU: 0.058 --- > Thus pmuta has also changed becoming 1.66666666666666664E-002 > Cycle: 1 Cost fn : Min 45.490000 Max 175.805186 CPU: 0.024 > Cycle: 2 Cost fn : Min 45.490000 Max 111.859905 CPU: 0.032 > Cycle: 3 Cost fn : Min 45.490000 Max 311.770552 CPU: 0.040 > Cycle: 4 Cost fn : Min 45.490000 Max 121.696206 CPU: 0.048 > Cycle: 5 Cost fn : Min 41.606838 Max 568.926143 CPU: 0.055 > Cycle: 6 Cost fn : Min 39.522863 Max 82.448461 CPU: 0.063 > Cycle: 7 Cost fn : Min 38.862953 Max 135.811671 CPU: 0.071 200,208c200,208 < Thus pmuta has also changed becoming 1.333333333333333E-002 < Cycle: 8 Cost fn : Min 37.053700 Max 2900.415065 CPU: 0.064 < Cycle: 9 Cost fn : Min 37.053700 Max 231.303744 CPU: 0.070 < Cycle: 10 Cost fn : Min 31.704732 Max 7195.847668 CPU: 0.076 < Cycle: 11 Cost fn : Min 31.083620 Max 1413.006157 CPU: 0.082 < Cycle: 12 Cost fn : Min 29.976146 Max 134.409109 CPU: 0.089 < Cycle: 13 Cost fn : Min 29.976146 Max 92.961881 CPU: 0.095 < Cycle: 14 Cost fn : Min 29.976146 Max 6856.125057 CPU: 0.101 < Cycle: 15 Cost fn : Min 29.976146 Max 3088.656439 CPU: 0.107 --- > Thus pmuta has also changed becoming 1.33333333333333342E-002 > Cycle: 8 Cost fn : Min 37.053700 Max 2900.415065 CPU: 0.079 > Cycle: 9 Cost fn : Min 37.053700 Max 231.303744 CPU: 0.086 > Cycle: 10 Cost fn : Min 31.704732 Max 7195.847668 CPU: 0.095 > Cycle: 11 Cost fn : Min 31.083620 Max 1413.006157 CPU: 0.103 > Cycle: 12 Cost fn : Min 29.976146 Max 134.409109 CPU: 0.111 > Cycle: 13 Cost fn : Min 29.976146 Max 92.961881 CPU: 0.119 > Cycle: 14 Cost fn : Min 29.976146 Max 6856.125057 CPU: 0.127 > Cycle: 15 Cost fn : Min 29.976146 Max 3088.656439 CPU: 0.134 211,219c211,219 < Thus pmuta has also changed becoming 1.111111111111111E-002 < Cycle: 16 Cost fn : Min 29.976146 Max 1289.893371 CPU: 0.113 < Cycle: 17 Cost fn : Min 26.815241 Max 257.246333 CPU: 0.120 < Cycle: 18 Cost fn : Min 26.815241 Max 113.375648 CPU: 0.126 < Cycle: 19 Cost fn : Min 26.704405 Max 131.872170 CPU: 0.132 < Cycle: 20 Cost fn : Min 26.704405 Max 336.154534 CPU: 0.139 < Cycle: 21 Cost fn : Min 26.704405 Max 7074.130722 CPU: 0.145 < Cycle: 22 Cost fn : Min 26.687500 Max 229.041914 CPU: 0.151 < Cycle: 23 Cost fn : Min 23.984733 Max 379.183708 CPU: 0.157 --- > Thus pmuta has also changed becoming 1.11111111111111115E-002 > Cycle: 16 Cost fn : Min 29.976146 Max 1289.893371 CPU: 0.142 > Cycle: 17 Cost fn : Min 26.815241 Max 257.246333 CPU: 0.150 > Cycle: 18 Cost fn : Min 26.815241 Max 113.375648 CPU: 0.158 > Cycle: 19 Cost fn : Min 26.704405 Max 131.872170 CPU: 0.166 > Cycle: 20 Cost fn : Min 26.704405 Max 336.154534 CPU: 0.174 > Cycle: 21 Cost fn : Min 26.704405 Max 7074.130722 CPU: 0.182 > Cycle: 22 Cost fn : Min 26.687500 Max 229.041914 CPU: 0.190 > Cycle: 23 Cost fn : Min 23.984733 Max 379.183708 CPU: 0.198 222,230c222,230 < Thus pmuta has also changed becoming 9.523809523809525E-003 < Cycle: 24 Cost fn : Min 23.984733 Max 1068.886494 CPU: 0.164 < Cycle: 25 Cost fn : Min 23.921998 Max 5676.365196 CPU: 0.170 < Cycle: 26 Cost fn : Min 23.921998 Max 364.986823 CPU: 0.176 < Cycle: 27 Cost fn : Min 23.921998 Max 214.690186 CPU: 0.183 < Cycle: 28 Cost fn : Min 23.921998 Max 363.158194 CPU: 0.189 < Cycle: 29 Cost fn : Min 23.806027 Max 2662.731772 CPU: 0.195 < Cycle: 30 Cost fn : Min 23.606892 Max 539.370496 CPU: 0.202 < Cycle: 31 Cost fn : Min 23.606892 Max 137.326633 CPU: 0.208 --- > Thus pmuta has also changed becoming 9.52380952380952467E-003 > Cycle: 24 Cost fn : Min 23.984733 Max 1068.886494 CPU: 0.206 > Cycle: 25 Cost fn : Min 23.921998 Max 5676.365196 CPU: 0.214 > Cycle: 26 Cost fn : Min 23.921998 Max 364.986823 CPU: 0.222 > Cycle: 27 Cost fn : Min 23.921998 Max 214.690186 CPU: 0.230 > Cycle: 28 Cost fn : Min 23.921998 Max 363.158194 CPU: 0.237 > Cycle: 29 Cost fn : Min 23.806027 Max 2662.731772 CPU: 0.245 > Cycle: 30 Cost fn : Min 23.606892 Max 539.370496 CPU: 0.253 > Cycle: 31 Cost fn : Min 23.606892 Max 137.326633 CPU: 0.261 233,470c233,470 < Thus pmuta has also changed becoming 8.333333333333333E-003 < Cycle: 32 Cost fn : Min 23.606892 Max 5458.842364 CPU: 0.214 < Cycle: 33 Cost fn : Min 23.587361 Max 1235.645399 CPU: 0.221 < Cycle: 34 Cost fn : Min 23.587361 Max 503.788361 CPU: 0.227 < Cycle: 35 Cost fn : Min 23.587361 Max 884.506750 CPU: 0.234 < Cycle: 36 Cost fn : Min 23.528548 Max 1045.000236 CPU: 0.240 < Cycle: 37 Cost fn : Min 23.410923 Max 1214.354323 CPU: 0.246 < Cycle: 38 Cost fn : Min 23.366371 Max 97.118647 CPU: 0.253 < Cycle: 39 Cost fn : Min 23.366371 Max 140.400101 CPU: 0.259 < Cycle: 40 Cost fn : Min 23.309186 Max 273.751645 CPU: 0.266 < Cycle: 41 Cost fn : Min 23.221625 Max 272.748593 CPU: 0.272 < Cycle: 42 Cost fn : Min 23.221625 Max 501.249304 CPU: 0.279 < Cycle: 43 Cost fn : Min 23.221625 Max 135.503793 CPU: 0.285 < Cycle: 44 Cost fn : Min 23.221625 Max 5578.227745 CPU: 0.291 < Cycle: 45 Cost fn : Min 23.221625 Max 377.582235 CPU: 0.298 < Cycle: 46 Cost fn : Min 23.221625 Max 137.966722 CPU: 0.304 < Cycle: 47 Cost fn : Min 23.221625 Max 107.279691 CPU: 0.311 < Cycle: 48 Cost fn : Min 23.221625 Max 106.646460 CPU: 0.317 < Cycle: 49 Cost fn : Min 23.221625 Max 6131.791925 CPU: 0.324 < Cycle: 50 Cost fn : Min 23.221625 Max 328.447949 CPU: 0.330 < Cycle: 51 Cost fn : Min 23.142979 Max 1185.860870 CPU: 0.337 < Cycle: 52 Cost fn : Min 23.142979 Max 125.975985 CPU: 0.343 < Cycle: 53 Cost fn : Min 23.142979 Max 11944.081604 CPU: 0.350 < Cycle: 54 Cost fn : Min 23.142979 Max 65.616932 CPU: 0.356 < Cycle: 55 Cost fn : Min 23.142979 Max 190.085222 CPU: 0.363 < Cycle: 56 Cost fn : Min 23.142979 Max 1775.926867 CPU: 0.369 < Cycle: 57 Cost fn : Min 23.142979 Max 225.109172 CPU: 0.376 < Cycle: 58 Cost fn : Min 23.089672 Max 73.613330 CPU: 0.382 < Cycle: 59 Cost fn : Min 23.089672 Max 135.103407 CPU: 0.389 < Cycle: 60 Cost fn : Min 23.089672 Max 3366.253865 CPU: 0.395 < Cycle: 61 Cost fn : Min 23.089672 Max 130.836973 CPU: 0.402 < Cycle: 62 Cost fn : Min 23.038401 Max 644.765517 CPU: 0.408 < Cycle: 63 Cost fn : Min 22.995543 Max 1369.200809 CPU: 0.415 < Cycle: 64 Cost fn : Min 22.995543 Max 2382.568174 CPU: 0.421 < Cycle: 65 Cost fn : Min 22.995543 Max 119.112725 CPU: 0.428 < Cycle: 66 Cost fn : Min 22.995543 Max 590.738085 CPU: 0.434 < Cycle: 67 Cost fn : Min 22.970886 Max 352.961003 CPU: 0.441 < Cycle: 68 Cost fn : Min 22.970886 Max 4829.438898 CPU: 0.447 < Cycle: 69 Cost fn : Min 22.661127 Max 97.529330 CPU: 0.454 < Cycle: 70 Cost fn : Min 22.661127 Max 488.428440 CPU: 0.460 < Cycle: 71 Cost fn : Min 22.661127 Max 1093.172829 CPU: 0.466 < Cycle: 72 Cost fn : Min 22.586693 Max 1409.249475 CPU: 0.473 < Cycle: 73 Cost fn : Min 22.586693 Max 272.263120 CPU: 0.479 < Cycle: 74 Cost fn : Min 22.292607 Max 4323.564453 CPU: 0.486 < Cycle: 75 Cost fn : Min 22.292607 Max 8292.010817 CPU: 0.492 < Cycle: 76 Cost fn : Min 22.292607 Max 122.064233 CPU: 0.499 < Cycle: 77 Cost fn : Min 22.292607 Max 836.326238 CPU: 0.505 < Cycle: 78 Cost fn : Min 22.292607 Max 272.449424 CPU: 0.512 < Cycle: 79 Cost fn : Min 22.274186 Max 101.042464 CPU: 0.518 < Cycle: 80 Cost fn : Min 22.274186 Max 101.682073 CPU: 0.525 < Cycle: 81 Cost fn : Min 22.261131 Max 5406.181383 CPU: 0.531 < Cycle: 82 Cost fn : Min 22.261131 Max 6754.657415 CPU: 0.537 < Cycle: 83 Cost fn : Min 21.894413 Max 164.975465 CPU: 0.544 < Cycle: 84 Cost fn : Min 21.894413 Max 103.605080 CPU: 0.550 < Cycle: 85 Cost fn : Min 21.894413 Max 111.088536 CPU: 0.556 < Cycle: 86 Cost fn : Min 21.894413 Max 2387.308847 CPU: 0.563 < Cycle: 87 Cost fn : Min 21.894413 Max 183.378012 CPU: 0.569 < Cycle: 88 Cost fn : Min 21.894413 Max 131.339290 CPU: 0.576 < Cycle: 89 Cost fn : Min 21.791350 Max 88.392186 CPU: 0.582 < Cycle: 90 Cost fn : Min 21.791350 Max 152.052769 CPU: 0.589 < Cycle: 91 Cost fn : Min 21.791350 Max 292.672946 CPU: 0.595 < Cycle: 92 Cost fn : Min 21.791350 Max 1985.146218 CPU: 0.601 < Cycle: 93 Cost fn : Min 21.693219 Max 348.358192 CPU: 0.608 < Cycle: 94 Cost fn : Min 21.693219 Max 180.323888 CPU: 0.614 < Cycle: 95 Cost fn : Min 21.693219 Max 91.470422 CPU: 0.621 < Cycle: 96 Cost fn : Min 21.682143 Max 182.424988 CPU: 0.627 < Cycle: 97 Cost fn : Min 21.682143 Max 86.533864 CPU: 0.633 < Cycle: 98 Cost fn : Min 21.682143 Max 626.587158 CPU: 0.640 < Cycle: 99 Cost fn : Min 21.624735 Max 84.925069 CPU: 0.646 < Cycle: 100 Cost fn : Min 21.624735 Max 104.474034 CPU: 0.652 < Cycle: 101 Cost fn : Min 21.624735 Max 450.905098 CPU: 0.659 < Cycle: 102 Cost fn : Min 21.624735 Max 3775.435296 CPU: 0.665 < Cycle: 103 Cost fn : Min 21.624735 Max 1545.947999 CPU: 0.672 < Cycle: 104 Cost fn : Min 21.624735 Max 180.296611 CPU: 0.678 < Cycle: 105 Cost fn : Min 21.624735 Max 87.640317 CPU: 0.685 < Cycle: 106 Cost fn : Min 21.624735 Max 73.376457 CPU: 0.691 < Cycle: 107 Cost fn : Min 21.574926 Max 187.335144 CPU: 0.697 < Cycle: 108 Cost fn : Min 21.574926 Max 86.915875 CPU: 0.704 < Cycle: 109 Cost fn : Min 21.574926 Max 82.823412 CPU: 0.710 < Cycle: 110 Cost fn : Min 21.574926 Max 3368.636953 CPU: 0.716 < Cycle: 111 Cost fn : Min 21.574926 Max 3306.480905 CPU: 0.723 < Cycle: 112 Cost fn : Min 21.574926 Max 163.868666 CPU: 0.729 < Cycle: 113 Cost fn : Min 21.574926 Max 3373.354129 CPU: 0.735 < Cycle: 114 Cost fn : Min 21.574926 Max 7803.405531 CPU: 0.742 < Cycle: 115 Cost fn : Min 21.574926 Max 64.270306 CPU: 0.748 < Cycle: 116 Cost fn : Min 21.477712 Max 410.844887 CPU: 0.755 < Cycle: 117 Cost fn : Min 21.477712 Max 67.915605 CPU: 0.761 < Cycle: 118 Cost fn : Min 21.477712 Max 365.983940 CPU: 0.768 < Cycle: 119 Cost fn : Min 21.477712 Max 1829.715455 CPU: 0.774 < Cycle: 120 Cost fn : Min 21.477712 Max 153.419128 CPU: 0.781 < Cycle: 121 Cost fn : Min 21.477712 Max 96.744079 CPU: 0.787 < Cycle: 122 Cost fn : Min 21.477712 Max 76.997497 CPU: 0.794 < Cycle: 123 Cost fn : Min 21.471647 Max 140.423080 CPU: 0.800 < Cycle: 124 Cost fn : Min 21.469232 Max 865.951582 CPU: 0.806 < Cycle: 125 Cost fn : Min 21.469232 Max 660.802174 CPU: 0.812 < Cycle: 126 Cost fn : Min 21.469232 Max 5894.698146 CPU: 0.819 < Cycle: 127 Cost fn : Min 21.466013 Max 1215.364924 CPU: 0.825 < Cycle: 128 Cost fn : Min 21.466013 Max 1184.798113 CPU: 0.832 < Cycle: 129 Cost fn : Min 21.466013 Max 785.093931 CPU: 0.838 < Cycle: 130 Cost fn : Min 21.466013 Max 755.802133 CPU: 0.844 < Cycle: 131 Cost fn : Min 21.466013 Max 179.796050 CPU: 0.851 < Cycle: 132 Cost fn : Min 21.454267 Max 302.374094 CPU: 0.857 < Cycle: 133 Cost fn : Min 21.454267 Max 345.779610 CPU: 0.864 < Cycle: 134 Cost fn : Min 21.454267 Max 146.992474 CPU: 0.870 < Cycle: 135 Cost fn : Min 21.454267 Max 417.105162 CPU: 0.876 < Cycle: 136 Cost fn : Min 21.454267 Max 2033.500240 CPU: 0.883 < Cycle: 137 Cost fn : Min 21.454267 Max 9169.632558 CPU: 0.889 < Cycle: 138 Cost fn : Min 21.454267 Max 111.871829 CPU: 0.895 < Cycle: 139 Cost fn : Min 21.451083 Max 6153.478116 CPU: 0.902 < Cycle: 140 Cost fn : Min 21.451083 Max 1384.450123 CPU: 0.908 < Cycle: 141 Cost fn : Min 21.448163 Max 419.182316 CPU: 0.914 < Cycle: 142 Cost fn : Min 21.448163 Max 431.861364 CPU: 0.921 < Cycle: 143 Cost fn : Min 21.448163 Max 222.566395 CPU: 0.927 < Cycle: 144 Cost fn : Min 21.448163 Max 169.304734 CPU: 0.933 < Cycle: 145 Cost fn : Min 21.448163 Max 6454.063329 CPU: 0.940 < Cycle: 146 Cost fn : Min 21.448163 Max 114.694914 CPU: 0.946 < Cycle: 147 Cost fn : Min 21.421249 Max 360.005788 CPU: 0.953 < Cycle: 148 Cost fn : Min 21.421249 Max 137.039553 CPU: 0.959 < Cycle: 149 Cost fn : Min 21.399321 Max 63.253824 CPU: 0.965 < Cycle: 150 Cost fn : Min 21.399321 Max 271.717010 CPU: 0.972 < Cycle: 151 Cost fn : Min 21.399321 Max 475.195076 CPU: 0.978 < Cycle: 152 Cost fn : Min 21.399321 Max 104.606363 CPU: 0.984 < Cycle: 153 Cost fn : Min 21.399321 Max 4536.291597 CPU: 0.991 < Cycle: 154 Cost fn : Min 21.397912 Max 166.642481 CPU: 0.997 < Cycle: 155 Cost fn : Min 21.397912 Max 148.952600 CPU: 1.004 < Cycle: 156 Cost fn : Min 21.397912 Max 1068.518974 CPU: 1.010 < Cycle: 157 Cost fn : Min 21.397912 Max 3945.345558 CPU: 1.016 < Cycle: 158 Cost fn : Min 21.397912 Max 631.639473 CPU: 1.023 < Cycle: 159 Cost fn : Min 21.397912 Max 1973.220605 CPU: 1.029 < Cycle: 160 Cost fn : Min 21.397912 Max 112.013890 CPU: 1.035 < Cycle: 161 Cost fn : Min 21.397912 Max 226.420049 CPU: 1.042 < Cycle: 162 Cost fn : Min 21.397912 Max 228.031483 CPU: 1.048 < Cycle: 163 Cost fn : Min 21.397912 Max 2949.238933 CPU: 1.055 < Cycle: 164 Cost fn : Min 21.397912 Max 84.769123 CPU: 1.062 < Cycle: 165 Cost fn : Min 21.397912 Max 235.955413 CPU: 1.067 < Cycle: 166 Cost fn : Min 21.397912 Max 481.208010 CPU: 1.074 < Cycle: 167 Cost fn : Min 21.397912 Max 1407.455408 CPU: 1.080 < Cycle: 168 Cost fn : Min 21.397912 Max 198.857203 CPU: 1.087 < Cycle: 169 Cost fn : Min 21.397912 Max 97.042623 CPU: 1.093 < Cycle: 170 Cost fn : Min 21.397912 Max 148.637698 CPU: 1.099 < Cycle: 171 Cost fn : Min 21.397912 Max 9748.679482 CPU: 1.106 < Cycle: 172 Cost fn : Min 21.397912 Max 214.122606 CPU: 1.112 < Cycle: 173 Cost fn : Min 21.397912 Max 95.948520 CPU: 1.119 < Cycle: 174 Cost fn : Min 21.383720 Max 2776.076447 CPU: 1.125 < Cycle: 175 Cost fn : Min 21.383720 Max 7488.572435 CPU: 1.131 < Cycle: 176 Cost fn : Min 21.383720 Max 3556.300734 CPU: 1.138 < Cycle: 177 Cost fn : Min 21.383720 Max 549.638048 CPU: 1.144 < Cycle: 178 Cost fn : Min 21.383720 Max 77.990802 CPU: 1.151 < Cycle: 179 Cost fn : Min 21.383720 Max 90.702184 CPU: 1.157 < Cycle: 180 Cost fn : Min 21.383720 Max 2097.380396 CPU: 1.163 < Cycle: 181 Cost fn : Min 21.383720 Max 203.181926 CPU: 1.170 < Cycle: 182 Cost fn : Min 21.383720 Max 192.729364 CPU: 1.176 < Cycle: 183 Cost fn : Min 21.383720 Max 3369.477315 CPU: 1.182 < Cycle: 184 Cost fn : Min 21.383720 Max 521.241720 CPU: 1.189 < Cycle: 185 Cost fn : Min 21.383720 Max 159.964021 CPU: 1.195 < Cycle: 186 Cost fn : Min 21.383720 Max 170.167131 CPU: 1.202 < Cycle: 187 Cost fn : Min 21.383720 Max 2926.253229 CPU: 1.208 < Cycle: 188 Cost fn : Min 21.383720 Max 96.814528 CPU: 1.214 < Cycle: 189 Cost fn : Min 21.383720 Max 312.180167 CPU: 1.221 < Cycle: 190 Cost fn : Min 21.383720 Max 3332.614900 CPU: 1.227 < Cycle: 191 Cost fn : Min 21.383720 Max 1062.527825 CPU: 1.233 < Cycle: 192 Cost fn : Min 21.383720 Max 95.849024 CPU: 1.240 < Cycle: 193 Cost fn : Min 21.383720 Max 844.419017 CPU: 1.246 < Cycle: 194 Cost fn : Min 21.383720 Max 501.145985 CPU: 1.252 < Cycle: 195 Cost fn : Min 21.383720 Max 860.859973 CPU: 1.259 < Cycle: 196 Cost fn : Min 21.383720 Max 377.854027 CPU: 1.265 < Cycle: 197 Cost fn : Min 21.383720 Max 219.997755 CPU: 1.272 < Cycle: 198 Cost fn : Min 21.383720 Max 1589.635614 CPU: 1.278 < Cycle: 199 Cost fn : Min 21.383720 Max 3518.810487 CPU: 1.284 < Cycle: 200 Cost fn : Min 21.383720 Max 68.929602 CPU: 1.291 < Cycle: 201 Cost fn : Min 21.383720 Max 150.866585 CPU: 1.297 < Cycle: 202 Cost fn : Min 21.383720 Max 1228.532521 CPU: 1.303 < Cycle: 203 Cost fn : Min 21.383720 Max 68.947141 CPU: 1.310 < Cycle: 204 Cost fn : Min 21.383720 Max 92.527891 CPU: 1.316 < Cycle: 205 Cost fn : Min 21.383720 Max 2144.397240 CPU: 1.323 < Cycle: 206 Cost fn : Min 21.383720 Max 133.150408 CPU: 1.329 < Cycle: 207 Cost fn : Min 21.383720 Max 212.898223 CPU: 1.335 < Cycle: 208 Cost fn : Min 21.383720 Max 2724.451778 CPU: 1.342 < Cycle: 209 Cost fn : Min 21.383720 Max 129.930637 CPU: 1.348 < Cycle: 210 Cost fn : Min 21.383720 Max 171.807120 CPU: 1.354 < Cycle: 211 Cost fn : Min 21.383720 Max 112.399176 CPU: 1.361 < Cycle: 212 Cost fn : Min 21.383720 Max 210.773158 CPU: 1.367 < Cycle: 213 Cost fn : Min 21.383720 Max 2145.837345 CPU: 1.374 < Cycle: 214 Cost fn : Min 21.383720 Max 1956.555975 CPU: 1.380 < Cycle: 215 Cost fn : Min 21.383720 Max 1103.134901 CPU: 1.386 < Cycle: 216 Cost fn : Min 21.383720 Max 1027.857865 CPU: 1.393 < Cycle: 217 Cost fn : Min 21.383720 Max 6209.757584 CPU: 1.399 < Cycle: 218 Cost fn : Min 21.383720 Max 1177.034458 CPU: 1.405 < Cycle: 219 Cost fn : Min 21.383720 Max 688.661544 CPU: 1.412 < Cycle: 220 Cost fn : Min 21.381291 Max 990.479666 CPU: 1.418 < Cycle: 221 Cost fn : Min 21.381291 Max 2914.226147 CPU: 1.425 < Cycle: 222 Cost fn : Min 21.381291 Max 123.797322 CPU: 1.431 < Cycle: 223 Cost fn : Min 21.381291 Max 5357.718456 CPU: 1.437 < Cycle: 224 Cost fn : Min 21.381291 Max 145.845955 CPU: 1.444 < Cycle: 225 Cost fn : Min 21.381291 Max 84.158536 CPU: 1.450 < Cycle: 226 Cost fn : Min 21.381291 Max 4599.060761 CPU: 1.456 < Cycle: 227 Cost fn : Min 21.381291 Max 99.437283 CPU: 1.463 < Cycle: 228 Cost fn : Min 21.381291 Max 743.424037 CPU: 1.469 < Cycle: 229 Cost fn : Min 21.381291 Max 1396.410130 CPU: 1.476 < Cycle: 230 Cost fn : Min 21.381291 Max 83.050355 CPU: 1.482 < Cycle: 231 Cost fn : Min 21.381291 Max 2323.234053 CPU: 1.488 < Cycle: 232 Cost fn : Min 21.381291 Max 4262.115546 CPU: 1.495 < Cycle: 233 Cost fn : Min 21.381291 Max 481.689986 CPU: 1.501 < Cycle: 234 Cost fn : Min 21.381291 Max 100.571525 CPU: 1.507 < Cycle: 235 Cost fn : Min 21.381291 Max 144.255324 CPU: 1.514 < Cycle: 236 Cost fn : Min 21.381291 Max 68.318899 CPU: 1.520 < Cycle: 237 Cost fn : Min 21.381291 Max 306.442025 CPU: 1.527 < Cycle: 238 Cost fn : Min 21.381291 Max 265.458603 CPU: 1.533 < Cycle: 239 Cost fn : Min 21.381291 Max 3142.759800 CPU: 1.539 < Cycle: 240 Cost fn : Min 21.381291 Max 2577.244797 CPU: 1.546 < Cycle: 241 Cost fn : Min 21.381291 Max 67.651738 CPU: 1.552 < Cycle: 242 Cost fn : Min 21.381291 Max 250.555532 CPU: 1.558 < Cycle: 243 Cost fn : Min 21.381291 Max 79.833682 CPU: 1.565 < Cycle: 244 Cost fn : Min 21.381291 Max 5803.939767 CPU: 1.571 < Cycle: 245 Cost fn : Min 21.381291 Max 122.192619 CPU: 1.578 < Cycle: 246 Cost fn : Min 21.381291 Max 98.146492 CPU: 1.584 < Cycle: 247 Cost fn : Min 21.381291 Max 169.448515 CPU: 1.590 < Cycle: 248 Cost fn : Min 21.381291 Max 116.012063 CPU: 1.597 < Cycle: 249 Cost fn : Min 21.381291 Max 711.054613 CPU: 1.603 < Cycle: 250 Cost fn : Min 21.381291 Max 116.195878 CPU: 1.610 < Cycle: 251 Cost fn : Min 21.381291 Max 69.250554 CPU: 1.616 < Cycle: 252 Cost fn : Min 21.381291 Max 79.873415 CPU: 1.622 < Cycle: 253 Cost fn : Min 21.381291 Max 184.402533 CPU: 1.629 < Cycle: 254 Cost fn : Min 21.381291 Max 180.595791 CPU: 1.635 < Cycle: 255 Cost fn : Min 21.381291 Max 3711.657576 CPU: 1.642 < Cycle: 256 Cost fn : Min 21.381291 Max 106.803815 CPU: 1.648 < Cycle: 257 Cost fn : Min 21.381291 Max 98.086045 CPU: 1.654 < Cycle: 258 Cost fn : Min 21.381291 Max 71.172824 CPU: 1.661 < Cycle: 259 Cost fn : Min 21.381291 Max 760.484568 CPU: 1.668 < Cycle: 260 Cost fn : Min 21.381291 Max 11379.238013 CPU: 1.673 < Cycle: 261 Cost fn : Min 21.381291 Max 826.957081 CPU: 1.680 < Cycle: 262 Cost fn : Min 21.381291 Max 274.158617 CPU: 1.686 < Cycle: 263 Cost fn : Min 21.381291 Max 265.510323 CPU: 1.693 < Cycle: 264 Cost fn : Min 21.381291 Max 481.399115 CPU: 1.699 < Cycle: 265 Cost fn : Min 21.381291 Max 99.166015 CPU: 1.705 < Cycle: 266 Cost fn : Min 21.381291 Max 1137.098946 CPU: 1.712 < Cycle: 267 Cost fn : Min 21.381291 Max 140.160697 CPU: 1.718 < Cycle: 268 Cost fn : Min 21.381291 Max 2795.000440 CPU: 1.724 --- > Thus pmuta has also changed becoming 8.33333333333333322E-003 > Cycle: 32 Cost fn : Min 23.606892 Max 5458.842364 CPU: 0.269 > Cycle: 33 Cost fn : Min 23.587361 Max 1235.645399 CPU: 0.277 > Cycle: 34 Cost fn : Min 23.587361 Max 503.788361 CPU: 0.285 > Cycle: 35 Cost fn : Min 23.587361 Max 884.506750 CPU: 0.293 > Cycle: 36 Cost fn : Min 23.528548 Max 1045.000236 CPU: 0.301 > Cycle: 37 Cost fn : Min 23.410923 Max 1214.354323 CPU: 0.310 > Cycle: 38 Cost fn : Min 23.366371 Max 97.118647 CPU: 0.318 > Cycle: 39 Cost fn : Min 23.366371 Max 140.400101 CPU: 0.327 > Cycle: 40 Cost fn : Min 23.309186 Max 273.751645 CPU: 0.335 > Cycle: 41 Cost fn : Min 23.221625 Max 272.748593 CPU: 0.344 > Cycle: 42 Cost fn : Min 23.221625 Max 501.249304 CPU: 0.351 > Cycle: 43 Cost fn : Min 23.221625 Max 135.503793 CPU: 0.359 > Cycle: 44 Cost fn : Min 23.221625 Max 5578.227745 CPU: 0.368 > Cycle: 45 Cost fn : Min 23.221625 Max 377.582235 CPU: 0.376 > Cycle: 46 Cost fn : Min 23.221625 Max 137.966722 CPU: 0.384 > Cycle: 47 Cost fn : Min 23.221625 Max 107.279691 CPU: 0.392 > Cycle: 48 Cost fn : Min 23.221625 Max 106.646460 CPU: 0.400 > Cycle: 49 Cost fn : Min 23.221625 Max 6131.791925 CPU: 0.408 > Cycle: 50 Cost fn : Min 23.221625 Max 328.447949 CPU: 0.416 > Cycle: 51 Cost fn : Min 23.142979 Max 1185.860870 CPU: 0.424 > Cycle: 52 Cost fn : Min 23.142979 Max 125.975985 CPU: 0.432 > Cycle: 53 Cost fn : Min 23.142979 Max 11944.081604 CPU: 0.440 > Cycle: 54 Cost fn : Min 23.142979 Max 65.616932 CPU: 0.448 > Cycle: 55 Cost fn : Min 23.142979 Max 190.085222 CPU: 0.456 > Cycle: 56 Cost fn : Min 23.142979 Max 1775.926867 CPU: 0.465 > Cycle: 57 Cost fn : Min 23.142979 Max 225.109172 CPU: 0.473 > Cycle: 58 Cost fn : Min 23.089672 Max 73.613330 CPU: 0.481 > Cycle: 59 Cost fn : Min 23.089672 Max 135.103407 CPU: 0.489 > Cycle: 60 Cost fn : Min 23.089672 Max 3366.253865 CPU: 0.497 > Cycle: 61 Cost fn : Min 23.089672 Max 130.836973 CPU: 0.506 > Cycle: 62 Cost fn : Min 23.038401 Max 644.765517 CPU: 0.515 > Cycle: 63 Cost fn : Min 22.995543 Max 1369.200809 CPU: 0.523 > Cycle: 64 Cost fn : Min 22.995543 Max 2382.568174 CPU: 0.531 > Cycle: 65 Cost fn : Min 22.995543 Max 119.112725 CPU: 0.539 > Cycle: 66 Cost fn : Min 22.995543 Max 590.738085 CPU: 0.546 > Cycle: 67 Cost fn : Min 22.970886 Max 352.961003 CPU: 0.554 > Cycle: 68 Cost fn : Min 22.970886 Max 4829.438898 CPU: 0.563 > Cycle: 69 Cost fn : Min 22.661127 Max 97.529330 CPU: 0.571 > Cycle: 70 Cost fn : Min 22.661127 Max 488.428440 CPU: 0.579 > Cycle: 71 Cost fn : Min 22.661127 Max 1093.172829 CPU: 0.587 > Cycle: 72 Cost fn : Min 22.586693 Max 1409.249475 CPU: 0.595 > Cycle: 73 Cost fn : Min 22.586693 Max 272.263120 CPU: 0.602 > Cycle: 74 Cost fn : Min 22.292607 Max 4323.564453 CPU: 0.610 > Cycle: 75 Cost fn : Min 22.292607 Max 8292.010817 CPU: 0.618 > Cycle: 76 Cost fn : Min 22.292607 Max 122.064233 CPU: 0.626 > Cycle: 77 Cost fn : Min 22.292607 Max 836.326238 CPU: 0.634 > Cycle: 78 Cost fn : Min 22.292607 Max 272.449424 CPU: 0.642 > Cycle: 79 Cost fn : Min 22.274186 Max 101.042464 CPU: 0.650 > Cycle: 80 Cost fn : Min 22.274186 Max 101.682073 CPU: 0.658 > Cycle: 81 Cost fn : Min 22.261131 Max 5406.181383 CPU: 0.666 > Cycle: 82 Cost fn : Min 22.261131 Max 6754.657415 CPU: 0.674 > Cycle: 83 Cost fn : Min 21.894413 Max 164.975465 CPU: 0.682 > Cycle: 84 Cost fn : Min 21.894413 Max 103.605080 CPU: 0.690 > Cycle: 85 Cost fn : Min 21.894413 Max 111.088536 CPU: 0.698 > Cycle: 86 Cost fn : Min 21.894413 Max 2387.308847 CPU: 0.706 > Cycle: 87 Cost fn : Min 21.894413 Max 183.378012 CPU: 0.714 > Cycle: 88 Cost fn : Min 21.894413 Max 131.339290 CPU: 0.722 > Cycle: 89 Cost fn : Min 21.791350 Max 88.392186 CPU: 0.730 > Cycle: 90 Cost fn : Min 21.791350 Max 152.052769 CPU: 0.738 > Cycle: 91 Cost fn : Min 21.791350 Max 292.672946 CPU: 0.746 > Cycle: 92 Cost fn : Min 21.791350 Max 1985.146218 CPU: 0.754 > Cycle: 93 Cost fn : Min 21.693219 Max 348.358192 CPU: 0.762 > Cycle: 94 Cost fn : Min 21.693219 Max 180.323888 CPU: 0.770 > Cycle: 95 Cost fn : Min 21.693219 Max 91.470422 CPU: 0.778 > Cycle: 96 Cost fn : Min 21.682143 Max 182.424988 CPU: 0.786 > Cycle: 97 Cost fn : Min 21.682143 Max 86.533864 CPU: 0.794 > Cycle: 98 Cost fn : Min 21.682143 Max 626.587158 CPU: 0.801 > Cycle: 99 Cost fn : Min 21.624735 Max 84.925069 CPU: 0.809 > Cycle: 100 Cost fn : Min 21.624735 Max 104.474034 CPU: 0.817 > Cycle: 101 Cost fn : Min 21.624735 Max 450.905098 CPU: 0.825 > Cycle: 102 Cost fn : Min 21.624735 Max 3775.435296 CPU: 0.833 > Cycle: 103 Cost fn : Min 21.624735 Max 1545.947999 CPU: 0.841 > Cycle: 104 Cost fn : Min 21.624735 Max 180.296611 CPU: 0.849 > Cycle: 105 Cost fn : Min 21.624735 Max 87.640317 CPU: 0.857 > Cycle: 106 Cost fn : Min 21.624735 Max 73.376457 CPU: 0.864 > Cycle: 107 Cost fn : Min 21.574926 Max 187.335144 CPU: 0.872 > Cycle: 108 Cost fn : Min 21.574926 Max 86.915875 CPU: 0.880 > Cycle: 109 Cost fn : Min 21.574926 Max 82.823412 CPU: 0.888 > Cycle: 110 Cost fn : Min 21.574926 Max 3368.636953 CPU: 0.896 > Cycle: 111 Cost fn : Min 21.574926 Max 3306.480905 CPU: 0.904 > Cycle: 112 Cost fn : Min 21.574926 Max 163.868666 CPU: 0.911 > Cycle: 113 Cost fn : Min 21.574926 Max 3373.354129 CPU: 0.919 > Cycle: 114 Cost fn : Min 21.574926 Max 7803.405531 CPU: 0.927 > Cycle: 115 Cost fn : Min 21.574926 Max 64.270306 CPU: 0.935 > Cycle: 116 Cost fn : Min 21.477712 Max 410.844887 CPU: 0.942 > Cycle: 117 Cost fn : Min 21.477712 Max 67.915605 CPU: 0.950 > Cycle: 118 Cost fn : Min 21.477712 Max 365.983940 CPU: 0.958 > Cycle: 119 Cost fn : Min 21.477712 Max 1829.715455 CPU: 0.966 > Cycle: 120 Cost fn : Min 21.477712 Max 153.419128 CPU: 0.974 > Cycle: 121 Cost fn : Min 21.477712 Max 96.744079 CPU: 0.982 > Cycle: 122 Cost fn : Min 21.477712 Max 76.997497 CPU: 0.989 > Cycle: 123 Cost fn : Min 21.471647 Max 140.423080 CPU: 0.997 > Cycle: 124 Cost fn : Min 21.469232 Max 865.951582 CPU: 1.005 > Cycle: 125 Cost fn : Min 21.469232 Max 660.802174 CPU: 1.013 > Cycle: 126 Cost fn : Min 21.469232 Max 5894.698146 CPU: 1.020 > Cycle: 127 Cost fn : Min 21.466013 Max 1215.364924 CPU: 1.028 > Cycle: 128 Cost fn : Min 21.466013 Max 1184.798113 CPU: 1.036 > Cycle: 129 Cost fn : Min 21.466013 Max 785.093931 CPU: 1.044 > Cycle: 130 Cost fn : Min 21.466013 Max 755.802133 CPU: 1.051 > Cycle: 131 Cost fn : Min 21.466013 Max 179.796050 CPU: 1.059 > Cycle: 132 Cost fn : Min 21.454267 Max 302.374094 CPU: 1.067 > Cycle: 133 Cost fn : Min 21.454267 Max 345.779610 CPU: 1.075 > Cycle: 134 Cost fn : Min 21.454267 Max 146.992474 CPU: 1.083 > Cycle: 135 Cost fn : Min 21.454267 Max 417.105162 CPU: 1.091 > Cycle: 136 Cost fn : Min 21.454267 Max 2033.500240 CPU: 1.099 > Cycle: 137 Cost fn : Min 21.454267 Max 9169.632558 CPU: 1.106 > Cycle: 138 Cost fn : Min 21.454267 Max 111.871829 CPU: 1.114 > Cycle: 139 Cost fn : Min 21.451083 Max 6153.478116 CPU: 1.123 > Cycle: 140 Cost fn : Min 21.451083 Max 1384.450123 CPU: 1.131 > Cycle: 141 Cost fn : Min 21.448163 Max 419.182316 CPU: 1.139 > Cycle: 142 Cost fn : Min 21.448163 Max 431.861364 CPU: 1.147 > Cycle: 143 Cost fn : Min 21.448163 Max 222.566395 CPU: 1.155 > Cycle: 144 Cost fn : Min 21.448163 Max 169.304734 CPU: 1.163 > Cycle: 145 Cost fn : Min 21.448163 Max 6454.063329 CPU: 1.171 > Cycle: 146 Cost fn : Min 21.448163 Max 114.694914 CPU: 1.179 > Cycle: 147 Cost fn : Min 21.421249 Max 360.005788 CPU: 1.187 > Cycle: 148 Cost fn : Min 21.421249 Max 137.039553 CPU: 1.194 > Cycle: 149 Cost fn : Min 21.399321 Max 63.253824 CPU: 1.202 > Cycle: 150 Cost fn : Min 21.399321 Max 271.717010 CPU: 1.210 > Cycle: 151 Cost fn : Min 21.399321 Max 475.195076 CPU: 1.217 > Cycle: 152 Cost fn : Min 21.399321 Max 104.606363 CPU: 1.225 > Cycle: 153 Cost fn : Min 21.399321 Max 4536.291597 CPU: 1.233 > Cycle: 154 Cost fn : Min 21.397912 Max 166.642481 CPU: 1.241 > Cycle: 155 Cost fn : Min 21.397912 Max 148.952600 CPU: 1.248 > Cycle: 156 Cost fn : Min 21.397912 Max 1068.518974 CPU: 1.256 > Cycle: 157 Cost fn : Min 21.397912 Max 3945.345558 CPU: 1.264 > Cycle: 158 Cost fn : Min 21.397912 Max 631.639473 CPU: 1.272 > Cycle: 159 Cost fn : Min 21.397912 Max 1973.220605 CPU: 1.280 > Cycle: 160 Cost fn : Min 21.397912 Max 112.013890 CPU: 1.288 > Cycle: 161 Cost fn : Min 21.397912 Max 226.420049 CPU: 1.296 > Cycle: 162 Cost fn : Min 21.397912 Max 228.031483 CPU: 1.304 > Cycle: 163 Cost fn : Min 21.397912 Max 2949.238933 CPU: 1.312 > Cycle: 164 Cost fn : Min 21.397912 Max 84.769123 CPU: 1.320 > Cycle: 165 Cost fn : Min 21.397912 Max 235.955413 CPU: 1.329 > Cycle: 166 Cost fn : Min 21.397912 Max 481.208010 CPU: 1.337 > Cycle: 167 Cost fn : Min 21.397912 Max 1407.455408 CPU: 1.345 > Cycle: 168 Cost fn : Min 21.397912 Max 198.857203 CPU: 1.353 > Cycle: 169 Cost fn : Min 21.397912 Max 97.042623 CPU: 1.360 > Cycle: 170 Cost fn : Min 21.397912 Max 148.637698 CPU: 1.369 > Cycle: 171 Cost fn : Min 21.397912 Max 9748.679482 CPU: 1.377 > Cycle: 172 Cost fn : Min 21.397912 Max 214.122606 CPU: 1.385 > Cycle: 173 Cost fn : Min 21.397912 Max 95.948520 CPU: 1.393 > Cycle: 174 Cost fn : Min 21.383720 Max 2776.076447 CPU: 1.401 > Cycle: 175 Cost fn : Min 21.383720 Max 7488.572435 CPU: 1.409 > Cycle: 176 Cost fn : Min 21.383720 Max 3556.300734 CPU: 1.417 > Cycle: 177 Cost fn : Min 21.383720 Max 549.638048 CPU: 1.424 > Cycle: 178 Cost fn : Min 21.383720 Max 77.990802 CPU: 1.432 > Cycle: 179 Cost fn : Min 21.383720 Max 90.702184 CPU: 1.440 > Cycle: 180 Cost fn : Min 21.383720 Max 2097.380396 CPU: 1.448 > Cycle: 181 Cost fn : Min 21.383720 Max 203.181926 CPU: 1.456 > Cycle: 182 Cost fn : Min 21.383720 Max 192.729364 CPU: 1.464 > Cycle: 183 Cost fn : Min 21.383720 Max 3369.477315 CPU: 1.472 > Cycle: 184 Cost fn : Min 21.383720 Max 521.241720 CPU: 1.480 > Cycle: 185 Cost fn : Min 21.383720 Max 159.964021 CPU: 1.488 > Cycle: 186 Cost fn : Min 21.383720 Max 170.167131 CPU: 1.496 > Cycle: 187 Cost fn : Min 21.383720 Max 2926.253229 CPU: 1.504 > Cycle: 188 Cost fn : Min 21.383720 Max 96.814528 CPU: 1.511 > Cycle: 189 Cost fn : Min 21.383720 Max 312.180167 CPU: 1.519 > Cycle: 190 Cost fn : Min 21.383720 Max 3332.614900 CPU: 1.527 > Cycle: 191 Cost fn : Min 21.383720 Max 1062.527825 CPU: 1.535 > Cycle: 192 Cost fn : Min 21.383720 Max 95.849024 CPU: 1.543 > Cycle: 193 Cost fn : Min 21.383720 Max 844.419017 CPU: 1.551 > Cycle: 194 Cost fn : Min 21.383720 Max 501.145985 CPU: 1.559 > Cycle: 195 Cost fn : Min 21.383720 Max 860.859973 CPU: 1.567 > Cycle: 196 Cost fn : Min 21.383720 Max 377.854027 CPU: 1.575 > Cycle: 197 Cost fn : Min 21.383720 Max 219.997755 CPU: 1.583 > Cycle: 198 Cost fn : Min 21.383720 Max 1589.635614 CPU: 1.591 > Cycle: 199 Cost fn : Min 21.383720 Max 3518.810487 CPU: 1.598 > Cycle: 200 Cost fn : Min 21.383720 Max 68.929602 CPU: 1.606 > Cycle: 201 Cost fn : Min 21.383720 Max 150.866585 CPU: 1.614 > Cycle: 202 Cost fn : Min 21.383720 Max 1228.532521 CPU: 1.622 > Cycle: 203 Cost fn : Min 21.383720 Max 68.947141 CPU: 1.630 > Cycle: 204 Cost fn : Min 21.383720 Max 92.527891 CPU: 1.638 > Cycle: 205 Cost fn : Min 21.383720 Max 2144.397240 CPU: 1.646 > Cycle: 206 Cost fn : Min 21.383720 Max 133.150408 CPU: 1.654 > Cycle: 207 Cost fn : Min 21.383720 Max 212.898223 CPU: 1.662 > Cycle: 208 Cost fn : Min 21.383720 Max 2724.451778 CPU: 1.670 > Cycle: 209 Cost fn : Min 21.383720 Max 129.930637 CPU: 1.678 > Cycle: 210 Cost fn : Min 21.383720 Max 171.807120 CPU: 1.686 > Cycle: 211 Cost fn : Min 21.383720 Max 112.399176 CPU: 1.694 > Cycle: 212 Cost fn : Min 21.383720 Max 210.773158 CPU: 1.701 > Cycle: 213 Cost fn : Min 21.383720 Max 2145.837345 CPU: 1.709 > Cycle: 214 Cost fn : Min 21.383720 Max 1956.555975 CPU: 1.717 > Cycle: 215 Cost fn : Min 21.383720 Max 1103.134901 CPU: 1.725 > Cycle: 216 Cost fn : Min 21.383720 Max 1027.857865 CPU: 1.733 > Cycle: 217 Cost fn : Min 21.383720 Max 6209.757584 CPU: 1.741 > Cycle: 218 Cost fn : Min 21.383720 Max 1177.034458 CPU: 1.749 > Cycle: 219 Cost fn : Min 21.383720 Max 688.661544 CPU: 1.757 > Cycle: 220 Cost fn : Min 21.381291 Max 990.479666 CPU: 1.765 > Cycle: 221 Cost fn : Min 21.381291 Max 2914.226147 CPU: 1.773 > Cycle: 222 Cost fn : Min 21.381291 Max 123.797322 CPU: 1.781 > Cycle: 223 Cost fn : Min 21.381291 Max 5357.718456 CPU: 1.789 > Cycle: 224 Cost fn : Min 21.381291 Max 145.845955 CPU: 1.797 > Cycle: 225 Cost fn : Min 21.381291 Max 84.158536 CPU: 1.805 > Cycle: 226 Cost fn : Min 21.381291 Max 4599.060761 CPU: 1.813 > Cycle: 227 Cost fn : Min 21.381291 Max 99.437283 CPU: 1.821 > Cycle: 228 Cost fn : Min 21.381291 Max 743.424037 CPU: 1.829 > Cycle: 229 Cost fn : Min 21.381291 Max 1396.410130 CPU: 1.837 > Cycle: 230 Cost fn : Min 21.381291 Max 83.050355 CPU: 1.844 > Cycle: 231 Cost fn : Min 21.381291 Max 2323.234053 CPU: 1.852 > Cycle: 232 Cost fn : Min 21.381291 Max 4262.115546 CPU: 1.860 > Cycle: 233 Cost fn : Min 21.381291 Max 481.689986 CPU: 1.868 > Cycle: 234 Cost fn : Min 21.381291 Max 100.571525 CPU: 1.876 > Cycle: 235 Cost fn : Min 21.381291 Max 144.255324 CPU: 1.884 > Cycle: 236 Cost fn : Min 21.381291 Max 68.318899 CPU: 1.892 > Cycle: 237 Cost fn : Min 21.381291 Max 306.442025 CPU: 1.900 > Cycle: 238 Cost fn : Min 21.381291 Max 265.458603 CPU: 1.908 > Cycle: 239 Cost fn : Min 21.381291 Max 3142.759800 CPU: 1.916 > Cycle: 240 Cost fn : Min 21.381291 Max 2577.244797 CPU: 1.924 > Cycle: 241 Cost fn : Min 21.381291 Max 67.651738 CPU: 1.932 > Cycle: 242 Cost fn : Min 21.381291 Max 250.555532 CPU: 1.940 > Cycle: 243 Cost fn : Min 21.381291 Max 79.833682 CPU: 1.948 > Cycle: 244 Cost fn : Min 21.381291 Max 5803.939767 CPU: 1.956 > Cycle: 245 Cost fn : Min 21.381291 Max 122.192619 CPU: 1.964 > Cycle: 246 Cost fn : Min 21.381291 Max 98.146492 CPU: 1.972 > Cycle: 247 Cost fn : Min 21.381291 Max 169.448515 CPU: 1.980 > Cycle: 248 Cost fn : Min 21.381291 Max 116.012063 CPU: 1.988 > Cycle: 249 Cost fn : Min 21.381291 Max 711.054613 CPU: 1.995 > Cycle: 250 Cost fn : Min 21.381291 Max 116.195878 CPU: 2.003 > Cycle: 251 Cost fn : Min 21.381291 Max 69.250554 CPU: 2.011 > Cycle: 252 Cost fn : Min 21.381291 Max 79.873415 CPU: 2.019 > Cycle: 253 Cost fn : Min 21.381291 Max 184.402533 CPU: 2.027 > Cycle: 254 Cost fn : Min 21.381291 Max 180.595791 CPU: 2.034 > Cycle: 255 Cost fn : Min 21.381291 Max 3711.657576 CPU: 2.042 > Cycle: 256 Cost fn : Min 21.381291 Max 106.803815 CPU: 2.050 > Cycle: 257 Cost fn : Min 21.381291 Max 98.086045 CPU: 2.058 > Cycle: 258 Cost fn : Min 21.381291 Max 71.172824 CPU: 2.067 > Cycle: 259 Cost fn : Min 21.381291 Max 760.484568 CPU: 2.075 > Cycle: 260 Cost fn : Min 21.381291 Max 11379.238013 CPU: 2.083 > Cycle: 261 Cost fn : Min 21.381291 Max 826.957081 CPU: 2.092 > Cycle: 262 Cost fn : Min 21.381291 Max 274.158617 CPU: 2.100 > Cycle: 263 Cost fn : Min 21.381291 Max 265.510323 CPU: 2.108 > Cycle: 264 Cost fn : Min 21.381291 Max 481.399115 CPU: 2.115 > Cycle: 265 Cost fn : Min 21.381291 Max 99.166015 CPU: 2.123 > Cycle: 266 Cost fn : Min 21.381291 Max 1137.098946 CPU: 2.131 > Cycle: 267 Cost fn : Min 21.381291 Max 140.160697 CPU: 2.139 > Cycle: 268 Cost fn : Min 21.381291 Max 2795.000440 CPU: 2.147 473,475c473,475 < Cycle: 269 Cost fn : Min 21.381291 Max 379.657124 CPU: 1.731 < Cycle: 270 Cost fn : Min 21.381291 Max 200.075055 CPU: 1.737 < Cycle: 271 Cost fn : Min 21.381291 Max 16913.396313 CPU: 1.744 --- > Cycle: 269 Cost fn : Min 21.381291 Max 379.657124 CPU: 2.156 > Cycle: 270 Cost fn : Min 21.381291 Max 200.075055 CPU: 2.164 > Cycle: 271 Cost fn : Min 21.381291 Max 16913.396313 CPU: 2.172 478,486c478,486 < Thus pmuta has also changed becoming 1.333333333333333E-002 < Cycle: 272 Cost fn : Min 21.381291 Max 2077.895254 CPU: 1.750 < Cycle: 273 Cost fn : Min 21.381291 Max 3626.663288 CPU: 1.757 < Cycle: 274 Cost fn : Min 21.381291 Max 120.354906 CPU: 1.764 < Cycle: 275 Cost fn : Min 21.381291 Max 407.148724 CPU: 1.769 < Cycle: 276 Cost fn : Min 21.381291 Max 74.662190 CPU: 1.775 < Cycle: 277 Cost fn : Min 21.381291 Max 31848.372972 CPU: 1.782 < Cycle: 278 Cost fn : Min 21.369219 Max 97.173908 CPU: 1.788 < Cycle: 279 Cost fn : Min 21.369219 Max 947.684962 CPU: 1.794 --- > Thus pmuta has also changed becoming 1.33333333333333342E-002 > Cycle: 272 Cost fn : Min 21.381291 Max 2077.895254 CPU: 2.181 > Cycle: 273 Cost fn : Min 21.381291 Max 3626.663288 CPU: 2.189 > Cycle: 274 Cost fn : Min 21.381291 Max 120.354906 CPU: 2.197 > Cycle: 275 Cost fn : Min 21.381291 Max 407.148724 CPU: 2.205 > Cycle: 276 Cost fn : Min 21.381291 Max 74.662190 CPU: 2.213 > Cycle: 277 Cost fn : Min 21.381291 Max 31848.372972 CPU: 2.221 > Cycle: 278 Cost fn : Min 21.369219 Max 97.173908 CPU: 2.229 > Cycle: 279 Cost fn : Min 21.369219 Max 947.684962 CPU: 2.237 489,497c489,497 < Thus pmuta has also changed becoming 1.111111111111111E-002 < Cycle: 280 Cost fn : Min 21.369219 Max 105.804763 CPU: 1.801 < Cycle: 281 Cost fn : Min 21.369219 Max 126.899245 CPU: 1.807 < Cycle: 282 Cost fn : Min 21.369219 Max 392.421724 CPU: 1.813 < Cycle: 283 Cost fn : Min 21.369219 Max 187.996221 CPU: 1.819 < Cycle: 284 Cost fn : Min 21.369219 Max 175.748516 CPU: 1.826 < Cycle: 285 Cost fn : Min 21.369219 Max 146.102474 CPU: 1.832 < Cycle: 286 Cost fn : Min 21.359165 Max 561.343788 CPU: 1.838 < Cycle: 287 Cost fn : Min 21.359165 Max 3491.332833 CPU: 1.845 --- > Thus pmuta has also changed becoming 1.11111111111111115E-002 > Cycle: 280 Cost fn : Min 21.369219 Max 105.804763 CPU: 2.245 > Cycle: 281 Cost fn : Min 21.369219 Max 126.899245 CPU: 2.253 > Cycle: 282 Cost fn : Min 21.369219 Max 392.421724 CPU: 2.261 > Cycle: 283 Cost fn : Min 21.369219 Max 187.996221 CPU: 2.269 > Cycle: 284 Cost fn : Min 21.369219 Max 175.748516 CPU: 2.276 > Cycle: 285 Cost fn : Min 21.369219 Max 146.102474 CPU: 2.284 > Cycle: 286 Cost fn : Min 21.359165 Max 561.343788 CPU: 2.292 > Cycle: 287 Cost fn : Min 21.359165 Max 3491.332833 CPU: 2.300 500,508c500,508 < Thus pmuta has also changed becoming 9.523809523809525E-003 < Cycle: 288 Cost fn : Min 21.359165 Max 2998.750910 CPU: 1.851 < Cycle: 289 Cost fn : Min 21.359165 Max 3776.049279 CPU: 1.857 < Cycle: 290 Cost fn : Min 21.359165 Max 617.909201 CPU: 1.864 < Cycle: 291 Cost fn : Min 21.359165 Max 119.586311 CPU: 1.870 < Cycle: 292 Cost fn : Min 21.311293 Max 1390.158025 CPU: 1.876 < Cycle: 293 Cost fn : Min 21.311293 Max 199.512016 CPU: 1.883 < Cycle: 294 Cost fn : Min 21.311293 Max 949.104329 CPU: 1.889 < Cycle: 295 Cost fn : Min 21.311293 Max 225.183829 CPU: 1.895 --- > Thus pmuta has also changed becoming 9.52380952380952467E-003 > Cycle: 288 Cost fn : Min 21.359165 Max 2998.750910 CPU: 2.309 > Cycle: 289 Cost fn : Min 21.359165 Max 3776.049279 CPU: 2.317 > Cycle: 290 Cost fn : Min 21.359165 Max 617.909201 CPU: 2.326 > Cycle: 291 Cost fn : Min 21.359165 Max 119.586311 CPU: 2.334 > Cycle: 292 Cost fn : Min 21.311293 Max 1390.158025 CPU: 2.342 > Cycle: 293 Cost fn : Min 21.311293 Max 199.512016 CPU: 2.350 > Cycle: 294 Cost fn : Min 21.311293 Max 949.104329 CPU: 2.358 > Cycle: 295 Cost fn : Min 21.311293 Max 225.183829 CPU: 2.366 511,516c511,516 < Thus pmuta has also changed becoming 8.333333333333333E-003 < Cycle: 296 Cost fn : Min 21.311293 Max 102.186631 CPU: 1.902 < Cycle: 297 Cost fn : Min 21.311293 Max 1287.282441 CPU: 1.908 < Cycle: 298 Cost fn : Min 21.311293 Max 2745.062542 CPU: 1.915 < Cycle: 299 Cost fn : Min 21.311293 Max 633.292248 CPU: 1.921 < Cycle: 300 Cost fn : Min 21.311293 Max 1297.636807 CPU: 1.927 --- > Thus pmuta has also changed becoming 8.33333333333333322E-003 > Cycle: 296 Cost fn : Min 21.311293 Max 102.186631 CPU: 2.374 > Cycle: 297 Cost fn : Min 21.311293 Max 1287.282441 CPU: 2.382 > Cycle: 298 Cost fn : Min 21.311293 Max 2745.062542 CPU: 2.390 > Cycle: 299 Cost fn : Min 21.311293 Max 633.292248 CPU: 2.397 > Cycle: 300 Cost fn : Min 21.311293 Max 1297.636807 CPU: 2.405 546c546 < Time for Global Optimiser = 1.9220 seconds --- > Time for Global Optimiser = 2.4018 seconds 584,669c584,651 < Cycle: 0 Energy: 8275.016148 Gnorm: 12319.399116 CPU: 1.924 < Cycle: 1 Energy: 3893.499772 Gnorm: 6031.497930 CPU: 1.925 < Cycle: 2 Energy: 2295.032964 Gnorm: 2936.532614 CPU: 1.926 < Cycle: 3 Energy: 1475.423046 Gnorm: 1878.555855 CPU: 1.927 < Cycle: 4 Energy: 1011.286117 Gnorm: 1262.280577 CPU: 1.929 < Cycle: 5 Energy: 654.451185 Gnorm: 841.491152 CPU: 1.930 < Cycle: 6 Energy: 433.786716 Gnorm: 567.715813 CPU: 1.931 < Cycle: 7 Energy: 241.009331 Gnorm: 370.734238 CPU: 1.932 < Cycle: 8 Energy: 74.622505 Gnorm: 215.828825 CPU: 1.934 < Cycle: 9 Energy: -162.187328 Gnorm: 17.087151 CPU: 1.936 < Cycle: 10 Energy: -172.116152 Gnorm: 12.310442 CPU: 1.936 < Cycle: 11 Energy: -181.229959 Gnorm: 9.063246 CPU: 1.938 < Cycle: 12 Energy: -186.597558 Gnorm: 5.848900 CPU: 1.938 < Cycle: 13 Energy: -189.261510 Gnorm: 3.402373 CPU: 1.939 < Cycle: 14 Energy: -191.084251 Gnorm: 5.273248 CPU: 1.940 < Cycle: 15 Energy: -195.129219 Gnorm: 1.427950 CPU: 1.941 < Cycle: 16 Energy: -195.302921 Gnorm: 0.978171 CPU: 1.942 < Cycle: 17 Energy: -195.481662 Gnorm: 0.868580 CPU: 1.943 < Cycle: 18 Energy: -195.621652 Gnorm: 1.204526 CPU: 1.944 < Cycle: 19 Energy: -195.952339 Gnorm: 1.955919 CPU: 1.945 < Cycle: 20 Energy: -196.310699 Gnorm: 1.489700 CPU: 1.946 < Cycle: 21 Energy: -197.080904 Gnorm: 3.125394 CPU: 1.947 < Cycle: 22 Energy: -198.053795 Gnorm: 2.473694 CPU: 1.947 < Cycle: 23 Energy: -201.066399 Gnorm: 4.643274 CPU: 1.949 < Cycle: 24 Energy: -202.603308 Gnorm: 3.577692 CPU: 1.949 < Cycle: 25 Energy: -204.124399 Gnorm: 2.163911 CPU: 1.950 < Cycle: 26 Energy: -205.153518 Gnorm: 1.425750 CPU: 1.951 < Cycle: 27 Energy: -205.398734 Gnorm: 0.818986 CPU: 1.952 < Cycle: 28 Energy: -205.597042 Gnorm: 0.918341 CPU: 1.953 < Cycle: 29 Energy: -205.814686 Gnorm: 0.770907 CPU: 1.954 < Cycle: 30 Energy: -205.903932 Gnorm: 0.602668 CPU: 1.954 < Cycle: 31 Energy: -205.991502 Gnorm: 0.623062 CPU: 1.955 < Cycle: 32 Energy: -206.271694 Gnorm: 0.804006 CPU: 1.956 < Cycle: 33 Energy: -206.799618 Gnorm: 1.312849 CPU: 1.957 < Cycle: 34 Energy: -207.546111 Gnorm: 1.216275 CPU: 1.958 < Cycle: 35 Energy: -207.829942 Gnorm: 1.049035 CPU: 1.959 < Cycle: 36 Energy: -208.038360 Gnorm: 0.581214 CPU: 1.960 < Cycle: 37 Energy: -208.087710 Gnorm: 0.411487 CPU: 1.960 < Cycle: 38 Energy: -208.142071 Gnorm: 0.261584 CPU: 1.961 < Cycle: 39 Energy: -208.156541 Gnorm: 0.232885 CPU: 1.962 < Cycle: 40 Energy: -208.164003 Gnorm: 0.205382 CPU: 1.963 < Cycle: 41 Energy: -208.276624 Gnorm: 0.870312 CPU: 1.965 < Cycle: 42 Energy: -208.867524 Gnorm: 1.967760 CPU: 1.966 < Cycle: 43 Energy: -210.798031 Gnorm: 2.827999 CPU: 1.967 < Cycle: 44 Energy: -215.497918 Gnorm: 2.388700 CPU: 1.969 < Cycle: 45 Energy: -217.464615 Gnorm: 0.931833 CPU: 1.970 < Cycle: 46 Energy: -217.650493 Gnorm: 0.810447 CPU: 1.970 < Cycle: 47 Energy: -217.781353 Gnorm: 0.219895 CPU: 1.971 < Cycle: 48 Energy: -217.789144 Gnorm: 0.127643 CPU: 1.972 < Cycle: 49 Energy: -217.804595 Gnorm: 0.193275 CPU: 1.973 < Cycle: 50 Energy: -217.813377 Gnorm: 0.231294 CPU: 1.974 < Cycle: 51 Energy: -217.860098 Gnorm: 0.326898 CPU: 1.975 < Cycle: 52 Energy: -217.923777 Gnorm: 0.524750 CPU: 1.976 < Cycle: 53 Energy: -218.062982 Gnorm: 0.699105 CPU: 1.977 < Cycle: 54 Energy: -218.174399 Gnorm: 0.547884 CPU: 1.978 < Cycle: 55 Energy: -218.366094 Gnorm: 0.771152 CPU: 1.979 < Cycle: 56 Energy: -218.589730 Gnorm: 0.544807 CPU: 1.980 < Cycle: 57 Energy: -218.692342 Gnorm: 0.502140 CPU: 1.981 < Cycle: 58 Energy: -218.724117 Gnorm: 0.157785 CPU: 1.981 < Cycle: 59 Energy: -218.729974 Gnorm: 0.104659 CPU: 1.982 < Cycle: 60 Energy: -218.731943 Gnorm: 0.105974 CPU: 1.983 < Cycle: 61 Energy: -218.742640 Gnorm: 0.133790 CPU: 1.984 < Cycle: 62 Energy: -218.755826 Gnorm: 0.239577 CPU: 1.985 < Cycle: 63 Energy: -218.794508 Gnorm: 0.433330 CPU: 1.986 < Cycle: 64 Energy: -218.892686 Gnorm: 0.360634 CPU: 1.987 < Cycle: 65 Energy: -219.023185 Gnorm: 0.699330 CPU: 1.988 < Cycle: 66 Energy: -219.509455 Gnorm: 1.140673 CPU: 1.989 < Cycle: 67 Energy: -220.021854 Gnorm: 1.298560 CPU: 1.990 < Cycle: 68 Energy: -221.072942 Gnorm: 1.123490 CPU: 1.991 < Cycle: 69 Energy: -221.351076 Gnorm: 0.809160 CPU: 1.992 < Cycle: 70 Energy: -221.445122 Gnorm: 0.413841 CPU: 1.993 < Cycle: 71 Energy: -221.509258 Gnorm: 0.290687 CPU: 1.994 < Cycle: 72 Energy: -221.543969 Gnorm: 0.278807 CPU: 1.995 < Cycle: 73 Energy: -221.563690 Gnorm: 0.042300 CPU: 1.996 < Cycle: 74 Energy: -221.563998 Gnorm: 0.024664 CPU: 1.996 < Cycle: 75 Energy: -221.564143 Gnorm: 0.011441 CPU: 1.997 < Cycle: 76 Energy: -221.564218 Gnorm: 0.010423 CPU: 1.998 < Cycle: 77 Energy: -221.564256 Gnorm: 0.005709 CPU: 1.999 < Cycle: 78 Energy: -221.564267 Gnorm: 0.003349 CPU: 2.000 < Cycle: 79 Energy: -221.564270 Gnorm: 0.002045 CPU: 2.001 < Cycle: 80 Energy: -221.564271 Gnorm: 0.001774 CPU: 2.001 < Cycle: 81 Energy: -221.564272 Gnorm: 0.001394 CPU: 2.002 < Cycle: 82 Energy: -221.564273 Gnorm: 0.001302 CPU: 2.003 < Cycle: 83 Energy: -221.564274 Gnorm: 0.001205 CPU: 2.004 < Cycle: 84 Energy: -221.564275 Gnorm: 0.001132 CPU: 2.004 < Cycle: 85 Energy: -221.564275 Gnorm: 0.001063 CPU: 2.005 --- > Cycle: 0 Energy: 8275.016148 Gnorm: 12319.399116 CPU: 2.403 > Cycle: 1 Energy: 3893.499772 Gnorm: 6031.497930 CPU: 2.405 > Cycle: 2 Energy: 2295.032964 Gnorm: 2936.532614 CPU: 2.407 > Cycle: 3 Energy: 1475.423046 Gnorm: 1878.555855 CPU: 2.408 > Cycle: 4 Energy: 1011.286117 Gnorm: 1262.280577 CPU: 2.410 > Cycle: 5 Energy: 654.451185 Gnorm: 841.491152 CPU: 2.411 > Cycle: 6 Energy: 433.786716 Gnorm: 567.715813 CPU: 2.413 > Cycle: 7 Energy: 241.009331 Gnorm: 370.734238 CPU: 2.415 > Cycle: 8 Energy: 74.622505 Gnorm: 215.828825 CPU: 2.417 > Cycle: 9 Energy: -162.187328 Gnorm: 17.087151 CPU: 2.419 > Cycle: 10 Energy: -172.116152 Gnorm: 12.310442 CPU: 2.420 > Cycle: 11 Energy: -181.229959 Gnorm: 9.063246 CPU: 2.421 > Cycle: 12 Energy: -186.597558 Gnorm: 5.848900 CPU: 2.423 > Cycle: 13 Energy: -189.261510 Gnorm: 3.402373 CPU: 2.424 > Cycle: 14 Energy: -191.084251 Gnorm: 5.273248 CPU: 2.425 > Cycle: 15 Energy: -195.129219 Gnorm: 1.427950 CPU: 2.426 > Cycle: 16 Energy: -195.302921 Gnorm: 0.978171 CPU: 2.427 > Cycle: 17 Energy: -195.481662 Gnorm: 0.868580 CPU: 2.428 > Cycle: 18 Energy: -195.621652 Gnorm: 1.204526 CPU: 2.429 > Cycle: 19 Energy: -195.952339 Gnorm: 1.955919 CPU: 2.431 > Cycle: 20 Energy: -196.310699 Gnorm: 1.489700 CPU: 2.432 > Cycle: 21 Energy: -197.080904 Gnorm: 3.125394 CPU: 2.433 > Cycle: 22 Energy: -198.053795 Gnorm: 2.473694 CPU: 2.434 > Cycle: 23 Energy: -201.066399 Gnorm: 4.643274 CPU: 2.436 > Cycle: 24 Energy: -202.603308 Gnorm: 3.577692 CPU: 2.437 > Cycle: 25 Energy: -204.124399 Gnorm: 2.163911 CPU: 2.438 > Cycle: 26 Energy: -205.153518 Gnorm: 1.425750 CPU: 2.439 > Cycle: 27 Energy: -205.398734 Gnorm: 0.818986 CPU: 2.440 > Cycle: 28 Energy: -205.597042 Gnorm: 0.918341 CPU: 2.441 > Cycle: 29 Energy: -205.814686 Gnorm: 0.770907 CPU: 2.442 > Cycle: 30 Energy: -205.903932 Gnorm: 0.602668 CPU: 2.443 > Cycle: 31 Energy: -205.991502 Gnorm: 0.623063 CPU: 2.444 > Cycle: 32 Energy: -206.271696 Gnorm: 0.804012 CPU: 2.446 > Cycle: 33 Energy: -206.799646 Gnorm: 1.312891 CPU: 2.447 > Cycle: 34 Energy: -207.546305 Gnorm: 1.216663 CPU: 2.448 > Cycle: 35 Energy: -207.830637 Gnorm: 1.051860 CPU: 2.449 > Cycle: 36 Energy: -208.041697 Gnorm: 0.598717 CPU: 2.450 > Cycle: 37 Energy: -208.098375 Gnorm: 0.502046 CPU: 2.451 > Cycle: 38 Energy: -208.310240 Gnorm: 1.049364 CPU: 2.453 > Cycle: 39 Energy: -209.997584 Gnorm: 2.955141 CPU: 2.455 > Cycle: 40 Energy: -216.132563 Gnorm: 3.126906 CPU: 2.457 > Cycle: 41 Energy: -217.394479 Gnorm: 1.166603 CPU: 2.458 > Cycle: 42 Energy: -217.731929 Gnorm: 0.594385 CPU: 2.459 > Cycle: 43 Energy: -217.782989 Gnorm: 0.270204 CPU: 2.460 > Cycle: 44 Energy: -217.839365 Gnorm: 0.470341 CPU: 2.462 > Cycle: 45 Energy: -218.064683 Gnorm: 0.568492 CPU: 2.463 > Cycle: 46 Energy: -218.486287 Gnorm: 0.927096 CPU: 2.465 > Cycle: 47 Energy: -219.274415 Gnorm: 1.194700 CPU: 2.466 > Cycle: 48 Energy: -220.137076 Gnorm: 1.275273 CPU: 2.467 > Cycle: 49 Energy: -220.714371 Gnorm: 1.121080 CPU: 2.468 > Cycle: 50 Energy: -221.066000 Gnorm: 0.756550 CPU: 2.469 > Cycle: 51 Energy: -221.295428 Gnorm: 0.641371 CPU: 2.470 > Cycle: 52 Energy: -221.533877 Gnorm: 0.224471 CPU: 2.472 > Cycle: 53 Energy: -221.539205 Gnorm: 0.151228 CPU: 2.473 > Cycle: 54 Energy: -221.551470 Gnorm: 0.125913 CPU: 2.474 > Cycle: 55 Energy: -221.557496 Gnorm: 0.140668 CPU: 2.475 > Cycle: 56 Energy: -221.563575 Gnorm: 0.066628 CPU: 2.476 > Cycle: 57 Energy: -221.564174 Gnorm: 0.015059 CPU: 2.477 > Cycle: 58 Energy: -221.564232 Gnorm: 0.010175 CPU: 2.478 > Cycle: 59 Energy: -221.564252 Gnorm: 0.005069 CPU: 2.479 > Cycle: 60 Energy: -221.564260 Gnorm: 0.003741 CPU: 2.480 > Cycle: 61 Energy: -221.564265 Gnorm: 0.003105 CPU: 2.481 > Cycle: 62 Energy: -221.564269 Gnorm: 0.002425 CPU: 2.482 > Cycle: 63 Energy: -221.564271 Gnorm: 0.002012 CPU: 2.483 > Cycle: 64 Energy: -221.564273 Gnorm: 0.001725 CPU: 2.484 > Cycle: 65 Energy: -221.564274 Gnorm: 0.001477 CPU: 2.485 > Cycle: 66 Energy: -221.564275 Gnorm: 0.001271 CPU: 2.486 > Cycle: 67 Energy: -221.564276 Gnorm: 0.001111 CPU: 2.487 675,676c657,658 < Final energy = -221.56427560 eV < Final Gnorm = 0.00099241 --- > Final energy = -221.56427635 eV > Final Gnorm = 0.00098461 681,684c663,666 < Interatomic potentials = 68.00484428 eV < Monopole - monopole (real) = -85.83098245 eV < Monopole - monopole (recip)= -203.73813743 eV < Monopole - monopole (total)= -289.56911988 eV --- > Interatomic potentials = 68.00484427 eV > Monopole - monopole (real) = -85.83098291 eV > Monopole - monopole (recip)= -203.73813770 eV > Monopole - monopole (total)= -289.56912062 eV 686c668 < Total lattice energy = -221.56427560 eV --- > Total lattice energy = -221.56427635 eV 698,702c680,684 < 2 Ti2 c 0.500002 0.500001 0.499748 0.000000 < 3 O1 c 0.690237 0.690209 0.999740 0.000000 < 4 O2 c 0.309775 0.309798 0.999740 0.000000 < 5 O3 c 0.190239 0.809794 0.499820 0.000000 < 6 O4 c 0.809770 0.190211 0.499820 0.000000 --- > 2 Ti2 c 0.499998 0.499989 0.500211 0.000000 > 3 O1 c 0.309802 0.690215 0.000211 0.000000 > 4 O2 c 0.690186 0.309727 0.000225 0.000000 > 5 O3 c 0.190190 0.190224 0.500155 0.000000 > 6 O4 c 0.809799 0.809729 0.500151 0.000000 712,716c694,698 < 2 Ti2 c 0.000179 0.000095 -0.006814 0.000000 < 3 O1 c -0.000288 -0.002404 -0.007014 0.000000 < 4 O2 c 0.001205 0.002883 -0.006993 0.000000 < 5 O3 c 0.003015 -0.000568 -0.004783 0.000000 < 6 O4 c -0.002282 0.000924 -0.004800 0.000000 --- > 2 Ti2 c -0.000208 -0.000940 0.005602 0.000000 > 3 O1 c 0.003149 -0.002503 0.005264 0.000000 > 4 O2 c -0.004520 -0.002517 0.006407 0.000000 > 5 O3 c -0.000638 0.001772 0.004374 0.000000 > 6 O4 c -0.000622 -0.005892 0.004042 0.000000 718c700 < Maximum abs 0.003015 0.002883 0.007014 0.000000 --- > Maximum abs 0.004520 0.005892 0.006407 0.000000 722c704 < Time to end of optimisation = 2.0070 seconds --- > Time to end of optimisation = 2.4888 seconds 733,736c715,718 < Interatomic potentials = 68.00484428 eV < Monopole - monopole (real) = -85.83098245 eV < Monopole - monopole (recip)= -203.73813743 eV < Monopole - monopole (total)= -289.56911988 eV --- > Interatomic potentials = 68.00484427 eV > Monopole - monopole (real) = -85.83098291 eV > Monopole - monopole (recip)= -203.73813770 eV > Monopole - monopole (total)= -289.56912062 eV 738c720 < Total lattice energy = -221.56427560 eV --- > Total lattice energy = -221.56427635 eV 760c742 < Cycle: 0 Energy: -221.564276 Gnorm: 0.000992 CPU: 2.007 --- > Cycle: 0 Energy: -221.564276 Gnorm: 0.000985 CPU: 2.489 766,767c748,749 < Final energy = -221.56427560 eV < Final Gnorm = 0.00099241 --- > Final energy = -221.56427635 eV > Final Gnorm = 0.00098461 772,775c754,757 < Interatomic potentials = 68.00484428 eV < Monopole - monopole (real) = -85.83098245 eV < Monopole - monopole (recip)= -203.73813743 eV < Monopole - monopole (total)= -289.56911988 eV --- > Interatomic potentials = 68.00484427 eV > Monopole - monopole (real) = -85.83098291 eV > Monopole - monopole (recip)= -203.73813770 eV > Monopole - monopole (total)= -289.56912062 eV 777c759 < Total lattice energy = -221.56427560 eV --- > Total lattice energy = -221.56427635 eV 789,793c771,775 < 2 Ti2 c 0.500002 0.500001 0.499748 0.000000 < 3 O1 c 0.690237 0.690209 0.999740 0.000000 < 4 O2 c 0.309775 0.309798 0.999740 0.000000 < 5 O3 c 0.190239 0.809794 0.499820 0.000000 < 6 O4 c 0.809770 0.190211 0.499820 0.000000 --- > 2 Ti2 c 0.499998 0.499989 0.500211 0.000000 > 3 O1 c 0.309802 0.690215 0.000211 0.000000 > 4 O2 c 0.690186 0.309727 0.000225 0.000000 > 5 O3 c 0.190190 0.190224 0.500155 0.000000 > 6 O4 c 0.809799 0.809729 0.500151 0.000000 803,807c785,789 < 2 Ti2 c 0.000179 0.000095 -0.006814 0.000000 < 3 O1 c -0.000288 -0.002404 -0.007014 0.000000 < 4 O2 c 0.001205 0.002883 -0.006993 0.000000 < 5 O3 c 0.003015 -0.000568 -0.004783 0.000000 < 6 O4 c -0.002282 0.000924 -0.004800 0.000000 --- > 2 Ti2 c -0.000208 -0.000940 0.005602 0.000000 > 3 O1 c 0.003149 -0.002503 0.005264 0.000000 > 4 O2 c -0.004520 -0.002517 0.006407 0.000000 > 5 O3 c -0.000638 0.001772 0.004374 0.000000 > 6 O4 c -0.000622 -0.005892 0.004042 0.000000 809c791 < Maximum abs 0.003015 0.002883 0.007014 0.000000 --- > Maximum abs 0.004520 0.005892 0.006407 0.000000 813c795 < Time to end of optimisation = 2.0070 seconds --- > Time to end of optimisation = 2.4899 seconds 857,864c839,846 < Thus pmuta has also changed becoming 7.575757575757576E-003 < Cycle: 1 Cost fn : Min 252.937699 Max 4039.478943 CPU: 2.088 < Cycle: 2 Cost fn : Min 252.937699 Max 910.675436 CPU: 2.115 < Cycle: 3 Cost fn : Min 225.893481 Max 2743.877342 CPU: 2.138 < Cycle: 4 Cost fn : Min 225.893481 Max 1053.753955 CPU: 2.161 < Cycle: 5 Cost fn : Min 225.893481 Max 9455.097843 CPU: 2.184 < Cycle: 6 Cost fn : Min 225.893481 Max 12726.785366 CPU: 2.207 < Cycle: 7 Cost fn : Min 225.893481 Max 817.294284 CPU: 2.230 --- > Thus pmuta has also changed becoming 7.57575757575757597E-003 > Cycle: 1 Cost fn : Min 252.937699 Max 4039.478943 CPU: 2.549 > Cycle: 2 Cost fn : Min 252.937699 Max 910.675436 CPU: 2.577 > Cycle: 3 Cost fn : Min 225.893481 Max 2743.877342 CPU: 2.605 > Cycle: 4 Cost fn : Min 225.893481 Max 1053.753955 CPU: 2.632 > Cycle: 5 Cost fn : Min 225.893481 Max 9455.097843 CPU: 2.660 > Cycle: 6 Cost fn : Min 225.893481 Max 12726.785366 CPU: 2.688 > Cycle: 7 Cost fn : Min 225.893481 Max 817.294284 CPU: 2.716 867,875c849,857 < Thus pmuta has also changed becoming 6.060606060606061E-003 < Cycle: 8 Cost fn : Min 225.893481 Max 445.848243 CPU: 2.253 < Cycle: 9 Cost fn : Min 224.654361 Max 6357.494973 CPU: 2.276 < Cycle: 10 Cost fn : Min 223.089553 Max 2758.397480 CPU: 2.299 < Cycle: 11 Cost fn : Min 212.654715 Max 382.224610 CPU: 2.322 < Cycle: 12 Cost fn : Min 210.551201 Max 9116.869610 CPU: 2.345 < Cycle: 13 Cost fn : Min 210.551201 Max 5868.224265 CPU: 2.368 < Cycle: 14 Cost fn : Min 210.377570 Max 4023.085651 CPU: 2.391 < Cycle: 15 Cost fn : Min 202.352943 Max 418.008788 CPU: 2.414 --- > Thus pmuta has also changed becoming 6.06060606060606060E-003 > Cycle: 8 Cost fn : Min 225.893481 Max 445.848243 CPU: 2.744 > Cycle: 9 Cost fn : Min 224.654361 Max 6357.494973 CPU: 2.772 > Cycle: 10 Cost fn : Min 223.089553 Max 2758.397480 CPU: 2.799 > Cycle: 11 Cost fn : Min 212.654715 Max 382.224610 CPU: 2.827 > Cycle: 12 Cost fn : Min 210.551201 Max 9116.869610 CPU: 2.855 > Cycle: 13 Cost fn : Min 210.551201 Max 5868.224265 CPU: 2.883 > Cycle: 14 Cost fn : Min 210.377570 Max 4023.085651 CPU: 2.911 > Cycle: 15 Cost fn : Min 202.352943 Max 418.008788 CPU: 2.939 878,886c860,868 < Thus pmuta has also changed becoming 5.050505050505051E-003 < Cycle: 16 Cost fn : Min 202.352943 Max 388.978411 CPU: 2.437 < Cycle: 17 Cost fn : Min 202.352943 Max 444.706395 CPU: 2.460 < Cycle: 18 Cost fn : Min 201.866968 Max 3319.645726 CPU: 2.484 < Cycle: 19 Cost fn : Min 201.866968 Max 7294.501906 CPU: 2.507 < Cycle: 20 Cost fn : Min 199.912023 Max 389.182766 CPU: 2.530 < Cycle: 21 Cost fn : Min 199.912023 Max 402.054588 CPU: 2.553 < Cycle: 22 Cost fn : Min 198.068920 Max 3554.881624 CPU: 2.577 < Cycle: 23 Cost fn : Min 198.068920 Max 1875.226685 CPU: 2.600 --- > Thus pmuta has also changed becoming 5.05050505050505093E-003 > Cycle: 16 Cost fn : Min 202.352943 Max 388.978411 CPU: 2.967 > Cycle: 17 Cost fn : Min 202.352943 Max 444.706395 CPU: 2.996 > Cycle: 18 Cost fn : Min 201.866968 Max 3319.645726 CPU: 3.023 > Cycle: 19 Cost fn : Min 201.866968 Max 7294.501906 CPU: 3.051 > Cycle: 20 Cost fn : Min 199.912023 Max 389.182766 CPU: 3.080 > Cycle: 21 Cost fn : Min 199.912023 Max 402.054588 CPU: 3.108 > Cycle: 22 Cost fn : Min 198.068920 Max 3554.881624 CPU: 3.136 > Cycle: 23 Cost fn : Min 198.068920 Max 1875.226685 CPU: 3.165 889,897c871,879 < Thus pmuta has also changed becoming 4.329004329004329E-003 < Cycle: 24 Cost fn : Min 198.068920 Max 2740.422692 CPU: 2.623 < Cycle: 25 Cost fn : Min 197.695296 Max 2784.946559 CPU: 2.646 < Cycle: 26 Cost fn : Min 195.535376 Max 15698.402213 CPU: 2.670 < Cycle: 27 Cost fn : Min 195.535376 Max 562.912603 CPU: 2.693 < Cycle: 28 Cost fn : Min 193.671769 Max 659.511563 CPU: 2.717 < Cycle: 29 Cost fn : Min 193.671769 Max 9332.740836 CPU: 2.740 < Cycle: 30 Cost fn : Min 193.671769 Max 5592.379378 CPU: 2.764 < Cycle: 31 Cost fn : Min 193.671769 Max 6702.923678 CPU: 2.787 --- > Thus pmuta has also changed becoming 4.32900432900432900E-003 > Cycle: 24 Cost fn : Min 198.068920 Max 2740.422692 CPU: 3.195 > Cycle: 25 Cost fn : Min 197.695296 Max 2784.946559 CPU: 3.223 > Cycle: 26 Cost fn : Min 195.535376 Max 15698.402213 CPU: 3.251 > Cycle: 27 Cost fn : Min 195.535376 Max 562.912603 CPU: 3.279 > Cycle: 28 Cost fn : Min 193.671769 Max 659.511563 CPU: 3.307 > Cycle: 29 Cost fn : Min 193.671769 Max 9332.740836 CPU: 3.336 > Cycle: 30 Cost fn : Min 193.671769 Max 5592.379378 CPU: 3.364 > Cycle: 31 Cost fn : Min 193.671769 Max 6702.923678 CPU: 3.393 900,1169c882,1151 < Thus pmuta has also changed becoming 3.787878787878788E-003 < Cycle: 32 Cost fn : Min 193.671769 Max 3611.737504 CPU: 2.810 < Cycle: 33 Cost fn : Min 193.529971 Max 623.634424 CPU: 2.834 < Cycle: 34 Cost fn : Min 193.529971 Max 6205.754433 CPU: 2.857 < Cycle: 35 Cost fn : Min 192.040791 Max 2296.278049 CPU: 2.880 < Cycle: 36 Cost fn : Min 192.040791 Max 2392.227726 CPU: 2.904 < Cycle: 37 Cost fn : Min 192.040791 Max 1466.566532 CPU: 2.927 < Cycle: 38 Cost fn : Min 191.891009 Max 387.787502 CPU: 2.951 < Cycle: 39 Cost fn : Min 190.817460 Max 2355.365176 CPU: 2.974 < Cycle: 40 Cost fn : Min 188.958200 Max 958.298048 CPU: 2.998 < Cycle: 41 Cost fn : Min 188.958200 Max 5286.184207 CPU: 3.021 < Cycle: 42 Cost fn : Min 188.958200 Max 1288.504181 CPU: 3.045 < Cycle: 43 Cost fn : Min 188.958200 Max 2477.716468 CPU: 3.068 < Cycle: 44 Cost fn : Min 188.958200 Max 964.917279 CPU: 3.091 < Cycle: 45 Cost fn : Min 188.598458 Max 1853.161633 CPU: 3.115 < Cycle: 46 Cost fn : Min 187.637844 Max 518.108224 CPU: 3.138 < Cycle: 47 Cost fn : Min 187.637844 Max 5513.990701 CPU: 3.162 < Cycle: 48 Cost fn : Min 187.637844 Max 349.134450 CPU: 3.185 < Cycle: 49 Cost fn : Min 187.637844 Max 292.071558 CPU: 3.209 < Cycle: 50 Cost fn : Min 183.659640 Max 372.533472 CPU: 3.232 < Cycle: 51 Cost fn : Min 183.659640 Max 306.477281 CPU: 3.255 < Cycle: 52 Cost fn : Min 183.659640 Max 1396.002391 CPU: 3.279 < Cycle: 53 Cost fn : Min 183.659640 Max 9911.374558 CPU: 3.302 < Cycle: 54 Cost fn : Min 182.906768 Max 314.325967 CPU: 3.326 < Cycle: 55 Cost fn : Min 182.906768 Max 974.591589 CPU: 3.349 < Cycle: 56 Cost fn : Min 182.868269 Max 517.636191 CPU: 3.373 < Cycle: 57 Cost fn : Min 182.868269 Max 2600.531971 CPU: 3.396 < Cycle: 58 Cost fn : Min 182.868269 Max 666.927047 CPU: 3.419 < Cycle: 59 Cost fn : Min 180.943430 Max 879.032313 CPU: 3.443 < Cycle: 60 Cost fn : Min 180.283483 Max 2275.456101 CPU: 3.466 < Cycle: 61 Cost fn : Min 179.961592 Max 1185.503792 CPU: 3.490 < Cycle: 62 Cost fn : Min 179.961592 Max 4746.788600 CPU: 3.513 < Cycle: 63 Cost fn : Min 179.961592 Max 3995.316519 CPU: 3.536 < Cycle: 64 Cost fn : Min 179.961592 Max 724.169950 CPU: 3.560 < Cycle: 65 Cost fn : Min 179.961592 Max 780.576594 CPU: 3.583 < Cycle: 66 Cost fn : Min 179.961592 Max 9217.912750 CPU: 3.607 < Cycle: 67 Cost fn : Min 179.938024 Max 442.827545 CPU: 3.630 < Cycle: 68 Cost fn : Min 178.898861 Max 1659.333568 CPU: 3.654 < Cycle: 69 Cost fn : Min 178.898861 Max 1116.458892 CPU: 3.677 < Cycle: 70 Cost fn : Min 178.898861 Max 640.369204 CPU: 3.701 < Cycle: 71 Cost fn : Min 177.797030 Max 8865.879465 CPU: 3.725 < Cycle: 72 Cost fn : Min 177.797030 Max 1240.617489 CPU: 3.748 < Cycle: 73 Cost fn : Min 176.844836 Max 445.766035 CPU: 3.771 < Cycle: 74 Cost fn : Min 176.844836 Max 1930.052126 CPU: 3.795 < Cycle: 75 Cost fn : Min 176.844836 Max 578.315118 CPU: 3.818 < Cycle: 76 Cost fn : Min 176.844836 Max 609.099161 CPU: 3.842 < Cycle: 77 Cost fn : Min 176.844836 Max 805.423393 CPU: 3.865 < Cycle: 78 Cost fn : Min 175.416209 Max 253.512276 CPU: 3.889 < Cycle: 79 Cost fn : Min 175.416209 Max 330.770234 CPU: 3.912 < Cycle: 80 Cost fn : Min 173.867463 Max 1318.473042 CPU: 3.935 < Cycle: 81 Cost fn : Min 173.867463 Max 395.782400 CPU: 3.959 < Cycle: 82 Cost fn : Min 173.867463 Max 877.341913 CPU: 3.982 < Cycle: 83 Cost fn : Min 173.859598 Max 7431.069789 CPU: 4.006 < Cycle: 84 Cost fn : Min 173.793243 Max 1201.490972 CPU: 4.029 < Cycle: 85 Cost fn : Min 173.793243 Max 918.299096 CPU: 4.053 < Cycle: 86 Cost fn : Min 173.698291 Max 502.437463 CPU: 4.076 < Cycle: 87 Cost fn : Min 173.252522 Max 13151.506086 CPU: 4.100 < Cycle: 88 Cost fn : Min 173.252522 Max 784.372737 CPU: 4.123 < Cycle: 89 Cost fn : Min 173.252522 Max 1671.955376 CPU: 4.146 < Cycle: 90 Cost fn : Min 173.252522 Max 410.712150 CPU: 4.170 < Cycle: 91 Cost fn : Min 173.128601 Max 491.386233 CPU: 4.193 < Cycle: 92 Cost fn : Min 172.973381 Max 313.947706 CPU: 4.217 < Cycle: 93 Cost fn : Min 172.973381 Max 2891.962648 CPU: 4.240 < Cycle: 94 Cost fn : Min 172.670332 Max 4070.080069 CPU: 4.264 < Cycle: 95 Cost fn : Min 172.670332 Max 3675.917430 CPU: 4.287 < Cycle: 96 Cost fn : Min 172.460086 Max 1810.837460 CPU: 4.310 < Cycle: 97 Cost fn : Min 172.460086 Max 1736.157271 CPU: 4.334 < Cycle: 98 Cost fn : Min 171.835981 Max 322.422465 CPU: 4.357 < Cycle: 99 Cost fn : Min 171.835981 Max 304.592909 CPU: 4.381 < Cycle: 100 Cost fn : Min 171.835981 Max 5769.343335 CPU: 4.404 < Cycle: 101 Cost fn : Min 171.835981 Max 8224.451568 CPU: 4.428 < Cycle: 102 Cost fn : Min 171.835981 Max 1326.298356 CPU: 4.451 < Cycle: 103 Cost fn : Min 171.835981 Max 2720.260958 CPU: 4.474 < Cycle: 104 Cost fn : Min 171.835981 Max 7688.152935 CPU: 4.498 < Cycle: 105 Cost fn : Min 171.835981 Max 952.342670 CPU: 4.521 < Cycle: 106 Cost fn : Min 171.835981 Max 296.704327 CPU: 4.545 < Cycle: 107 Cost fn : Min 171.835981 Max 2143.049956 CPU: 4.568 < Cycle: 108 Cost fn : Min 171.835981 Max 1125.147295 CPU: 4.591 < Cycle: 109 Cost fn : Min 171.835981 Max 2036.791992 CPU: 4.615 < Cycle: 110 Cost fn : Min 171.801602 Max 1937.138349 CPU: 4.638 < Cycle: 111 Cost fn : Min 171.801602 Max 5175.527122 CPU: 4.662 < Cycle: 112 Cost fn : Min 171.801602 Max 3902.455433 CPU: 4.685 < Cycle: 113 Cost fn : Min 171.801602 Max 532.979196 CPU: 4.709 < Cycle: 114 Cost fn : Min 171.801602 Max 605.276377 CPU: 4.733 < Cycle: 115 Cost fn : Min 171.801602 Max 1994.693579 CPU: 4.756 < Cycle: 116 Cost fn : Min 171.801602 Max 429.707280 CPU: 4.779 < Cycle: 117 Cost fn : Min 171.801602 Max 468.264703 CPU: 4.803 < Cycle: 118 Cost fn : Min 171.457882 Max 351.184816 CPU: 4.826 < Cycle: 119 Cost fn : Min 171.457882 Max 382.914891 CPU: 4.850 < Cycle: 120 Cost fn : Min 171.457882 Max 2172.478683 CPU: 4.873 < Cycle: 121 Cost fn : Min 171.457882 Max 1103.408018 CPU: 4.897 < Cycle: 122 Cost fn : Min 171.457882 Max 4544.929430 CPU: 4.921 < Cycle: 123 Cost fn : Min 171.250801 Max 641.702484 CPU: 4.945 < Cycle: 124 Cost fn : Min 171.250801 Max 14980.158281 CPU: 4.968 < Cycle: 125 Cost fn : Min 171.250801 Max 7617.884511 CPU: 4.992 < Cycle: 126 Cost fn : Min 171.250801 Max 1343.028467 CPU: 5.015 < Cycle: 127 Cost fn : Min 171.250801 Max 798.176573 CPU: 5.038 < Cycle: 128 Cost fn : Min 171.250801 Max 459.675084 CPU: 5.062 < Cycle: 129 Cost fn : Min 171.250801 Max 458.325944 CPU: 5.085 < Cycle: 130 Cost fn : Min 171.250801 Max 1039.852724 CPU: 5.109 < Cycle: 131 Cost fn : Min 171.217048 Max 332.688033 CPU: 5.132 < Cycle: 132 Cost fn : Min 171.217048 Max 1126.626692 CPU: 5.156 < Cycle: 133 Cost fn : Min 171.217048 Max 1846.318537 CPU: 5.179 < Cycle: 134 Cost fn : Min 171.173391 Max 6886.413159 CPU: 5.202 < Cycle: 135 Cost fn : Min 171.173391 Max 1921.538119 CPU: 5.226 < Cycle: 136 Cost fn : Min 171.173391 Max 595.615430 CPU: 5.249 < Cycle: 137 Cost fn : Min 171.041531 Max 1023.389035 CPU: 5.273 < Cycle: 138 Cost fn : Min 171.041531 Max 1553.155849 CPU: 5.296 < Cycle: 139 Cost fn : Min 170.756951 Max 1835.386724 CPU: 5.320 < Cycle: 140 Cost fn : Min 170.756951 Max 477.395755 CPU: 5.343 < Cycle: 141 Cost fn : Min 170.756951 Max 300.204840 CPU: 5.366 < Cycle: 142 Cost fn : Min 170.496765 Max 4909.256955 CPU: 5.390 < Cycle: 143 Cost fn : Min 170.496765 Max 2044.621257 CPU: 5.413 < Cycle: 144 Cost fn : Min 170.496765 Max 416.166817 CPU: 5.437 < Cycle: 145 Cost fn : Min 170.496765 Max 401.788851 CPU: 5.460 < Cycle: 146 Cost fn : Min 170.496765 Max 303.094675 CPU: 5.484 < Cycle: 147 Cost fn : Min 170.496765 Max 2802.517398 CPU: 5.507 < Cycle: 148 Cost fn : Min 170.333004 Max 3000.529104 CPU: 5.531 < Cycle: 149 Cost fn : Min 170.333004 Max 478.445206 CPU: 5.554 < Cycle: 150 Cost fn : Min 170.333004 Max 270.059921 CPU: 5.578 < Cycle: 151 Cost fn : Min 170.333004 Max 337.564488 CPU: 5.601 < Cycle: 152 Cost fn : Min 170.333004 Max 948.568084 CPU: 5.626 < Cycle: 153 Cost fn : Min 170.333004 Max 474.904067 CPU: 5.653 < Cycle: 154 Cost fn : Min 169.561798 Max 332.629892 CPU: 5.679 < Cycle: 155 Cost fn : Min 169.561798 Max 381.245703 CPU: 5.705 < Cycle: 156 Cost fn : Min 169.561798 Max 1504.028162 CPU: 5.731 < Cycle: 157 Cost fn : Min 169.561798 Max 426.398351 CPU: 5.758 < Cycle: 158 Cost fn : Min 169.561798 Max 2804.959675 CPU: 5.785 < Cycle: 159 Cost fn : Min 169.561798 Max 3369.037213 CPU: 5.812 < Cycle: 160 Cost fn : Min 169.561798 Max 1664.996782 CPU: 5.838 < Cycle: 161 Cost fn : Min 169.561798 Max 10150.689023 CPU: 5.865 < Cycle: 162 Cost fn : Min 169.561798 Max 446.780879 CPU: 5.892 < Cycle: 163 Cost fn : Min 169.561798 Max 358.672808 CPU: 5.918 < Cycle: 164 Cost fn : Min 169.561798 Max 658.434281 CPU: 5.943 < Cycle: 165 Cost fn : Min 169.561798 Max 1868.516481 CPU: 5.967 < Cycle: 166 Cost fn : Min 169.561798 Max 917.295574 CPU: 5.990 < Cycle: 167 Cost fn : Min 169.561798 Max 700.822415 CPU: 6.014 < Cycle: 168 Cost fn : Min 169.561798 Max 12204.214052 CPU: 6.037 < Cycle: 169 Cost fn : Min 169.479242 Max 491.251440 CPU: 6.060 < Cycle: 170 Cost fn : Min 169.479242 Max 454.309400 CPU: 6.084 < Cycle: 171 Cost fn : Min 169.439442 Max 393.485429 CPU: 6.107 < Cycle: 172 Cost fn : Min 169.439442 Max 5547.953547 CPU: 6.131 < Cycle: 173 Cost fn : Min 169.439442 Max 601.066998 CPU: 6.154 < Cycle: 174 Cost fn : Min 169.439442 Max 723.355790 CPU: 6.178 < Cycle: 175 Cost fn : Min 169.359521 Max 432.370703 CPU: 6.201 < Cycle: 176 Cost fn : Min 169.334183 Max 3738.862551 CPU: 6.225 < Cycle: 177 Cost fn : Min 169.334183 Max 855.500182 CPU: 6.248 < Cycle: 178 Cost fn : Min 169.334183 Max 3122.772961 CPU: 6.271 < Cycle: 179 Cost fn : Min 169.312771 Max 5734.609703 CPU: 6.295 < Cycle: 180 Cost fn : Min 169.312771 Max 656.701883 CPU: 6.318 < Cycle: 181 Cost fn : Min 169.266890 Max 1385.751730 CPU: 6.342 < Cycle: 182 Cost fn : Min 169.080531 Max 6727.759964 CPU: 6.365 < Cycle: 183 Cost fn : Min 169.059120 Max 784.463781 CPU: 6.388 < Cycle: 184 Cost fn : Min 169.059120 Max 2154.066399 CPU: 6.412 < Cycle: 185 Cost fn : Min 168.971808 Max 293.721739 CPU: 6.435 < Cycle: 186 Cost fn : Min 168.971808 Max 819.601375 CPU: 6.459 < Cycle: 187 Cost fn : Min 168.944001 Max 820.230973 CPU: 6.482 < Cycle: 188 Cost fn : Min 168.944001 Max 365.391699 CPU: 6.506 < Cycle: 189 Cost fn : Min 168.620755 Max 2379.037523 CPU: 6.529 < Cycle: 190 Cost fn : Min 168.620755 Max 1304.976792 CPU: 6.552 < Cycle: 191 Cost fn : Min 168.616626 Max 636.281992 CPU: 6.576 < Cycle: 192 Cost fn : Min 168.616626 Max 1853.655100 CPU: 6.599 < Cycle: 193 Cost fn : Min 168.510464 Max 11693.519064 CPU: 6.623 < Cycle: 194 Cost fn : Min 168.396908 Max 558.496859 CPU: 6.646 < Cycle: 195 Cost fn : Min 168.396908 Max 736.000414 CPU: 6.670 < Cycle: 196 Cost fn : Min 168.396908 Max 7742.708220 CPU: 6.693 < Cycle: 197 Cost fn : Min 168.396908 Max 2057.585360 CPU: 6.717 < Cycle: 198 Cost fn : Min 168.396908 Max 594.751867 CPU: 6.740 < Cycle: 199 Cost fn : Min 168.320020 Max 3842.786589 CPU: 6.763 < Cycle: 200 Cost fn : Min 168.320020 Max 784.811853 CPU: 6.787 < Cycle: 201 Cost fn : Min 168.320020 Max 363.870073 CPU: 6.810 < Cycle: 202 Cost fn : Min 168.244203 Max 8782.244351 CPU: 6.834 < Cycle: 203 Cost fn : Min 168.244203 Max 2087.807149 CPU: 6.857 < Cycle: 204 Cost fn : Min 168.244203 Max 572.994468 CPU: 6.881 < Cycle: 205 Cost fn : Min 168.244203 Max 4379.758174 CPU: 6.904 < Cycle: 206 Cost fn : Min 168.186810 Max 690.807282 CPU: 6.928 < Cycle: 207 Cost fn : Min 167.879551 Max 4396.955181 CPU: 6.951 < Cycle: 208 Cost fn : Min 167.879551 Max 8112.977633 CPU: 6.975 < Cycle: 209 Cost fn : Min 167.879551 Max 3707.351005 CPU: 6.998 < Cycle: 210 Cost fn : Min 167.879551 Max 1295.255826 CPU: 7.022 < Cycle: 211 Cost fn : Min 167.878786 Max 560.770509 CPU: 7.045 < Cycle: 212 Cost fn : Min 167.831796 Max 488.530087 CPU: 7.069 < Cycle: 213 Cost fn : Min 167.831796 Max 529.172918 CPU: 7.092 < Cycle: 214 Cost fn : Min 167.831796 Max 505.736777 CPU: 7.115 < Cycle: 215 Cost fn : Min 167.330469 Max 487.043180 CPU: 7.139 < Cycle: 216 Cost fn : Min 167.330469 Max 5179.470663 CPU: 7.162 < Cycle: 217 Cost fn : Min 167.330469 Max 2891.130139 CPU: 7.186 < Cycle: 218 Cost fn : Min 166.688761 Max 1012.939182 CPU: 7.209 < Cycle: 219 Cost fn : Min 166.688761 Max 7690.079352 CPU: 7.233 < Cycle: 220 Cost fn : Min 166.688761 Max 2851.409444 CPU: 7.256 < Cycle: 221 Cost fn : Min 166.688761 Max 264.594642 CPU: 7.280 < Cycle: 222 Cost fn : Min 166.485251 Max 362.653085 CPU: 7.303 < Cycle: 223 Cost fn : Min 166.485251 Max 3119.897802 CPU: 7.326 < Cycle: 224 Cost fn : Min 166.256385 Max 637.595937 CPU: 7.350 < Cycle: 225 Cost fn : Min 166.256385 Max 670.241080 CPU: 7.373 < Cycle: 226 Cost fn : Min 166.256385 Max 426.213019 CPU: 7.397 < Cycle: 227 Cost fn : Min 165.758947 Max 333.095874 CPU: 7.420 < Cycle: 228 Cost fn : Min 165.753620 Max 2543.368831 CPU: 7.444 < Cycle: 229 Cost fn : Min 165.427824 Max 333.474226 CPU: 7.467 < Cycle: 230 Cost fn : Min 165.003347 Max 326.687706 CPU: 7.491 < Cycle: 231 Cost fn : Min 165.003347 Max 451.844896 CPU: 7.514 < Cycle: 232 Cost fn : Min 165.003347 Max 5333.845094 CPU: 7.537 < Cycle: 233 Cost fn : Min 165.003347 Max 4544.039742 CPU: 7.561 < Cycle: 234 Cost fn : Min 165.003347 Max 253.863754 CPU: 7.584 < Cycle: 235 Cost fn : Min 164.313548 Max 781.686182 CPU: 7.608 < Cycle: 236 Cost fn : Min 164.313548 Max 2258.137980 CPU: 7.631 < Cycle: 237 Cost fn : Min 164.313548 Max 1943.614207 CPU: 7.655 < Cycle: 238 Cost fn : Min 164.279975 Max 1320.423712 CPU: 7.678 < Cycle: 239 Cost fn : Min 164.279975 Max 14073.995775 CPU: 7.701 < Cycle: 240 Cost fn : Min 163.759490 Max 8620.230271 CPU: 7.725 < Cycle: 241 Cost fn : Min 163.759490 Max 9771.483552 CPU: 7.748 < Cycle: 242 Cost fn : Min 163.759490 Max 5865.413955 CPU: 7.772 < Cycle: 243 Cost fn : Min 163.737775 Max 1740.915207 CPU: 7.795 < Cycle: 244 Cost fn : Min 163.737775 Max 6222.183562 CPU: 7.818 < Cycle: 245 Cost fn : Min 163.737775 Max 7608.787850 CPU: 7.842 < Cycle: 246 Cost fn : Min 163.737775 Max 4585.041918 CPU: 7.865 < Cycle: 247 Cost fn : Min 163.737775 Max 8669.396151 CPU: 7.889 < Cycle: 248 Cost fn : Min 163.700376 Max 736.158274 CPU: 7.912 < Cycle: 249 Cost fn : Min 163.681962 Max 768.036249 CPU: 7.935 < Cycle: 250 Cost fn : Min 163.681962 Max 1214.785752 CPU: 7.959 < Cycle: 251 Cost fn : Min 163.681962 Max 578.964115 CPU: 7.983 < Cycle: 252 Cost fn : Min 163.681962 Max 12059.903865 CPU: 8.006 < Cycle: 253 Cost fn : Min 163.681962 Max 1087.941212 CPU: 8.030 < Cycle: 254 Cost fn : Min 163.681962 Max 9004.799818 CPU: 8.053 < Cycle: 255 Cost fn : Min 163.653127 Max 1803.924356 CPU: 8.077 < Cycle: 256 Cost fn : Min 163.653127 Max 802.234018 CPU: 8.100 < Cycle: 257 Cost fn : Min 163.653127 Max 294.729056 CPU: 8.123 < Cycle: 258 Cost fn : Min 163.653127 Max 3065.491887 CPU: 8.147 < Cycle: 259 Cost fn : Min 163.576339 Max 300.363176 CPU: 8.170 < Cycle: 260 Cost fn : Min 163.576339 Max 5649.576785 CPU: 8.194 < Cycle: 261 Cost fn : Min 163.576339 Max 1704.324562 CPU: 8.217 < Cycle: 262 Cost fn : Min 163.560226 Max 1002.489805 CPU: 8.241 < Cycle: 263 Cost fn : Min 163.560226 Max 3249.555702 CPU: 8.264 < Cycle: 264 Cost fn : Min 159.735799 Max 3590.196974 CPU: 8.287 < Cycle: 265 Cost fn : Min 159.735799 Max 3075.071324 CPU: 8.311 < Cycle: 266 Cost fn : Min 159.735799 Max 8229.762074 CPU: 8.334 < Cycle: 267 Cost fn : Min 159.735799 Max 517.651483 CPU: 8.358 < Cycle: 268 Cost fn : Min 159.517904 Max 813.945118 CPU: 8.381 < Cycle: 269 Cost fn : Min 159.517904 Max 5435.894702 CPU: 8.405 < Cycle: 270 Cost fn : Min 159.517904 Max 309.244572 CPU: 8.428 < Cycle: 271 Cost fn : Min 159.247494 Max 7671.623857 CPU: 8.451 < Cycle: 272 Cost fn : Min 159.128833 Max 542.905182 CPU: 8.475 < Cycle: 273 Cost fn : Min 159.128833 Max 2612.933442 CPU: 8.498 < Cycle: 274 Cost fn : Min 159.128833 Max 3663.682688 CPU: 8.522 < Cycle: 275 Cost fn : Min 159.128833 Max 729.755277 CPU: 8.545 < Cycle: 276 Cost fn : Min 159.128833 Max 2280.365981 CPU: 8.569 < Cycle: 277 Cost fn : Min 159.128833 Max 415.952442 CPU: 8.592 < Cycle: 278 Cost fn : Min 159.128833 Max 809.428496 CPU: 8.616 < Cycle: 279 Cost fn : Min 158.825810 Max 457.685359 CPU: 8.639 < Cycle: 280 Cost fn : Min 158.749902 Max 746.098049 CPU: 8.662 < Cycle: 281 Cost fn : Min 158.749902 Max 1556.286643 CPU: 8.686 < Cycle: 282 Cost fn : Min 158.516434 Max 245.789641 CPU: 8.709 < Cycle: 283 Cost fn : Min 158.516434 Max 5868.737527 CPU: 8.733 < Cycle: 284 Cost fn : Min 158.516434 Max 578.632307 CPU: 8.756 < Cycle: 285 Cost fn : Min 158.516434 Max 405.913881 CPU: 8.780 < Cycle: 286 Cost fn : Min 158.335933 Max 295.483575 CPU: 8.803 < Cycle: 287 Cost fn : Min 158.263206 Max 1425.413813 CPU: 8.827 < Cycle: 288 Cost fn : Min 158.143140 Max 1122.064510 CPU: 8.850 < Cycle: 289 Cost fn : Min 158.143140 Max 8436.817386 CPU: 8.873 < Cycle: 290 Cost fn : Min 158.143140 Max 1660.245549 CPU: 8.897 < Cycle: 291 Cost fn : Min 158.143140 Max 1356.171324 CPU: 8.920 < Cycle: 292 Cost fn : Min 158.143140 Max 990.860437 CPU: 8.944 < Cycle: 293 Cost fn : Min 158.143140 Max 795.727567 CPU: 8.968 < Cycle: 294 Cost fn : Min 156.963638 Max 403.885300 CPU: 8.991 < Cycle: 295 Cost fn : Min 156.963638 Max 416.454118 CPU: 9.015 < Cycle: 296 Cost fn : Min 156.963638 Max 3519.550105 CPU: 9.038 < Cycle: 297 Cost fn : Min 156.632290 Max 319.124514 CPU: 9.061 < Cycle: 298 Cost fn : Min 156.632290 Max 315.697554 CPU: 9.085 < Cycle: 299 Cost fn : Min 156.632290 Max 1715.953700 CPU: 9.108 < Cycle: 300 Cost fn : Min 156.580404 Max 14499.917397 CPU: 9.132 --- > Thus pmuta has also changed becoming 3.78787878787878798E-003 > Cycle: 32 Cost fn : Min 193.671769 Max 3611.737504 CPU: 3.421 > Cycle: 33 Cost fn : Min 193.529971 Max 623.634424 CPU: 3.449 > Cycle: 34 Cost fn : Min 193.529971 Max 6205.754433 CPU: 3.477 > Cycle: 35 Cost fn : Min 192.040791 Max 2296.278049 CPU: 3.505 > Cycle: 36 Cost fn : Min 192.040791 Max 2392.227726 CPU: 3.534 > Cycle: 37 Cost fn : Min 192.040791 Max 1466.566532 CPU: 3.562 > Cycle: 38 Cost fn : Min 191.891009 Max 387.787502 CPU: 3.591 > Cycle: 39 Cost fn : Min 190.817460 Max 2355.365176 CPU: 3.619 > Cycle: 40 Cost fn : Min 188.958200 Max 958.298048 CPU: 3.648 > Cycle: 41 Cost fn : Min 188.958200 Max 5286.184207 CPU: 3.676 > Cycle: 42 Cost fn : Min 188.958200 Max 1288.504181 CPU: 3.704 > Cycle: 43 Cost fn : Min 188.958200 Max 2477.716468 CPU: 3.732 > Cycle: 44 Cost fn : Min 188.958200 Max 964.917279 CPU: 3.761 > Cycle: 45 Cost fn : Min 188.598458 Max 1853.161633 CPU: 3.789 > Cycle: 46 Cost fn : Min 187.637844 Max 518.108224 CPU: 3.818 > Cycle: 47 Cost fn : Min 187.637844 Max 5513.990701 CPU: 3.846 > Cycle: 48 Cost fn : Min 187.637844 Max 349.134450 CPU: 3.874 > Cycle: 49 Cost fn : Min 187.637844 Max 292.071558 CPU: 3.903 > Cycle: 50 Cost fn : Min 183.659640 Max 372.533472 CPU: 3.931 > Cycle: 51 Cost fn : Min 183.659640 Max 306.477281 CPU: 3.960 > Cycle: 52 Cost fn : Min 183.659640 Max 1396.002391 CPU: 3.988 > Cycle: 53 Cost fn : Min 183.659640 Max 9911.374558 CPU: 4.016 > Cycle: 54 Cost fn : Min 182.906768 Max 314.325967 CPU: 4.045 > Cycle: 55 Cost fn : Min 182.906768 Max 974.591589 CPU: 4.073 > Cycle: 56 Cost fn : Min 182.868269 Max 517.636191 CPU: 4.101 > Cycle: 57 Cost fn : Min 182.868269 Max 2600.531971 CPU: 4.129 > Cycle: 58 Cost fn : Min 182.868269 Max 666.927047 CPU: 4.158 > Cycle: 59 Cost fn : Min 180.943430 Max 879.032313 CPU: 4.186 > Cycle: 60 Cost fn : Min 180.283483 Max 2275.456101 CPU: 4.216 > Cycle: 61 Cost fn : Min 179.961592 Max 1185.503792 CPU: 4.244 > Cycle: 62 Cost fn : Min 179.961592 Max 4746.788600 CPU: 4.273 > Cycle: 63 Cost fn : Min 179.961592 Max 3995.316519 CPU: 4.302 > Cycle: 64 Cost fn : Min 179.961592 Max 724.169950 CPU: 4.331 > Cycle: 65 Cost fn : Min 179.961592 Max 780.576594 CPU: 4.360 > Cycle: 66 Cost fn : Min 179.961592 Max 9217.912750 CPU: 4.388 > Cycle: 67 Cost fn : Min 179.938024 Max 442.827545 CPU: 4.416 > Cycle: 68 Cost fn : Min 178.898861 Max 1659.333568 CPU: 4.444 > Cycle: 69 Cost fn : Min 178.898861 Max 1116.458892 CPU: 4.472 > Cycle: 70 Cost fn : Min 178.898861 Max 640.369204 CPU: 4.500 > Cycle: 71 Cost fn : Min 177.797030 Max 8865.879465 CPU: 4.528 > Cycle: 72 Cost fn : Min 177.797030 Max 1240.617489 CPU: 4.557 > Cycle: 73 Cost fn : Min 176.844836 Max 445.766035 CPU: 4.585 > Cycle: 74 Cost fn : Min 176.844836 Max 1930.052126 CPU: 4.613 > Cycle: 75 Cost fn : Min 176.844836 Max 578.315118 CPU: 4.641 > Cycle: 76 Cost fn : Min 176.844836 Max 609.099161 CPU: 4.669 > Cycle: 77 Cost fn : Min 176.844836 Max 805.423393 CPU: 4.698 > Cycle: 78 Cost fn : Min 175.416209 Max 253.512276 CPU: 4.726 > Cycle: 79 Cost fn : Min 175.416209 Max 330.770234 CPU: 4.754 > Cycle: 80 Cost fn : Min 173.867463 Max 1318.473042 CPU: 4.783 > Cycle: 81 Cost fn : Min 173.867463 Max 395.782400 CPU: 4.811 > Cycle: 82 Cost fn : Min 173.867463 Max 877.341913 CPU: 4.839 > Cycle: 83 Cost fn : Min 173.859598 Max 7431.069789 CPU: 4.867 > Cycle: 84 Cost fn : Min 173.793243 Max 1201.490972 CPU: 4.896 > Cycle: 85 Cost fn : Min 173.793243 Max 918.299096 CPU: 4.924 > Cycle: 86 Cost fn : Min 173.698291 Max 502.437463 CPU: 4.952 > Cycle: 87 Cost fn : Min 173.252522 Max 13151.506086 CPU: 4.980 > Cycle: 88 Cost fn : Min 173.252522 Max 784.372737 CPU: 5.009 > Cycle: 89 Cost fn : Min 173.252522 Max 1671.955376 CPU: 5.037 > Cycle: 90 Cost fn : Min 173.252522 Max 410.712150 CPU: 5.065 > Cycle: 91 Cost fn : Min 173.128601 Max 491.386233 CPU: 5.094 > Cycle: 92 Cost fn : Min 172.973381 Max 313.947706 CPU: 5.122 > Cycle: 93 Cost fn : Min 172.973381 Max 2891.962648 CPU: 5.150 > Cycle: 94 Cost fn : Min 172.670332 Max 4070.080069 CPU: 5.179 > Cycle: 95 Cost fn : Min 172.670332 Max 3675.917430 CPU: 5.208 > Cycle: 96 Cost fn : Min 172.460086 Max 1810.837460 CPU: 5.237 > Cycle: 97 Cost fn : Min 172.460086 Max 1736.157271 CPU: 5.266 > Cycle: 98 Cost fn : Min 171.835981 Max 322.422465 CPU: 5.295 > Cycle: 99 Cost fn : Min 171.835981 Max 304.592909 CPU: 5.324 > Cycle: 100 Cost fn : Min 171.835981 Max 5769.343335 CPU: 5.352 > Cycle: 101 Cost fn : Min 171.835981 Max 8224.451568 CPU: 5.381 > Cycle: 102 Cost fn : Min 171.835981 Max 1326.298356 CPU: 5.409 > Cycle: 103 Cost fn : Min 171.835981 Max 2720.260958 CPU: 5.437 > Cycle: 104 Cost fn : Min 171.835981 Max 7688.152935 CPU: 5.466 > Cycle: 105 Cost fn : Min 171.835981 Max 952.342670 CPU: 5.494 > Cycle: 106 Cost fn : Min 171.835981 Max 296.704327 CPU: 5.522 > Cycle: 107 Cost fn : Min 171.835981 Max 2143.049956 CPU: 5.551 > Cycle: 108 Cost fn : Min 171.835981 Max 1125.147295 CPU: 5.579 > Cycle: 109 Cost fn : Min 171.835981 Max 2036.791992 CPU: 5.607 > Cycle: 110 Cost fn : Min 171.801602 Max 1937.138349 CPU: 5.635 > Cycle: 111 Cost fn : Min 171.801602 Max 5175.527122 CPU: 5.664 > Cycle: 112 Cost fn : Min 171.801602 Max 3902.455433 CPU: 5.692 > Cycle: 113 Cost fn : Min 171.801602 Max 532.979196 CPU: 5.720 > Cycle: 114 Cost fn : Min 171.801602 Max 605.276377 CPU: 5.749 > Cycle: 115 Cost fn : Min 171.801602 Max 1994.693579 CPU: 5.777 > Cycle: 116 Cost fn : Min 171.801602 Max 429.707280 CPU: 5.805 > Cycle: 117 Cost fn : Min 171.801602 Max 468.264703 CPU: 5.834 > Cycle: 118 Cost fn : Min 171.457882 Max 351.184816 CPU: 5.862 > Cycle: 119 Cost fn : Min 171.457882 Max 382.914891 CPU: 5.890 > Cycle: 120 Cost fn : Min 171.457882 Max 2172.478683 CPU: 5.919 > Cycle: 121 Cost fn : Min 171.457882 Max 1103.408018 CPU: 5.947 > Cycle: 122 Cost fn : Min 171.457882 Max 4544.929430 CPU: 5.975 > Cycle: 123 Cost fn : Min 171.250801 Max 641.702484 CPU: 6.003 > Cycle: 124 Cost fn : Min 171.250801 Max 14980.158281 CPU: 6.032 > Cycle: 125 Cost fn : Min 171.250801 Max 7617.884511 CPU: 6.060 > Cycle: 126 Cost fn : Min 171.250801 Max 1343.028467 CPU: 6.089 > Cycle: 127 Cost fn : Min 171.250801 Max 798.176573 CPU: 6.117 > Cycle: 128 Cost fn : Min 171.250801 Max 459.675084 CPU: 6.145 > Cycle: 129 Cost fn : Min 171.250801 Max 458.325944 CPU: 6.174 > Cycle: 130 Cost fn : Min 171.250801 Max 1039.852724 CPU: 6.202 > Cycle: 131 Cost fn : Min 171.217048 Max 332.688033 CPU: 6.230 > Cycle: 132 Cost fn : Min 171.217048 Max 1126.626692 CPU: 6.259 > Cycle: 133 Cost fn : Min 171.217048 Max 1846.318537 CPU: 6.288 > Cycle: 134 Cost fn : Min 171.173391 Max 6886.413159 CPU: 6.317 > Cycle: 135 Cost fn : Min 171.173391 Max 1921.538119 CPU: 6.345 > Cycle: 136 Cost fn : Min 171.173391 Max 595.615430 CPU: 6.374 > Cycle: 137 Cost fn : Min 171.041531 Max 1023.389035 CPU: 6.403 > Cycle: 138 Cost fn : Min 171.041531 Max 1553.155849 CPU: 6.432 > Cycle: 139 Cost fn : Min 170.756951 Max 1835.386724 CPU: 6.461 > Cycle: 140 Cost fn : Min 170.756951 Max 477.395755 CPU: 6.490 > Cycle: 141 Cost fn : Min 170.756951 Max 300.204840 CPU: 6.519 > Cycle: 142 Cost fn : Min 170.496765 Max 4909.256955 CPU: 6.547 > Cycle: 143 Cost fn : Min 170.496765 Max 2044.621257 CPU: 6.576 > Cycle: 144 Cost fn : Min 170.496765 Max 416.166817 CPU: 6.604 > Cycle: 145 Cost fn : Min 170.496765 Max 401.788851 CPU: 6.632 > Cycle: 146 Cost fn : Min 170.496765 Max 303.094675 CPU: 6.660 > Cycle: 147 Cost fn : Min 170.496765 Max 2802.517398 CPU: 6.688 > Cycle: 148 Cost fn : Min 170.333004 Max 3000.529104 CPU: 6.717 > Cycle: 149 Cost fn : Min 170.333004 Max 478.445206 CPU: 6.745 > Cycle: 150 Cost fn : Min 170.333004 Max 270.059921 CPU: 6.773 > Cycle: 151 Cost fn : Min 170.333004 Max 337.564488 CPU: 6.801 > Cycle: 152 Cost fn : Min 170.333004 Max 948.568084 CPU: 6.830 > Cycle: 153 Cost fn : Min 170.333004 Max 474.904067 CPU: 6.858 > Cycle: 154 Cost fn : Min 169.561798 Max 332.629892 CPU: 6.886 > Cycle: 155 Cost fn : Min 169.561798 Max 381.245703 CPU: 6.914 > Cycle: 156 Cost fn : Min 169.561798 Max 1504.028162 CPU: 6.942 > Cycle: 157 Cost fn : Min 169.561798 Max 426.398351 CPU: 6.971 > Cycle: 158 Cost fn : Min 169.561798 Max 2804.959675 CPU: 6.999 > Cycle: 159 Cost fn : Min 169.561798 Max 3369.037213 CPU: 7.027 > Cycle: 160 Cost fn : Min 169.561798 Max 1664.996782 CPU: 7.055 > Cycle: 161 Cost fn : Min 169.561798 Max 10150.689023 CPU: 7.083 > Cycle: 162 Cost fn : Min 169.561798 Max 446.780879 CPU: 7.112 > Cycle: 163 Cost fn : Min 169.561798 Max 358.672808 CPU: 7.140 > Cycle: 164 Cost fn : Min 169.561798 Max 658.434281 CPU: 7.168 > Cycle: 165 Cost fn : Min 169.561798 Max 1868.516481 CPU: 7.196 > Cycle: 166 Cost fn : Min 169.561798 Max 917.295574 CPU: 7.224 > Cycle: 167 Cost fn : Min 169.561798 Max 700.822415 CPU: 7.253 > Cycle: 168 Cost fn : Min 169.561798 Max 12204.214052 CPU: 7.282 > Cycle: 169 Cost fn : Min 169.479242 Max 491.251440 CPU: 7.311 > Cycle: 170 Cost fn : Min 169.479242 Max 454.309400 CPU: 7.340 > Cycle: 171 Cost fn : Min 169.439442 Max 393.485429 CPU: 7.369 > Cycle: 172 Cost fn : Min 169.439442 Max 5547.953547 CPU: 7.397 > Cycle: 173 Cost fn : Min 169.439442 Max 601.066998 CPU: 7.425 > Cycle: 174 Cost fn : Min 169.439442 Max 723.355790 CPU: 7.453 > Cycle: 175 Cost fn : Min 169.359521 Max 432.370703 CPU: 7.481 > Cycle: 176 Cost fn : Min 169.334183 Max 3738.862551 CPU: 7.509 > Cycle: 177 Cost fn : Min 169.334183 Max 855.500182 CPU: 7.538 > Cycle: 178 Cost fn : Min 169.334183 Max 3122.772961 CPU: 7.566 > Cycle: 179 Cost fn : Min 169.312771 Max 5734.609703 CPU: 7.595 > Cycle: 180 Cost fn : Min 169.312771 Max 656.701883 CPU: 7.623 > Cycle: 181 Cost fn : Min 169.266890 Max 1385.751730 CPU: 7.651 > Cycle: 182 Cost fn : Min 169.080531 Max 6727.759964 CPU: 7.679 > Cycle: 183 Cost fn : Min 169.059120 Max 784.463781 CPU: 7.707 > Cycle: 184 Cost fn : Min 169.059120 Max 2154.066399 CPU: 7.736 > Cycle: 185 Cost fn : Min 168.971808 Max 293.721739 CPU: 7.765 > Cycle: 186 Cost fn : Min 168.971808 Max 819.601375 CPU: 7.793 > Cycle: 187 Cost fn : Min 168.944001 Max 820.230973 CPU: 7.821 > Cycle: 188 Cost fn : Min 168.944001 Max 365.391699 CPU: 7.850 > Cycle: 189 Cost fn : Min 168.620755 Max 2379.037523 CPU: 7.878 > Cycle: 190 Cost fn : Min 168.620755 Max 1304.976792 CPU: 7.906 > Cycle: 191 Cost fn : Min 168.616626 Max 636.281992 CPU: 7.934 > Cycle: 192 Cost fn : Min 168.616626 Max 1853.655100 CPU: 7.962 > Cycle: 193 Cost fn : Min 168.510464 Max 11693.519064 CPU: 7.991 > Cycle: 194 Cost fn : Min 168.396908 Max 558.496859 CPU: 8.019 > Cycle: 195 Cost fn : Min 168.396908 Max 736.000414 CPU: 8.047 > Cycle: 196 Cost fn : Min 168.396908 Max 7742.708220 CPU: 8.075 > Cycle: 197 Cost fn : Min 168.396908 Max 2057.585360 CPU: 8.104 > Cycle: 198 Cost fn : Min 168.396908 Max 594.751867 CPU: 8.132 > Cycle: 199 Cost fn : Min 168.320020 Max 3842.786589 CPU: 8.160 > Cycle: 200 Cost fn : Min 168.320020 Max 784.811853 CPU: 8.189 > Cycle: 201 Cost fn : Min 168.320020 Max 363.870073 CPU: 8.217 > Cycle: 202 Cost fn : Min 168.244203 Max 8782.244351 CPU: 8.245 > Cycle: 203 Cost fn : Min 168.244203 Max 2087.807149 CPU: 8.273 > Cycle: 204 Cost fn : Min 168.244203 Max 572.994468 CPU: 8.303 > Cycle: 205 Cost fn : Min 168.244203 Max 4379.758174 CPU: 8.333 > Cycle: 206 Cost fn : Min 168.186810 Max 690.807282 CPU: 8.363 > Cycle: 207 Cost fn : Min 167.879551 Max 4396.955181 CPU: 8.391 > Cycle: 208 Cost fn : Min 167.879551 Max 8112.977633 CPU: 8.419 > Cycle: 209 Cost fn : Min 167.879551 Max 3707.351005 CPU: 8.447 > Cycle: 210 Cost fn : Min 167.879551 Max 1295.255826 CPU: 8.475 > Cycle: 211 Cost fn : Min 167.878786 Max 560.770509 CPU: 8.504 > Cycle: 212 Cost fn : Min 167.831796 Max 488.530087 CPU: 8.533 > Cycle: 213 Cost fn : Min 167.831796 Max 529.172918 CPU: 8.561 > Cycle: 214 Cost fn : Min 167.831796 Max 505.736777 CPU: 8.589 > Cycle: 215 Cost fn : Min 167.330469 Max 487.043180 CPU: 8.618 > Cycle: 216 Cost fn : Min 167.330469 Max 5179.470663 CPU: 8.646 > Cycle: 217 Cost fn : Min 167.330469 Max 2891.130139 CPU: 8.674 > Cycle: 218 Cost fn : Min 166.688761 Max 1012.939182 CPU: 8.703 > Cycle: 219 Cost fn : Min 166.688761 Max 7690.079352 CPU: 8.732 > Cycle: 220 Cost fn : Min 166.688761 Max 2851.409444 CPU: 8.762 > Cycle: 221 Cost fn : Min 166.688761 Max 264.594642 CPU: 8.792 > Cycle: 222 Cost fn : Min 166.485251 Max 362.653085 CPU: 8.822 > Cycle: 223 Cost fn : Min 166.485251 Max 3119.897802 CPU: 8.850 > Cycle: 224 Cost fn : Min 166.256385 Max 637.595937 CPU: 8.880 > Cycle: 225 Cost fn : Min 166.256385 Max 670.241080 CPU: 8.908 > Cycle: 226 Cost fn : Min 166.256385 Max 426.213019 CPU: 8.936 > Cycle: 227 Cost fn : Min 165.758947 Max 333.095874 CPU: 8.965 > Cycle: 228 Cost fn : Min 165.753620 Max 2543.368831 CPU: 8.994 > Cycle: 229 Cost fn : Min 165.427824 Max 333.474226 CPU: 9.022 > Cycle: 230 Cost fn : Min 165.003347 Max 326.687706 CPU: 9.050 > Cycle: 231 Cost fn : Min 165.003347 Max 451.844896 CPU: 9.079 > Cycle: 232 Cost fn : Min 165.003347 Max 5333.845094 CPU: 9.107 > Cycle: 233 Cost fn : Min 165.003347 Max 4544.039742 CPU: 9.136 > Cycle: 234 Cost fn : Min 165.003347 Max 253.863754 CPU: 9.164 > Cycle: 235 Cost fn : Min 164.313548 Max 781.686182 CPU: 9.192 > Cycle: 236 Cost fn : Min 164.313548 Max 2258.137980 CPU: 9.220 > Cycle: 237 Cost fn : Min 164.313548 Max 1943.614207 CPU: 9.248 > Cycle: 238 Cost fn : Min 164.279975 Max 1320.423712 CPU: 9.276 > Cycle: 239 Cost fn : Min 164.279975 Max 14073.995775 CPU: 9.305 > Cycle: 240 Cost fn : Min 163.759490 Max 8620.230271 CPU: 9.334 > Cycle: 241 Cost fn : Min 163.759490 Max 9771.483552 CPU: 9.362 > Cycle: 242 Cost fn : Min 163.759490 Max 5865.413955 CPU: 9.390 > Cycle: 243 Cost fn : Min 163.737775 Max 1740.915207 CPU: 9.418 > Cycle: 244 Cost fn : Min 163.737775 Max 6222.183562 CPU: 9.447 > Cycle: 245 Cost fn : Min 163.737775 Max 7608.787850 CPU: 9.475 > Cycle: 246 Cost fn : Min 163.737775 Max 4585.041918 CPU: 9.503 > Cycle: 247 Cost fn : Min 163.737775 Max 8669.396151 CPU: 9.531 > Cycle: 248 Cost fn : Min 163.700376 Max 736.158274 CPU: 9.560 > Cycle: 249 Cost fn : Min 163.681962 Max 768.036249 CPU: 9.588 > Cycle: 250 Cost fn : Min 163.681962 Max 1214.785752 CPU: 9.616 > Cycle: 251 Cost fn : Min 163.681962 Max 578.964115 CPU: 9.644 > Cycle: 252 Cost fn : Min 163.681962 Max 12059.903865 CPU: 9.672 > Cycle: 253 Cost fn : Min 163.681962 Max 1087.941212 CPU: 9.701 > Cycle: 254 Cost fn : Min 163.681962 Max 9004.799818 CPU: 9.729 > Cycle: 255 Cost fn : Min 163.653127 Max 1803.924356 CPU: 9.757 > Cycle: 256 Cost fn : Min 163.653127 Max 802.234018 CPU: 9.785 > Cycle: 257 Cost fn : Min 163.653127 Max 294.729056 CPU: 9.813 > Cycle: 258 Cost fn : Min 163.653127 Max 3065.491887 CPU: 9.841 > Cycle: 259 Cost fn : Min 163.576339 Max 300.363176 CPU: 9.870 > Cycle: 260 Cost fn : Min 163.576339 Max 5649.576785 CPU: 9.899 > Cycle: 261 Cost fn : Min 163.576339 Max 1704.324562 CPU: 9.927 > Cycle: 262 Cost fn : Min 163.560226 Max 1002.489805 CPU: 9.956 > Cycle: 263 Cost fn : Min 163.560226 Max 3249.555702 CPU: 9.984 > Cycle: 264 Cost fn : Min 159.735799 Max 3590.196974 CPU: 10.012 > Cycle: 265 Cost fn : Min 159.735799 Max 3075.071324 CPU: 10.040 > Cycle: 266 Cost fn : Min 159.735799 Max 8229.762074 CPU: 10.068 > Cycle: 267 Cost fn : Min 159.735799 Max 517.651483 CPU: 10.097 > Cycle: 268 Cost fn : Min 159.517904 Max 813.945118 CPU: 10.125 > Cycle: 269 Cost fn : Min 159.517904 Max 5435.894702 CPU: 10.153 > Cycle: 270 Cost fn : Min 159.517904 Max 309.244572 CPU: 10.181 > Cycle: 271 Cost fn : Min 159.247494 Max 7671.623857 CPU: 10.209 > Cycle: 272 Cost fn : Min 159.128833 Max 542.905182 CPU: 10.237 > Cycle: 273 Cost fn : Min 159.128833 Max 2612.933442 CPU: 10.265 > Cycle: 274 Cost fn : Min 159.128833 Max 3663.682688 CPU: 10.293 > Cycle: 275 Cost fn : Min 159.128833 Max 729.755277 CPU: 10.323 > Cycle: 276 Cost fn : Min 159.128833 Max 2280.365981 CPU: 10.351 > Cycle: 277 Cost fn : Min 159.128833 Max 415.952442 CPU: 10.379 > Cycle: 278 Cost fn : Min 159.128833 Max 809.428496 CPU: 10.407 > Cycle: 279 Cost fn : Min 158.825810 Max 457.685359 CPU: 10.435 > Cycle: 280 Cost fn : Min 158.749902 Max 746.098049 CPU: 10.463 > Cycle: 281 Cost fn : Min 158.749902 Max 1556.286643 CPU: 10.491 > Cycle: 282 Cost fn : Min 158.516434 Max 245.789641 CPU: 10.519 > Cycle: 283 Cost fn : Min 158.516434 Max 5868.737527 CPU: 10.548 > Cycle: 284 Cost fn : Min 158.516434 Max 578.632307 CPU: 10.576 > Cycle: 285 Cost fn : Min 158.516434 Max 405.913881 CPU: 10.604 > Cycle: 286 Cost fn : Min 158.335933 Max 295.483575 CPU: 10.632 > Cycle: 287 Cost fn : Min 158.263206 Max 1425.413813 CPU: 10.660 > Cycle: 288 Cost fn : Min 158.143140 Max 1122.064510 CPU: 10.688 > Cycle: 289 Cost fn : Min 158.143140 Max 8436.817386 CPU: 10.717 > Cycle: 290 Cost fn : Min 158.143140 Max 1660.245549 CPU: 10.745 > Cycle: 291 Cost fn : Min 158.143140 Max 1356.171324 CPU: 10.773 > Cycle: 292 Cost fn : Min 158.143140 Max 990.860437 CPU: 10.801 > Cycle: 293 Cost fn : Min 158.143140 Max 795.727567 CPU: 10.830 > Cycle: 294 Cost fn : Min 156.963638 Max 403.885300 CPU: 10.858 > Cycle: 295 Cost fn : Min 156.963638 Max 416.454118 CPU: 10.886 > Cycle: 296 Cost fn : Min 156.963638 Max 3519.550105 CPU: 10.915 > Cycle: 297 Cost fn : Min 156.632290 Max 319.124514 CPU: 10.944 > Cycle: 298 Cost fn : Min 156.632290 Max 315.697554 CPU: 10.972 > Cycle: 299 Cost fn : Min 156.632290 Max 1715.953700 CPU: 11.000 > Cycle: 300 Cost fn : Min 156.580404 Max 14499.917397 CPU: 11.028 1182c1164 < 4 Fractional 3 x 0.57812 0.57812 --- > 4 Fractional 3 x 0.57813 0.57813 1192c1174 < 14 Fractional 6 y 0.26562 0.26562 --- > 14 Fractional 6 y 0.26563 0.26563 1202c1184 < 24 Fractional 9 z 0.95312 0.95312 --- > 24 Fractional 9 z 0.95313 0.95313 1210c1192 < 32 Fractional 12 y 0.14062 0.14062 --- > 32 Fractional 12 y 0.14063 0.14063 1217c1199 < Time for Global Optimiser = 9.1264 seconds --- > Time for Global Optimiser = 11.0245 seconds 1255,1325c1237,1307 < Cycle: 0 Energy: 87889.726120 Gnorm: 51915.154867 CPU: 9.128 < Cycle: 1 Energy: 44227.639112 Gnorm: 23453.955660 CPU: 9.130 < Cycle: 2 Energy: 28701.767056 Gnorm: 17819.548096 CPU: 9.133 < Cycle: 3 Energy: 21743.528614 Gnorm: 10994.574455 CPU: 9.136 < Cycle: 4 Energy: 18637.314721 Gnorm: 8462.377250 CPU: 9.138 < Cycle: 5 Energy: 16514.369139 Gnorm: 7532.915501 CPU: 9.140 < Cycle: 6 Energy: 14879.580739 Gnorm: 6169.199834 CPU: 9.143 < Cycle: 7 Energy: 13506.160635 Gnorm: 5732.990495 CPU: 9.145 < Cycle: 8 Energy: 12335.727894 Gnorm: 4931.900578 CPU: 9.148 < Cycle: 9 Energy: 11251.256407 Gnorm: 4721.985551 CPU: 9.150 < Cycle: 10 Energy: 10332.395240 Gnorm: 4001.160458 CPU: 9.153 < Cycle: 11 Energy: 9361.247594 Gnorm: 4194.487560 CPU: 9.155 < Cycle: 12 Energy: 8375.693627 Gnorm: 3491.986347 CPU: 9.158 < Cycle: 13 Energy: 7412.573043 Gnorm: 3453.250068 CPU: 9.160 < Cycle: 14 Energy: 6209.401130 Gnorm: 3288.169839 CPU: 9.163 < Cycle: 15 Energy: 4613.084434 Gnorm: 3027.310841 CPU: 9.166 < Cycle: 16 Energy: 2267.136052 Gnorm: 2360.133776 CPU: 9.170 < Cycle: 17 Energy: 153.869698 Gnorm: 287.258706 CPU: 9.173 < Cycle: 18 Energy: -8.864076 Gnorm: 71.956325 CPU: 9.177 < Cycle: 19 Energy: -132.930751 Gnorm: 69.664781 CPU: 9.179 < Cycle: 20 Energy: -159.937264 Gnorm: 34.896065 CPU: 9.182 < Cycle: 21 Energy: -218.348957 Gnorm: 58.755438 CPU: 9.184 < Cycle: 22 Energy: -267.355939 Gnorm: 34.803800 CPU: 9.187 < Cycle: 23 Energy: -301.746076 Gnorm: 20.376831 CPU: 9.189 < Cycle: 24 Energy: -322.340392 Gnorm: 17.852517 CPU: 9.192 < Cycle: 25 Energy: -343.560638 Gnorm: 18.794250 CPU: 9.195 < Cycle: 26 Energy: -358.270712 Gnorm: 14.783174 CPU: 9.196 < Cycle: 27 Energy: -392.939047 Gnorm: 12.296500 CPU: 9.199 < Cycle: 28 Energy: -408.776802 Gnorm: 7.401203 CPU: 9.201 < Cycle: 29 Energy: -411.450411 Gnorm: 5.051066 CPU: 9.203 < Cycle: 30 Energy: -413.414499 Gnorm: 4.567721 CPU: 9.205 < Cycle: 31 Energy: -417.550327 Gnorm: 5.614222 CPU: 9.207 < Cycle: 32 Energy: -421.887898 Gnorm: 5.124854 CPU: 9.209 < Cycle: 33 Energy: -425.325404 Gnorm: 3.801628 CPU: 9.211 < Cycle: 34 Energy: -428.040333 Gnorm: 2.977749 CPU: 9.213 < Cycle: 35 Energy: -428.853635 Gnorm: 2.114384 CPU: 9.215 < Cycle: 36 Energy: -429.789655 Gnorm: 1.964828 CPU: 9.217 < Cycle: 37 Energy: -430.282479 Gnorm: 2.458472 CPU: 9.219 < Cycle: 38 Energy: -431.546347 Gnorm: 2.274502 CPU: 9.221 < Cycle: 39 Energy: -432.241621 Gnorm: 1.902641 CPU: 9.223 < Cycle: 40 Energy: -432.911010 Gnorm: 2.125399 CPU: 9.225 < Cycle: 41 Energy: -433.571541 Gnorm: 2.083400 CPU: 9.226 < Cycle: 42 Energy: -434.106277 Gnorm: 1.574346 CPU: 9.228 < Cycle: 43 Energy: -434.735866 Gnorm: 2.216418 CPU: 9.230 < Cycle: 44 Energy: -435.503432 Gnorm: 1.534645 CPU: 9.232 < Cycle: 45 Energy: -435.850324 Gnorm: 1.420831 CPU: 9.234 < Cycle: 46 Energy: -436.165881 Gnorm: 1.147672 CPU: 9.236 < Cycle: 47 Energy: -436.351048 Gnorm: 0.794667 CPU: 9.238 < Cycle: 48 Energy: -436.452850 Gnorm: 0.900265 CPU: 9.240 < Cycle: 49 Energy: -436.632779 Gnorm: 0.649429 CPU: 9.243 < Cycle: 50 Energy: -436.672293 Gnorm: 0.524491 CPU: 9.244 < Cycle: 51 Energy: -436.713925 Gnorm: 0.371993 CPU: 9.246 < Cycle: 52 Energy: -436.751963 Gnorm: 0.407030 CPU: 9.248 < Cycle: 53 Energy: -436.776490 Gnorm: 0.401194 CPU: 9.250 < Cycle: 54 Energy: -436.818129 Gnorm: 0.283613 CPU: 9.251 < Cycle: 55 Energy: -436.856808 Gnorm: 0.358922 CPU: 9.254 < Cycle: 56 Energy: -436.870682 Gnorm: 0.327920 CPU: 9.255 < Cycle: 57 Energy: -436.899778 Gnorm: 0.507387 CPU: 9.258 < Cycle: 58 Energy: -437.058882 Gnorm: 1.622503 CPU: 9.260 < Cycle: 59 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.262 < Cycle: 60 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.264 < Cycle: 61 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.265 < Cycle: 62 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.267 < Cycle: 63 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.268 < Cycle: 64 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.270 < Cycle: 65 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.271 < Cycle: 66 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.272 < Cycle: 67 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.274 < Cycle: 68 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.275 < Cycle: 69 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.277 < Cycle: 70 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.278 --- > Cycle: 0 Energy: 87889.726120 Gnorm: 51915.154867 CPU: 11.026 > Cycle: 1 Energy: 44227.639112 Gnorm: 23453.955660 CPU: 11.030 > Cycle: 2 Energy: 28701.767056 Gnorm: 17819.548096 CPU: 11.034 > Cycle: 3 Energy: 21743.528614 Gnorm: 10994.574455 CPU: 11.038 > Cycle: 4 Energy: 18637.314721 Gnorm: 8462.377250 CPU: 11.041 > Cycle: 5 Energy: 16514.369139 Gnorm: 7532.915501 CPU: 11.044 > Cycle: 6 Energy: 14879.580739 Gnorm: 6169.199834 CPU: 11.047 > Cycle: 7 Energy: 13506.160635 Gnorm: 5732.990495 CPU: 11.051 > Cycle: 8 Energy: 12335.727894 Gnorm: 4931.900578 CPU: 11.054 > Cycle: 9 Energy: 11251.256407 Gnorm: 4721.985551 CPU: 11.058 > Cycle: 10 Energy: 10332.395240 Gnorm: 4001.160458 CPU: 11.061 > Cycle: 11 Energy: 9361.247594 Gnorm: 4194.487560 CPU: 11.064 > Cycle: 12 Energy: 8375.693627 Gnorm: 3491.986347 CPU: 11.068 > Cycle: 13 Energy: 7412.573043 Gnorm: 3453.250068 CPU: 11.071 > Cycle: 14 Energy: 6209.401130 Gnorm: 3288.169839 CPU: 11.075 > Cycle: 15 Energy: 4613.084434 Gnorm: 3027.310841 CPU: 11.079 > Cycle: 16 Energy: 2267.136052 Gnorm: 2360.133776 CPU: 11.084 > Cycle: 17 Energy: 153.869698 Gnorm: 287.258706 CPU: 11.089 > Cycle: 18 Energy: -8.864076 Gnorm: 71.956325 CPU: 11.094 > Cycle: 19 Energy: -132.930751 Gnorm: 69.664781 CPU: 11.098 > Cycle: 20 Energy: -159.937264 Gnorm: 34.896065 CPU: 11.101 > Cycle: 21 Energy: -218.348957 Gnorm: 58.755438 CPU: 11.104 > Cycle: 22 Energy: -267.355939 Gnorm: 34.803800 CPU: 11.108 > Cycle: 23 Energy: -301.746076 Gnorm: 20.376831 CPU: 11.111 > Cycle: 24 Energy: -322.340392 Gnorm: 17.852517 CPU: 11.114 > Cycle: 25 Energy: -343.560638 Gnorm: 18.794250 CPU: 11.118 > Cycle: 26 Energy: -358.270712 Gnorm: 14.783174 CPU: 11.121 > Cycle: 27 Energy: -392.939047 Gnorm: 12.296500 CPU: 11.124 > Cycle: 28 Energy: -408.776802 Gnorm: 7.401203 CPU: 11.127 > Cycle: 29 Energy: -411.450411 Gnorm: 5.051066 CPU: 11.130 > Cycle: 30 Energy: -413.414499 Gnorm: 4.567721 CPU: 11.133 > Cycle: 31 Energy: -417.550327 Gnorm: 5.614222 CPU: 11.136 > Cycle: 32 Energy: -421.887898 Gnorm: 5.124854 CPU: 11.139 > Cycle: 33 Energy: -425.325404 Gnorm: 3.801628 CPU: 11.141 > Cycle: 34 Energy: -428.040333 Gnorm: 2.977749 CPU: 11.144 > Cycle: 35 Energy: -428.853635 Gnorm: 2.114384 CPU: 11.147 > Cycle: 36 Energy: -429.789655 Gnorm: 1.964828 CPU: 11.150 > Cycle: 37 Energy: -430.282479 Gnorm: 2.458472 CPU: 11.152 > Cycle: 38 Energy: -431.546347 Gnorm: 2.274503 CPU: 11.155 > Cycle: 39 Energy: -432.241621 Gnorm: 1.902641 CPU: 11.158 > Cycle: 40 Energy: -432.911010 Gnorm: 2.125399 CPU: 11.160 > Cycle: 41 Energy: -433.571541 Gnorm: 2.083400 CPU: 11.163 > Cycle: 42 Energy: -434.106277 Gnorm: 1.574346 CPU: 11.165 > Cycle: 43 Energy: -434.735866 Gnorm: 2.216418 CPU: 11.168 > Cycle: 44 Energy: -435.503432 Gnorm: 1.534645 CPU: 11.171 > Cycle: 45 Energy: -435.850324 Gnorm: 1.420831 CPU: 11.173 > Cycle: 46 Energy: -436.165881 Gnorm: 1.147672 CPU: 11.176 > Cycle: 47 Energy: -436.351048 Gnorm: 0.794667 CPU: 11.179 > Cycle: 48 Energy: -436.452850 Gnorm: 0.900265 CPU: 11.182 > Cycle: 49 Energy: -436.632779 Gnorm: 0.649429 CPU: 11.185 > Cycle: 50 Energy: -436.672293 Gnorm: 0.524491 CPU: 11.188 > Cycle: 51 Energy: -436.713925 Gnorm: 0.371993 CPU: 11.190 > Cycle: 52 Energy: -436.751963 Gnorm: 0.407030 CPU: 11.192 > Cycle: 53 Energy: -436.776490 Gnorm: 0.401194 CPU: 11.195 > Cycle: 54 Energy: -436.818129 Gnorm: 0.283613 CPU: 11.197 > Cycle: 55 Energy: -436.856808 Gnorm: 0.358922 CPU: 11.200 > Cycle: 56 Energy: -436.870682 Gnorm: 0.327920 CPU: 11.203 > Cycle: 57 Energy: -436.899778 Gnorm: 0.507387 CPU: 11.206 > Cycle: 58 Energy: -437.058882 Gnorm: 1.622503 CPU: 11.209 > Cycle: 59 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.213 > Cycle: 60 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.215 > Cycle: 61 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.218 > Cycle: 62 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.220 > Cycle: 63 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.222 > Cycle: 64 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.225 > Cycle: 65 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.227 > Cycle: 66 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.230 > Cycle: 67 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.232 > Cycle: 68 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.235 > Cycle: 69 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.237 > Cycle: 70 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.240 1330,1331c1312,1313 < Final energy = -437.88025836 eV < Final Gnorm = 2.19774778 --- > Final energy = -437.88025790 eV > Final Gnorm = 2.19774970 1336,1337c1318,1319 < Interatomic potentials = 124.64468084 eV < Monopole - monopole (real) = -232.41025048 eV --- > Interatomic potentials = 124.64468667 eV > Monopole - monopole (real) = -232.41025585 eV 1339c1321 < Monopole - monopole (total)= -562.52493920 eV --- > Monopole - monopole (total)= -562.52494456 eV 1341c1323 < Total lattice energy = -437.88025836 eV --- > Total lattice energy = -437.88025790 eV 1373,1383c1355,1365 < 2 Ti2 c 1.728978 1.728978 -27.696844 0.000000 < 3 Ti3 c 0.323946 0.323946 -45.405374 0.000000 < 4 Ti4 c -1.624783 -1.624783 27.263688 0.000000 < 5 O1 c 1.896010 1.896010 20.301765 0.000000 < 6 O2 c 3.018159 3.018159 3.237495 0.000000 < 7 O3 c 5.544016 5.544016 -10.938422 0.000000 < 8 O4 c -6.772107 -6.772107 -14.762016 0.000000 < 9 O5 c -1.191411 -1.191411 -11.011364 0.000000 < 10 O6 c 0.300734 0.300734 1.026002 0.000000 < 11 O7 c 7.668695 7.668695 17.503765 0.000000 < 12 O8 c -0.579808 -0.579808 13.697679 0.000000 --- > 2 Ti2 c 1.728975 1.728975 -27.696883 0.000000 > 3 Ti3 c 0.323946 0.323946 -45.405366 0.000000 > 4 Ti4 c -1.624792 -1.624792 27.263764 0.000000 > 5 O1 c 1.896008 1.896008 20.301785 0.000000 > 6 O2 c 3.018168 3.018168 3.237468 0.000000 > 7 O3 c 5.544016 5.544016 -10.938461 0.000000 > 8 O4 c -6.772103 -6.772103 -14.762025 0.000000 > 9 O5 c -1.191413 -1.191413 -11.011393 0.000000 > 10 O6 c 0.300735 0.300735 1.026030 0.000000 > 11 O7 c 7.668693 7.668693 17.503776 0.000000 > 12 O8 c -0.579805 -0.579805 13.697708 0.000000 1385c1367 < Maximum abs 7.668695 7.668695 45.405374 0.000000 --- > Maximum abs 7.668693 7.668693 45.405366 0.000000 1389c1371 < Time to end of optimisation = 9.2808 seconds --- > Time to end of optimisation = 11.2432 seconds 1400,1401c1382,1383 < Interatomic potentials = 124.64468084 eV < Monopole - monopole (real) = -232.41025048 eV --- > Interatomic potentials = 124.64468667 eV > Monopole - monopole (real) = -232.41025585 eV 1403c1385 < Monopole - monopole (total)= -562.52493920 eV --- > Monopole - monopole (total)= -562.52494456 eV 1405c1387 < Total lattice energy = -437.88025836 eV --- > Total lattice energy = -437.88025790 eV 1427,1572c1409,1524 < Cycle: 0 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.281 < Cycle: 1 Energy: -438.192888 Gnorm: 1.045562 CPU: 9.283 < Cycle: 2 Energy: -438.385830 Gnorm: 0.935966 CPU: 9.285 < Cycle: 3 Energy: -438.498063 Gnorm: 0.663155 CPU: 9.287 < Cycle: 4 Energy: -438.769041 Gnorm: 1.067819 CPU: 9.289 < Cycle: 5 Energy: -438.972650 Gnorm: 1.206529 CPU: 9.291 < Cycle: 6 Energy: -439.130246 Gnorm: 0.729820 CPU: 9.292 < Cycle: 7 Energy: -439.245283 Gnorm: 0.578218 CPU: 9.295 < Cycle: 8 Energy: -439.303652 Gnorm: 0.488252 CPU: 9.296 < Cycle: 9 Energy: -439.352991 Gnorm: 0.594040 CPU: 9.298 < Cycle: 10 Energy: -439.391718 Gnorm: 0.442661 CPU: 9.300 < Cycle: 11 Energy: -439.420451 Gnorm: 0.372691 CPU: 9.302 < Cycle: 12 Energy: -439.454665 Gnorm: 0.494048 CPU: 9.303 < Cycle: 13 Energy: -439.501872 Gnorm: 0.470098 CPU: 9.305 < Cycle: 14 Energy: -439.713839 Gnorm: 0.725741 CPU: 9.307 < Cycle: 15 Energy: -439.770216 Gnorm: 0.524854 CPU: 9.310 < Cycle: 16 Energy: -439.820909 Gnorm: 0.599886 CPU: 9.311 < Cycle: 17 Energy: -439.885917 Gnorm: 0.617450 CPU: 9.313 < Cycle: 18 Energy: -440.008636 Gnorm: 0.604553 CPU: 9.316 < Cycle: 19 Energy: -440.085524 Gnorm: 0.713585 CPU: 9.317 < Cycle: 20 Energy: -440.134171 Gnorm: 0.392977 CPU: 9.319 < Cycle: 21 Energy: -440.159768 Gnorm: 0.230039 CPU: 9.321 < Cycle: 22 Energy: -440.169465 Gnorm: 0.234749 CPU: 9.323 < Cycle: 23 Energy: -440.175778 Gnorm: 0.180108 CPU: 9.325 < Cycle: 24 Energy: -440.252444 Gnorm: 0.412598 CPU: 9.328 < Cycle: 25 Energy: -440.282173 Gnorm: 0.264330 CPU: 9.330 < Cycle: 26 Energy: -440.290562 Gnorm: 0.239000 CPU: 9.331 < Cycle: 27 Energy: -440.309816 Gnorm: 0.312347 CPU: 9.334 < Cycle: 28 Energy: -440.322580 Gnorm: 0.269461 CPU: 9.335 < Cycle: 29 Energy: -440.341642 Gnorm: 0.238388 CPU: 9.338 < Cycle: 30 Energy: -440.347508 Gnorm: 0.138282 CPU: 9.339 < Cycle: 31 Energy: -440.350528 Gnorm: 0.133024 CPU: 9.341 < Cycle: 32 Energy: -440.354594 Gnorm: 0.144455 CPU: 9.343 < Cycle: 33 Energy: -440.357297 Gnorm: 0.119453 CPU: 9.345 < Cycle: 34 Energy: -440.367316 Gnorm: 0.144304 CPU: 9.347 < Cycle: 35 Energy: -440.376878 Gnorm: 0.163883 CPU: 9.349 < Cycle: 36 Energy: -440.383347 Gnorm: 0.250266 CPU: 9.350 < Cycle: 37 Energy: -440.393539 Gnorm: 0.167174 CPU: 9.353 < Cycle: 38 Energy: -440.400370 Gnorm: 0.137286 CPU: 9.355 < Cycle: 39 Energy: -440.402965 Gnorm: 0.123895 CPU: 9.357 < Cycle: 40 Energy: -440.404628 Gnorm: 0.095662 CPU: 9.358 < Cycle: 41 Energy: -440.406255 Gnorm: 0.094632 CPU: 9.360 < Cycle: 42 Energy: -440.409223 Gnorm: 0.158592 CPU: 9.362 < Cycle: 43 Energy: -440.413965 Gnorm: 0.092634 CPU: 9.364 < Cycle: 44 Energy: -440.415763 Gnorm: 0.062103 CPU: 9.365 < Cycle: 45 Energy: -440.416695 Gnorm: 0.077573 CPU: 9.367 < Cycle: 46 Energy: -440.417856 Gnorm: 0.074517 CPU: 9.369 < Cycle: 47 Energy: -440.418769 Gnorm: 0.064085 CPU: 9.371 < Cycle: 48 Energy: -440.419309 Gnorm: 0.053005 CPU: 9.372 < Cycle: 49 Energy: -440.420734 Gnorm: 0.060382 CPU: 9.374 < Cycle: 50 Energy: -440.421429 Gnorm: 0.054939 CPU: 9.376 < Cycle: 51 Energy: -440.421774 Gnorm: 0.044913 CPU: 9.378 < Cycle: 52 Energy: -440.422286 Gnorm: 0.038511 CPU: 9.379 < Cycle: 53 Energy: -440.422791 Gnorm: 0.059430 CPU: 9.381 < Cycle: 54 Energy: -440.423547 Gnorm: 0.054350 CPU: 9.383 < Cycle: 55 Energy: -440.424228 Gnorm: 0.051591 CPU: 9.385 < Cycle: 56 Energy: -440.425259 Gnorm: 0.081998 CPU: 9.387 < Cycle: 57 Energy: -440.426593 Gnorm: 0.066980 CPU: 9.388 < Cycle: 58 Energy: -440.427344 Gnorm: 0.069118 CPU: 9.390 < Cycle: 59 Energy: -440.427921 Gnorm: 0.038433 CPU: 9.392 < Cycle: 60 Energy: -440.428221 Gnorm: 0.031083 CPU: 9.394 < Cycle: 61 Energy: -440.428347 Gnorm: 0.029047 CPU: 9.395 < Cycle: 62 Energy: -440.428620 Gnorm: 0.039769 CPU: 9.397 < Cycle: 63 Energy: -440.428839 Gnorm: 0.028584 CPU: 9.399 < Cycle: 64 Energy: -440.428979 Gnorm: 0.024687 CPU: 9.401 < Cycle: 65 Energy: -440.429394 Gnorm: 0.052848 CPU: 9.403 < Cycle: 66 Energy: -440.429756 Gnorm: 0.034096 CPU: 9.405 < Cycle: 67 Energy: -440.429892 Gnorm: 0.028442 CPU: 9.406 < Cycle: 68 Energy: -440.430040 Gnorm: 0.021067 CPU: 9.408 < Cycle: 69 Energy: -440.430147 Gnorm: 0.019810 CPU: 9.410 < Cycle: 70 Energy: -440.430202 Gnorm: 0.017866 CPU: 9.412 < Cycle: 71 Energy: -440.430271 Gnorm: 0.017083 CPU: 9.413 < Cycle: 72 Energy: -440.430328 Gnorm: 0.019722 CPU: 9.415 < Cycle: 73 Energy: -440.430413 Gnorm: 0.026973 CPU: 9.417 < Cycle: 74 Energy: -440.430804 Gnorm: 0.017469 CPU: 9.419 < Cycle: 75 Energy: -440.430937 Gnorm: 0.016300 CPU: 9.421 < Cycle: 76 Energy: -440.430999 Gnorm: 0.024368 CPU: 9.423 < Cycle: 77 Energy: -440.431109 Gnorm: 0.019417 CPU: 9.424 < Cycle: 78 Energy: -440.431205 Gnorm: 0.026124 CPU: 9.426 < Cycle: 79 Energy: -440.431328 Gnorm: 0.019990 CPU: 9.428 < Cycle: 80 Energy: -440.431376 Gnorm: 0.013961 CPU: 9.430 < Cycle: 81 Energy: -440.431401 Gnorm: 0.012865 CPU: 9.431 < Cycle: 82 Energy: -440.431451 Gnorm: 0.009512 CPU: 9.433 < Cycle: 83 Energy: -440.431488 Gnorm: 0.011381 CPU: 9.435 < Cycle: 84 Energy: -440.431513 Gnorm: 0.011531 CPU: 9.437 < Cycle: 85 Energy: -440.431539 Gnorm: 0.008681 CPU: 9.438 < Cycle: 86 Energy: -440.431583 Gnorm: 0.009918 CPU: 9.440 < Cycle: 87 Energy: -440.431598 Gnorm: 0.008675 CPU: 9.442 < Cycle: 88 Energy: -440.431611 Gnorm: 0.006614 CPU: 9.444 < Cycle: 89 Energy: -440.431618 Gnorm: 0.008092 CPU: 9.445 < Cycle: 90 Energy: -440.431624 Gnorm: 0.005745 CPU: 9.447 < Cycle: 91 Energy: -440.431634 Gnorm: 0.007048 CPU: 9.449 < Cycle: 92 Energy: -440.431643 Gnorm: 0.008521 CPU: 9.451 < Cycle: 93 Energy: -440.431666 Gnorm: 0.006382 CPU: 9.452 < Cycle: 94 Energy: -440.431674 Gnorm: 0.007277 CPU: 9.454 < Cycle: 95 Energy: -440.431689 Gnorm: 0.008605 CPU: 9.456 < Cycle: 96 Energy: -440.431697 Gnorm: 0.005583 CPU: 9.458 < Cycle: 97 Energy: -440.431707 Gnorm: 0.006061 CPU: 9.459 < Cycle: 98 Energy: -440.431715 Gnorm: 0.004870 CPU: 9.461 < Cycle: 99 Energy: -440.431720 Gnorm: 0.006100 CPU: 9.463 < Cycle: 100 Energy: -440.431724 Gnorm: 0.004739 CPU: 9.465 < Cycle: 101 Energy: -440.431731 Gnorm: 0.006448 CPU: 9.466 < Cycle: 102 Energy: -440.431738 Gnorm: 0.006555 CPU: 9.468 < Cycle: 103 Energy: -440.431745 Gnorm: 0.005261 CPU: 9.470 < Cycle: 104 Energy: -440.431753 Gnorm: 0.005021 CPU: 9.472 < Cycle: 105 Energy: -440.431756 Gnorm: 0.004129 CPU: 9.474 < Cycle: 106 Energy: -440.431760 Gnorm: 0.003915 CPU: 9.475 < Cycle: 107 Energy: -440.431763 Gnorm: 0.003064 CPU: 9.477 < Cycle: 108 Energy: -440.431765 Gnorm: 0.003092 CPU: 9.479 < Cycle: 109 Energy: -440.431766 Gnorm: 0.002173 CPU: 9.481 < Cycle: 110 Energy: -440.431767 Gnorm: 0.002580 CPU: 9.482 < Cycle: 111 Energy: -440.431768 Gnorm: 0.002156 CPU: 9.484 < Cycle: 112 Energy: -440.431771 Gnorm: 0.003091 CPU: 9.486 < Cycle: 113 Energy: -440.431773 Gnorm: 0.004499 CPU: 9.488 < Cycle: 114 Energy: -440.431776 Gnorm: 0.003067 CPU: 9.489 < Cycle: 115 Energy: -440.431777 Gnorm: 0.002969 CPU: 9.491 < Cycle: 116 Energy: -440.431780 Gnorm: 0.002920 CPU: 9.493 < Cycle: 117 Energy: -440.431783 Gnorm: 0.003166 CPU: 9.495 < Cycle: 118 Energy: -440.431784 Gnorm: 0.002802 CPU: 9.496 < Cycle: 119 Energy: -440.431785 Gnorm: 0.002284 CPU: 9.498 < Cycle: 120 Energy: -440.431786 Gnorm: 0.002573 CPU: 9.500 < Cycle: 121 Energy: -440.431787 Gnorm: 0.001916 CPU: 9.502 < Cycle: 122 Energy: -440.431789 Gnorm: 0.001606 CPU: 9.503 < Cycle: 123 Energy: -440.431789 Gnorm: 0.001812 CPU: 9.505 < Cycle: 124 Energy: -440.431790 Gnorm: 0.001554 CPU: 9.507 < Cycle: 125 Energy: -440.431790 Gnorm: 0.002340 CPU: 9.509 < Cycle: 126 Energy: -440.431791 Gnorm: 0.001472 CPU: 9.510 < Cycle: 127 Energy: -440.431792 Gnorm: 0.001282 CPU: 9.512 < Cycle: 128 Energy: -440.431792 Gnorm: 0.001019 CPU: 9.514 < Cycle: 129 Energy: -440.431792 Gnorm: 0.000907 CPU: 9.516 < Cycle: 130 Energy: -440.431792 Gnorm: 0.000881 CPU: 9.517 < Cycle: 131 Energy: -440.431792 Gnorm: 0.000944 CPU: 9.519 < Cycle: 132 Energy: -440.431793 Gnorm: 0.001352 CPU: 9.521 < Cycle: 133 Energy: -440.431793 Gnorm: 0.001580 CPU: 9.523 < Cycle: 134 Energy: -440.431794 Gnorm: 0.001169 CPU: 9.525 < Cycle: 135 Energy: -440.431794 Gnorm: 0.001079 CPU: 9.526 < Cycle: 136 Energy: -440.431794 Gnorm: 0.000755 CPU: 9.528 < Cycle: 137 Energy: -440.431794 Gnorm: 0.001062 CPU: 9.530 < Cycle: 138 Energy: -440.431795 Gnorm: 0.001018 CPU: 9.532 < Cycle: 139 Energy: -440.431795 Gnorm: 0.000988 CPU: 9.533 < Cycle: 140 Energy: -440.431795 Gnorm: 0.000756 CPU: 9.535 < Cycle: 141 Energy: -440.431795 Gnorm: 0.000668 CPU: 9.537 < Cycle: 142 Energy: -440.431795 Gnorm: 0.000847 CPU: 9.539 < Cycle: 143 Energy: -440.431795 Gnorm: 0.000660 CPU: 9.540 < Cycle: 144 Energy: -440.431796 Gnorm: 0.000574 CPU: 9.542 < Cycle: 145 Energy: -440.431796 Gnorm: 0.000632 CPU: 9.544 --- > Cycle: 0 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.245 > Cycle: 1 Energy: -438.192888 Gnorm: 1.045561 CPU: 11.247 > Cycle: 2 Energy: -438.385829 Gnorm: 0.935965 CPU: 11.251 > Cycle: 3 Energy: -438.498062 Gnorm: 0.663155 CPU: 11.253 > Cycle: 4 Energy: -438.769041 Gnorm: 1.067819 CPU: 11.256 > Cycle: 5 Energy: -438.972649 Gnorm: 1.206528 CPU: 11.259 > Cycle: 6 Energy: -439.130245 Gnorm: 0.729820 CPU: 11.261 > Cycle: 7 Energy: -439.245283 Gnorm: 0.578217 CPU: 11.264 > Cycle: 8 Energy: -439.303651 Gnorm: 0.488252 CPU: 11.266 > Cycle: 9 Energy: -439.352990 Gnorm: 0.594040 CPU: 11.269 > Cycle: 10 Energy: -439.391718 Gnorm: 0.442661 CPU: 11.271 > Cycle: 11 Energy: -439.420451 Gnorm: 0.372691 CPU: 11.274 > Cycle: 12 Energy: -439.454665 Gnorm: 0.494048 CPU: 11.276 > Cycle: 13 Energy: -439.501871 Gnorm: 0.470098 CPU: 11.279 > Cycle: 14 Energy: -439.713839 Gnorm: 0.725742 CPU: 11.282 > Cycle: 15 Energy: -439.770216 Gnorm: 0.524855 CPU: 11.285 > Cycle: 16 Energy: -439.820909 Gnorm: 0.599886 CPU: 11.288 > Cycle: 17 Energy: -439.885917 Gnorm: 0.617450 CPU: 11.291 > Cycle: 18 Energy: -440.008636 Gnorm: 0.604553 CPU: 11.293 > Cycle: 19 Energy: -440.085524 Gnorm: 0.713585 CPU: 11.296 > Cycle: 20 Energy: -440.134171 Gnorm: 0.392978 CPU: 11.299 > Cycle: 21 Energy: -440.159768 Gnorm: 0.230041 CPU: 11.302 > Cycle: 22 Energy: -440.169464 Gnorm: 0.234751 CPU: 11.305 > Cycle: 23 Energy: -440.175778 Gnorm: 0.180107 CPU: 11.308 > Cycle: 24 Energy: -440.252444 Gnorm: 0.412590 CPU: 11.312 > Cycle: 25 Energy: -440.282173 Gnorm: 0.264331 CPU: 11.315 > Cycle: 26 Energy: -440.290561 Gnorm: 0.238996 CPU: 11.317 > Cycle: 27 Energy: -440.309814 Gnorm: 0.312349 CPU: 11.320 > Cycle: 28 Energy: -440.322580 Gnorm: 0.269466 CPU: 11.323 > Cycle: 29 Energy: -440.341640 Gnorm: 0.238392 CPU: 11.326 > Cycle: 30 Energy: -440.347506 Gnorm: 0.138281 CPU: 11.328 > Cycle: 31 Energy: -440.350528 Gnorm: 0.133025 CPU: 11.331 > Cycle: 32 Energy: -440.354593 Gnorm: 0.144453 CPU: 11.333 > Cycle: 33 Energy: -440.357296 Gnorm: 0.119455 CPU: 11.336 > Cycle: 34 Energy: -440.367317 Gnorm: 0.144304 CPU: 11.339 > Cycle: 35 Energy: -440.376878 Gnorm: 0.163894 CPU: 11.341 > Cycle: 36 Energy: -440.383347 Gnorm: 0.250261 CPU: 11.344 > Cycle: 37 Energy: -440.393539 Gnorm: 0.167161 CPU: 11.347 > Cycle: 38 Energy: -440.400368 Gnorm: 0.137326 CPU: 11.350 > Cycle: 39 Energy: -440.402965 Gnorm: 0.123879 CPU: 11.352 > Cycle: 40 Energy: -440.404629 Gnorm: 0.095676 CPU: 11.355 > Cycle: 41 Energy: -440.406255 Gnorm: 0.094636 CPU: 11.357 > Cycle: 42 Energy: -440.409224 Gnorm: 0.158609 CPU: 11.360 > Cycle: 43 Energy: -440.413965 Gnorm: 0.092650 CPU: 11.362 > Cycle: 44 Energy: -440.415763 Gnorm: 0.062112 CPU: 11.365 > Cycle: 45 Energy: -440.416695 Gnorm: 0.077571 CPU: 11.367 > Cycle: 46 Energy: -440.417856 Gnorm: 0.074522 CPU: 11.370 > Cycle: 47 Energy: -440.418769 Gnorm: 0.064095 CPU: 11.372 > Cycle: 48 Energy: -440.419310 Gnorm: 0.052990 CPU: 11.375 > Cycle: 49 Energy: -440.420735 Gnorm: 0.060371 CPU: 11.377 > Cycle: 50 Energy: -440.421430 Gnorm: 0.054895 CPU: 11.380 > Cycle: 51 Energy: -440.421774 Gnorm: 0.044937 CPU: 11.382 > Cycle: 52 Energy: -440.422287 Gnorm: 0.038452 CPU: 11.385 > Cycle: 53 Energy: -440.422797 Gnorm: 0.059506 CPU: 11.387 > Cycle: 54 Energy: -440.423549 Gnorm: 0.054434 CPU: 11.390 > Cycle: 55 Energy: -440.424227 Gnorm: 0.051597 CPU: 11.392 > Cycle: 56 Energy: -440.425252 Gnorm: 0.081643 CPU: 11.394 > Cycle: 57 Energy: -440.426586 Gnorm: 0.066917 CPU: 11.397 > Cycle: 58 Energy: -440.427333 Gnorm: 0.069090 CPU: 11.399 > Cycle: 59 Energy: -440.427913 Gnorm: 0.038489 CPU: 11.402 > Cycle: 60 Energy: -440.428215 Gnorm: 0.031026 CPU: 11.404 > Cycle: 61 Energy: -440.428342 Gnorm: 0.029136 CPU: 11.407 > Cycle: 62 Energy: -440.428615 Gnorm: 0.039671 CPU: 11.409 > Cycle: 63 Energy: -440.428832 Gnorm: 0.028367 CPU: 11.412 > Cycle: 64 Energy: -440.428971 Gnorm: 0.024762 CPU: 11.414 > Cycle: 65 Energy: -440.429398 Gnorm: 0.053194 CPU: 11.417 > Cycle: 66 Energy: -440.429759 Gnorm: 0.034098 CPU: 11.419 > Cycle: 67 Energy: -440.429896 Gnorm: 0.028566 CPU: 11.422 > Cycle: 68 Energy: -440.430044 Gnorm: 0.021025 CPU: 11.424 > Cycle: 69 Energy: -440.430152 Gnorm: 0.019780 CPU: 11.427 > Cycle: 70 Energy: -440.430208 Gnorm: 0.017994 CPU: 11.429 > Cycle: 71 Energy: -440.430276 Gnorm: 0.017122 CPU: 11.432 > Cycle: 72 Energy: -440.430334 Gnorm: 0.019695 CPU: 11.435 > Cycle: 73 Energy: -440.430418 Gnorm: 0.027150 CPU: 11.437 > Cycle: 74 Energy: -440.430809 Gnorm: 0.017108 CPU: 11.440 > Cycle: 75 Energy: -440.430940 Gnorm: 0.014955 CPU: 11.443 > Cycle: 76 Energy: -440.431054 Gnorm: 0.020502 CPU: 11.445 > Cycle: 77 Energy: -440.431122 Gnorm: 0.024130 CPU: 11.447 > Cycle: 78 Energy: -440.431255 Gnorm: 0.025072 CPU: 11.450 > Cycle: 79 Energy: -440.431360 Gnorm: 0.020941 CPU: 11.452 > Cycle: 80 Energy: -440.431410 Gnorm: 0.016423 CPU: 11.455 > Cycle: 81 Energy: -440.431452 Gnorm: 0.013853 CPU: 11.457 > Cycle: 82 Energy: -440.431492 Gnorm: 0.013991 CPU: 11.460 > Cycle: 83 Energy: -440.431517 Gnorm: 0.007962 CPU: 11.462 > Cycle: 84 Energy: -440.431543 Gnorm: 0.008502 CPU: 11.465 > Cycle: 85 Energy: -440.431563 Gnorm: 0.007527 CPU: 11.467 > Cycle: 86 Energy: -440.431619 Gnorm: 0.006224 CPU: 11.470 > Cycle: 87 Energy: -440.431627 Gnorm: 0.009543 CPU: 11.473 > Cycle: 88 Energy: -440.431646 Gnorm: 0.005535 CPU: 11.475 > Cycle: 89 Energy: -440.431679 Gnorm: 0.009131 CPU: 11.478 > Cycle: 90 Energy: -440.431686 Gnorm: 0.005969 CPU: 11.481 > Cycle: 91 Energy: -440.431692 Gnorm: 0.004028 CPU: 11.483 > Cycle: 92 Energy: -440.431697 Gnorm: 0.006556 CPU: 11.486 > Cycle: 93 Energy: -440.431711 Gnorm: 0.006125 CPU: 11.488 > Cycle: 94 Energy: -440.431722 Gnorm: 0.005510 CPU: 11.491 > Cycle: 95 Energy: -440.431728 Gnorm: 0.004578 CPU: 11.494 > Cycle: 96 Energy: -440.431731 Gnorm: 0.003626 CPU: 11.496 > Cycle: 97 Energy: -440.431737 Gnorm: 0.006475 CPU: 11.499 > Cycle: 98 Energy: -440.431743 Gnorm: 0.005676 CPU: 11.501 > Cycle: 99 Energy: -440.431748 Gnorm: 0.004659 CPU: 11.504 > Cycle: 100 Energy: -440.431750 Gnorm: 0.002630 CPU: 11.506 > Cycle: 101 Energy: -440.431752 Gnorm: 0.002730 CPU: 11.509 > Cycle: 102 Energy: -440.431753 Gnorm: 0.003254 CPU: 11.511 > Cycle: 103 Energy: -440.431758 Gnorm: 0.004430 CPU: 11.514 > Cycle: 104 Energy: -440.431767 Gnorm: 0.003080 CPU: 11.516 > Cycle: 105 Energy: -440.431770 Gnorm: 0.003244 CPU: 11.519 > Cycle: 106 Energy: -440.431774 Gnorm: 0.005410 CPU: 11.522 > Cycle: 107 Energy: -440.431778 Gnorm: 0.003514 CPU: 11.524 > Cycle: 108 Energy: -440.431780 Gnorm: 0.003420 CPU: 11.527 > Cycle: 109 Energy: -440.431782 Gnorm: 0.002684 CPU: 11.529 > Cycle: 110 Energy: -440.431783 Gnorm: 0.002357 CPU: 11.532 > Cycle: 111 Energy: -440.431784 Gnorm: 0.002329 CPU: 11.534 > Cycle: 112 Energy: -440.431786 Gnorm: 0.002729 CPU: 11.537 > Cycle: 113 Energy: -440.431788 Gnorm: 0.002222 CPU: 11.540 > Cycle: 114 Energy: -440.431788 Gnorm: 0.001624 CPU: 11.542 > Cycle: 115 Energy: -440.431790 Gnorm: 0.001975 CPU: 11.545 1578,1579c1530,1531 < Final energy = -440.43179565 eV < Final Gnorm = 0.00059772 --- > Final energy = -440.43179055 eV > Final Gnorm = 0.00071669 1584,1587c1536,1539 < Interatomic potentials = 123.72286763 eV < Monopole - monopole (real) = -233.63363312 eV < Monopole - monopole (recip)= -330.52103016 eV < Monopole - monopole (total)= -564.15466328 eV --- > Interatomic potentials = 123.72294041 eV > Monopole - monopole (real) = -233.63370059 eV > Monopole - monopole (recip)= -330.52103036 eV > Monopole - monopole (total)= -564.15473095 eV 1589c1541 < Total lattice energy = -440.43179565 eV --- > Total lattice energy = -440.43179055 eV 1591c1543 < Total lattice energy = -42494.9357 kJ/(mole unit cells) --- > Total lattice energy = -42494.9352 kJ/(mole unit cells) 1601,1611c1553,1563 < 2 Ti2 c 0.500042 0.500042 0.749999 0.000000 < 3 Ti3 c 0.000064 0.000064 0.499998 0.000000 < 4 Ti4 c 0.500042 0.500042 0.249998 0.000000 < 5 O1 c 0.217253 0.217253 0.642950 0.000000 < 6 O2 c 0.782886 0.782886 0.357041 0.000000 < 7 O3 c 0.282892 0.282892 0.392954 0.000000 < 8 O4 c 0.717201 0.717201 0.107042 0.000000 < 9 O5 c 0.217203 0.217203 0.142957 0.000000 < 10 O6 c 0.282833 0.282833 0.892953 0.000000 < 11 O7 c 0.782835 0.782835 0.857042 0.000000 < 12 O8 c 0.717259 0.717259 0.607047 0.000000 --- > 2 Ti2 c 0.500123 0.500123 0.749988 0.000000 > 3 Ti3 c 0.000195 0.000195 0.499985 0.000000 > 4 Ti4 c 0.500124 0.500124 0.249989 0.000000 > 5 O1 c 0.217407 0.217407 0.642923 0.000000 > 6 O2 c 0.783040 0.783040 0.357009 0.000000 > 7 O3 c 0.283023 0.283023 0.392944 0.000000 > 8 O4 c 0.717220 0.717220 0.107027 0.000000 > 9 O5 c 0.217255 0.217255 0.142945 0.000000 > 10 O6 c 0.282851 0.282851 0.892934 0.000000 > 11 O7 c 0.782889 0.782889 0.857038 0.000000 > 12 O8 c 0.717393 0.717393 0.607030 0.000000 1621,1631c1573,1583 < 2 Ti2 c 0.001056 0.001056 0.007660 0.000000 < 3 Ti3 c 0.001070 0.001070 0.000574 0.000000 < 4 Ti4 c 0.000372 0.000372 -0.004934 0.000000 < 5 O1 c 0.000455 0.000455 -0.000441 0.000000 < 6 O2 c 0.001978 0.001978 0.007514 0.000000 < 7 O3 c 0.002618 0.002618 -0.006200 0.000000 < 8 O4 c 0.000000 0.000000 0.004184 0.000000 < 9 O5 c -0.000010 -0.000010 0.002690 0.000000 < 10 O6 c 0.000990 0.000990 -0.006310 0.000000 < 11 O7 c -0.000117 -0.000117 -0.009979 0.000000 < 12 O8 c 0.001718 0.001718 0.003442 0.000000 --- > 2 Ti2 c 0.000531 0.000531 -0.006954 0.000000 > 3 Ti3 c 0.005652 0.005652 0.003512 0.000000 > 4 Ti4 c 0.001630 0.001630 0.000308 0.000000 > 5 O1 c 0.005913 0.005913 0.000658 0.000000 > 6 O2 c 0.006433 0.006433 -0.005007 0.000000 > 7 O3 c 0.002368 0.002368 -0.003841 0.000000 > 8 O4 c -0.001126 -0.001126 0.001927 0.000000 > 9 O5 c 0.002212 0.002212 -0.007282 0.000000 > 10 O6 c -0.000917 -0.000917 -0.005832 0.000000 > 11 O7 c 0.004905 0.004905 0.006774 0.000000 > 12 O8 c 0.002356 0.002356 -0.003844 0.000000 1633c1585 < Maximum abs 0.002618 0.002618 0.009979 0.000000 --- > Maximum abs 0.006433 0.006433 0.007282 0.000000 1637c1589 < Time to end of optimisation = 9.5464 seconds --- > Time to end of optimisation = 11.5484 seconds 1644c1596 < Peak dynamic memory used = 0.58 MB --- > Peak dynamic memory used = 0.57 MB 1652,1653c1604,1606 < Calculation of reciprocal space energy and derivatives 0.1043 < Calculation of real space energy and derivatives 9.1218 --- > Calculation of reciprocal space energy and derivatives 0.1329 > Calculation of real space energy and derivatives 11.0879 > Global summation overhead 0.0011 1655c1608 < Total CPU time 9.5475 --- > Total CPU time 11.5489 1661c1614 < Job Finished at 15:29.35 21st December 2016 --- > Job Finished at 17:17.28 29th July 2013 example25.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 16c16 < Job Started at 15:29.35 21st December 2016 --- > Job Started at 09:27.22 29th July 2013 20c20 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 218c218 < Cycle: 0 Energy: -382.027788 Gnorm: 2.984359 CPU: 0.752 --- > Cycle: 0 Energy: -382.027788 Gnorm: 2.984359 CPU: 1.187 220,226c220,226 < Cycle: 1 Energy: -382.034439 Gnorm: 2.390180 CPU: 1.281 < Cycle: 2 Energy: -382.038940 Gnorm: 1.869842 CPU: 1.810 < Cycle: 3 Energy: -382.044500 Gnorm: 0.878841 CPU: 2.340 < Cycle: 4 Energy: -382.045745 Gnorm: 0.409973 CPU: 2.869 < Cycle: 5 Energy: -382.046091 Gnorm: 0.035334 CPU: 3.399 < Cycle: 6 Energy: -382.046092 Gnorm: 0.021170 CPU: 3.927 < Cycle: 7 Energy: -382.046092 Gnorm: 0.002717 CPU: 4.457 --- > Cycle: 1 Energy: -382.034439 Gnorm: 2.390180 CPU: 2.049 > Cycle: 2 Energy: -382.038940 Gnorm: 1.869842 CPU: 2.902 > Cycle: 3 Energy: -382.044500 Gnorm: 0.878841 CPU: 3.751 > Cycle: 4 Energy: -382.045745 Gnorm: 0.409973 CPU: 4.601 > Cycle: 5 Energy: -382.046091 Gnorm: 0.035334 CPU: 5.450 > Cycle: 6 Energy: -382.046092 Gnorm: 0.021170 CPU: 6.306 > Cycle: 7 Energy: -382.046092 Gnorm: 0.002717 CPU: 7.159 299c299 < Time to end of optimisation = 4.9862 seconds --- > Time to end of optimisation = 8.0100 seconds 302c302 < Peak dynamic memory used = 0.60 MB --- > Peak dynamic memory used = 0.59 MB 310,314c310,314 < Calculation of reciprocal space energy and derivatives 0.1920 < Calculation of real space energy and derivatives 1.4289 < Calculation of free energy and derivatives 4.9292 < Calculation of matrix inversion 0.0099 < Symmetry generation of equivalent positions 0.0004 --- > Calculation of reciprocal space energy and derivatives 0.4859 > Calculation of real space energy and derivatives 2.6740 > Calculation of free energy and derivatives 7.9033 > Calculation of matrix inversion 0.0060 > Symmetry generation of equivalent positions 0.0002 316c316 < Total CPU time 4.9862 --- > Total CPU time 8.0101 323c323 < Job Finished at 15:29.40 21st December 2016 --- > Job Finished at 09:27.30 29th July 2013 example26.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 18c18 < Job Started at 15:29.40 21st December 2016 --- > Job Started at 16:43.57 29th July 2013 22c22 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 311c311 < Cycle: 0 Energy: -314.698119 Gnorm: 19.420558 CPU: 0.011 --- > Cycle: 0 Energy: -314.698119 Gnorm: 19.420558 CPU: 0.014 313,315c313,315 < Cycle: 1 Energy: -315.172727 Gnorm: 0.362449 CPU: 0.021 < Cycle: 2 Energy: -315.173273 Gnorm: 0.057909 CPU: 0.029 < Cycle: 3 Energy: -315.173281 Gnorm: 0.002412 CPU: 0.037 --- > Cycle: 1 Energy: -315.172727 Gnorm: 0.362449 CPU: 0.029 > Cycle: 2 Energy: -315.173273 Gnorm: 0.057909 CPU: 0.041 > Cycle: 3 Energy: -315.173281 Gnorm: 0.002412 CPU: 0.053 322c322 < Final Gnorm = 0.00009271 --- > Final Gnorm = 0.00009270 470,472c470,472 < x 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 < y -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 < z -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 --- > x 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 > y -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 > z -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 482,483c482,483 < y -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 < z -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 --- > y 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 > z 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 520c520 < Time to end of optimisation = 0.0593 seconds --- > Time to end of optimisation = 0.0896 seconds 571c571 < Cycle: 0 Energy: -309.393362 Gnorm: 19.306190 CPU: 0.064 --- > Cycle: 0 Energy: -309.393362 Gnorm: 19.306190 CPU: 0.097 573,575c573,575 < Cycle: 1 Energy: -309.799854 Gnorm: 0.555717 CPU: 0.074 < Cycle: 2 Energy: -309.800799 Gnorm: 0.051393 CPU: 0.082 < Cycle: 3 Energy: -309.800806 Gnorm: 0.003040 CPU: 0.090 --- > Cycle: 1 Energy: -309.799854 Gnorm: 0.555717 CPU: 0.112 > Cycle: 2 Energy: -309.800799 Gnorm: 0.051393 CPU: 0.124 > Cycle: 3 Energy: -309.800806 Gnorm: 0.003040 CPU: 0.136 582c582 < Final Gnorm = 0.00009611 --- > Final Gnorm = 0.00009612 731,733c731,733 < x -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 < y 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 < z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 --- > x -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 > y 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 > z 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 742,744c742,744 < x -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 < y 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 < z 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 --- > x -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 > y 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 > z 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 781c781 < Time to end of optimisation = 0.1119 seconds --- > Time to end of optimisation = 0.1722 seconds 832c832 < Cycle: 0 Energy: -304.088605 Gnorm: 19.393728 CPU: 0.117 --- > Cycle: 0 Energy: -304.088605 Gnorm: 19.393728 CPU: 0.180 834,836c834,836 < Cycle: 1 Energy: -304.563835 Gnorm: 0.679302 CPU: 0.127 < Cycle: 2 Energy: -304.565100 Gnorm: 0.070721 CPU: 0.135 < Cycle: 3 Energy: -304.565126 Gnorm: 0.001669 CPU: 0.143 --- > Cycle: 1 Energy: -304.563835 Gnorm: 0.679302 CPU: 0.195 > Cycle: 2 Energy: -304.565100 Gnorm: 0.070721 CPU: 0.206 > Cycle: 3 Energy: -304.565126 Gnorm: 0.001669 CPU: 0.218 992,994c992,994 < x -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 < y 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 < z -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 --- > x -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 > y -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 > z 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 1003,1005c1003,1005 < x -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 < y 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 < z -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 --- > x -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 > y -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 > z 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1042c1042 < Time to end of optimisation = 0.1648 seconds --- > Time to end of optimisation = 0.2542 seconds 1045c1045 < Peak dynamic memory used = 0.62 MB --- > Peak dynamic memory used = 0.61 MB 1053,1057c1053,1057 < Calculation of reciprocal space energy and derivatives 0.0031 < Calculation of reciprocal space energy using symmetry 0.0047 < Calculation of real space energy and derivatives 0.0352 < Calculation of real space energy using symmetry 0.1068 < Symmetry generation of equivalent positions 0.0007 --- > Calculation of reciprocal space energy and derivatives 0.0046 > Calculation of reciprocal space energy using symmetry 0.0067 > Calculation of real space energy and derivatives 0.0651 > Calculation of real space energy using symmetry 0.1653 > Symmetry generation of equivalent positions 0.0009 1059c1059 < Total CPU time 0.1648 --- > Total CPU time 0.2542 1066c1066 < Job Finished at 15:29.40 21st December 2016 --- > Job Finished at 16:43.57 29th July 2013 example27.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 14c14 < Job Started at 15:29.40 21st December 2016 --- > Job Started at 09:27.30 29th July 2013 18c18 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 179c179 < Cycle: 0 Energy: -243.111953 Gnorm: 0.040576 CPU: 0.012 --- > Cycle: 0 Energy: -243.111953 Gnorm: 0.040576 CPU: 0.007 181c181 < Cycle: 1 Energy: -243.119218 Gnorm: 0.000625 CPU: 0.019 --- > Cycle: 1 Energy: -243.119218 Gnorm: 0.000625 CPU: 0.013 194c194 < Monopole - monopole (real) = -115.57703544 eV --- > Monopole - monopole (real) = -115.57703545 eV 258c258 < Time to end of optimisation = 0.0273 seconds --- > Time to end of optimisation = 0.0187 seconds 261c261 < Peak dynamic memory used = 0.57 MB --- > Peak dynamic memory used = 0.56 MB 269,271c269,270 < Calculation of reciprocal space energy and derivatives 0.0066 < Calculation of real space energy and derivatives 0.0097 < Calculation of matrix inversion 0.0002 --- > Calculation of reciprocal space energy and derivatives 0.0051 > Calculation of real space energy and derivatives 0.0082 273c272 < Total CPU time 0.0273 --- > Total CPU time 0.0187 280c279 < Job Finished at 15:29.40 21st December 2016 --- > Job Finished at 09:27.30 29th July 2013 example28.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 20c20 < Job Started at 15:29.40 21st December 2016 --- > Job Started at 09:27.30 29th July 2013 24c24 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 200c200 < Cycle: 0 Energy: -37.022250 Gnorm: 0.113417 CPU: 0.010 --- > Cycle: 0 Energy: -37.022250 Gnorm: 0.113417 CPU: 0.005 202c202 < Cycle: 1 Energy: -37.037804 Gnorm: 0.000433 CPU: 0.011 --- > Cycle: 1 Energy: -37.037804 Gnorm: 0.000433 CPU: 0.006 369,371c369,371 < x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 < y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 < z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 --- > x -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 > y -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 > z -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 404a405,406 > K direction for n-a correction at gamma = 1.00000 1.00000 1.00000 > 424c426 < Time to end of optimisation = 0.0161 seconds --- > Time to end of optimisation = 0.0088 seconds 523c525 < Cycle: 0 Defect Energy: 8.733285 Gnorm: 2.496828 CPU: 0.024 --- > Cycle: 0 Defect Energy: 8.733285 Gnorm: 2.496828 CPU: 0.014 525,534c527,536 < Cycle: 1 Defect Energy: 8.332045 Gnorm: 0.058767 CPU: 0.031 < Cycle: 2 Defect Energy: 8.332807 Gnorm: 0.039540 CPU: 0.034 < Cycle: 3 Defect Energy: 8.333324 Gnorm: 0.027657 CPU: 0.035 < Cycle: 4 Defect Energy: 8.333692 Gnorm: 0.019363 CPU: 0.038 < Cycle: 5 Defect Energy: 8.333955 Gnorm: 0.013557 CPU: 0.040 < Cycle: 6 Defect Energy: 8.334141 Gnorm: 0.009491 CPU: 0.043 < Cycle: 7 Defect Energy: 8.334272 Gnorm: 0.006644 CPU: 0.045 < Cycle: 8 Defect Energy: 8.334365 Gnorm: 0.004651 CPU: 0.048 < Cycle: 9 Defect Energy: 8.334430 Gnorm: 0.003256 CPU: 0.050 < Cycle: 10 Defect Energy: 8.334476 Gnorm: 0.002279 CPU: 0.053 --- > Cycle: 1 Defect Energy: 8.332045 Gnorm: 0.058767 CPU: 0.018 > Cycle: 2 Defect Energy: 8.332807 Gnorm: 0.039540 CPU: 0.019 > Cycle: 3 Defect Energy: 8.333324 Gnorm: 0.027657 CPU: 0.021 > Cycle: 4 Defect Energy: 8.333692 Gnorm: 0.019363 CPU: 0.022 > Cycle: 5 Defect Energy: 8.333955 Gnorm: 0.013557 CPU: 0.024 > Cycle: 6 Defect Energy: 8.334141 Gnorm: 0.009491 CPU: 0.025 > Cycle: 7 Defect Energy: 8.334272 Gnorm: 0.006644 CPU: 0.026 > Cycle: 8 Defect Energy: 8.334365 Gnorm: 0.004651 CPU: 0.028 > Cycle: 9 Defect Energy: 8.334430 Gnorm: 0.003256 CPU: 0.029 > Cycle: 10 Defect Energy: 8.334476 Gnorm: 0.002279 CPU: 0.031 536,539c538,541 < Cycle: 11 Defect Energy: 8.334508 Gnorm: 0.001597 CPU: 0.058 < Cycle: 12 Defect Energy: 8.334530 Gnorm: 0.001118 CPU: 0.061 < Cycle: 13 Defect Energy: 8.334546 Gnorm: 0.000782 CPU: 0.063 < Cycle: 14 Defect Energy: 8.334557 Gnorm: 0.000548 CPU: 0.066 --- > Cycle: 11 Defect Energy: 8.334508 Gnorm: 0.001597 CPU: 0.034 > Cycle: 12 Defect Energy: 8.334530 Gnorm: 0.001118 CPU: 0.035 > Cycle: 13 Defect Energy: 8.334546 Gnorm: 0.000782 CPU: 0.037 > Cycle: 14 Defect Energy: 8.334557 Gnorm: 0.000548 CPU: 0.038 607c609 < Time to end of optimisation = 0.0686 seconds --- > Time to end of optimisation = 0.0399 seconds 618c620 < Calculation of Bond Order energy and derivatives 0.0347 --- > Calculation of Bond Order energy and derivatives 0.0221 621,624c623,625 < Calculation for region 1 energy and derivatives (2-b) 0.0048 < Calculation for region 2a energy 0.0038 < Calculation of matrix inversion 0.0002 < Symmetry generation of equivalent positions 0.0010 --- > Calculation for region 1 energy and derivatives (2-b) 0.0017 > Calculation for region 2a energy 0.0025 > Symmetry generation of equivalent positions 0.0007 626c627 < Total CPU time 0.0687 --- > Total CPU time 0.0401 636c637 < Job Finished at 15:29.41 21st December 2016 --- > Job Finished at 09:27.30 29th July 2013 example29.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 17c17 < Job Started at 15:29.41 21st December 2016 --- > Job Started at 09:27.30 29th July 2013 21c21 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 222c222 < Cycle: 0 Energy: -63.508950 Gnorm: 14.103850 CPU: 3.762 --- > Cycle: 0 Energy: -63.508950 Gnorm: 14.103850 CPU: 5.754 224,225c224,225 < Cycle: 1 Energy: -63.616818 Gnorm: 0.153552 CPU: 3.768 < Cycle: 2 Energy: -63.617080 Gnorm: 0.041117 CPU: 3.775 --- > Cycle: 1 Energy: -63.616818 Gnorm: 0.153552 CPU: 5.763 > Cycle: 2 Energy: -63.617080 Gnorm: 0.041117 CPU: 5.773 419c419 < Time to end of optimisation = 14.4256 seconds --- > Time to end of optimisation = 21.9354 seconds 435c435 < Peak dynamic memory used = 0.69 MB --- > Peak dynamic memory used = 0.57 MB 443,448c443,448 < Calculation of reciprocal space energy and derivatives 0.0021 < Calculation of reciprocal space energy using symmetry 0.0004 < Calculation of real space energy and derivatives 0.0187 < Calculation of real space energy using symmetry 0.0145 < Calculation of many-body energy and derivatives 14.3399 < Calculation of phonons 3.2121 --- > Calculation of reciprocal space energy and derivatives 0.0042 > Calculation of reciprocal space energy using symmetry 0.0007 > Calculation of real space energy and derivatives 0.0272 > Calculation of real space energy using symmetry 0.0198 > Calculation of many-body energy and derivatives 21.8287 > Calculation of phonons 4.6549 450,451c450,451 < Electronegativity equalisation 0.0345 < Symmetry generation of equivalent positions 0.0008 --- > Electronegativity equalisation 0.0403 > Symmetry generation of equivalent positions 0.0002 453c453 < Total CPU time 14.4270 --- > Total CPU time 21.9360 457c457 < Job Finished at 15:29.55 21st December 2016 --- > Job Finished at 09:27.52 29th July 2013 example2.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 16c16 < Job Started at 15:29.55 21st December 2016 --- > Job Started at 09:00.37 29th July 2013 20c20 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 187c187 < Cycle: 0 Sum sqs: 44.629893 Gnorm: 9302.085715 CPU: 0.017 --- > Cycle: 0 Sum sqs: 44.629893 Gnorm: 9302.085715 CPU: 0.014 189,192c189,192 < Cycle: 1 Sum sqs: 44.391505 Gnorm: 1868.540924 CPU: 0.030 < Cycle: 2 Sum sqs: 44.303615 Gnorm: 1348.759768 CPU: 0.041 < Cycle: 3 Sum sqs: 44.286570 Gnorm: 167.659024 CPU: 0.052 < Cycle: 4 Sum sqs: 44.285227 Gnorm: 0.038738 CPU: 0.063 --- > Cycle: 1 Sum sqs: 44.391505 Gnorm: 1868.540923 CPU: 0.025 > Cycle: 2 Sum sqs: 44.303615 Gnorm: 1348.759768 CPU: 0.036 > Cycle: 3 Sum sqs: 44.286570 Gnorm: 167.659023 CPU: 0.046 > Cycle: 4 Sum sqs: 44.285227 Gnorm: 0.038736 CPU: 0.056 200c200 < Final gradient norm = 0.038738 --- > Final gradient norm = 0.038736 221c221 < 2 -0.002505 Shell position 1 3 x --- > 2 -0.002507 Shell position 1 3 x 223c223 < 4 0.011216 Shell position 1 3 z --- > 4 0.011211 Shell position 1 3 z 294c294 < Total time to end of fitting = 0.0637 seconds --- > Total time to end of fitting = 0.0575 seconds 338c338 < Cycle: 0 Energy: -386.129916 Gnorm: 0.739413 CPU: 0.066 --- > Cycle: 0 Energy: -386.129916 Gnorm: 0.739413 CPU: 0.060 340,342c340,342 < Cycle: 1 Energy: -386.166774 Gnorm: 0.343048 CPU: 0.068 < Cycle: 2 Energy: -386.169877 Gnorm: 0.065131 CPU: 0.071 < Cycle: 3 Energy: -386.169951 Gnorm: 0.012731 CPU: 0.074 --- > Cycle: 1 Energy: -386.166774 Gnorm: 0.343048 CPU: 0.062 > Cycle: 2 Energy: -386.169877 Gnorm: 0.065131 CPU: 0.066 > Cycle: 3 Energy: -386.169951 Gnorm: 0.012731 CPU: 0.068 354c354 < Interatomic potentials = 106.68131799 eV --- > Interatomic potentials = 106.68131798 eV 415c415 < Time to end of optimisation = 0.0764 seconds --- > Time to end of optimisation = 0.0712 seconds 418c418 < Peak dynamic memory used = 0.54 MB --- > Peak dynamic memory used = 0.52 MB 426,432c426,431 < Calculation of reciprocal space energy and derivatives 0.0004 < Calculation of reciprocal space energy using symmetry 0.0078 < Calculation of real space energy using symmetry 0.0499 < Calculation of three-body energy and derivatives 0.0083 < Calculation of matrix inversion 0.0002 < Sum of squares for fitting 0.0013 < Symmetry generation of equivalent positions 0.0009 --- > Calculation of reciprocal space energy and derivatives 0.0003 > Calculation of reciprocal space energy using symmetry 0.0079 > Calculation of real space energy using symmetry 0.0503 > Calculation of three-body energy and derivatives 0.0068 > Sum of squares for fitting 0.0015 > Symmetry generation of equivalent positions 0.0011 434c433 < Total CPU time 0.0764 --- > Total CPU time 0.0712 441c440 < Job Finished at 15:29.55 21st December 2016 --- > Job Finished at 09:00.37 29th July 2013 example30.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.3.0 * Last modified = 29th September 2014 * 14c14 < Job Started at 15:29.55 21st December 2016 --- > Job Started at 16:39.29 29th September 2014 18c18 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 40c40 < 5.042909 0.000000 0.000000 --- > 5.042909 -0.000000 0.000000 162c162 < Region 2-2 interaction = -75.13529853 eV --- > Region 2-2 interaction = -75.13529849 eV 164c164 < Total lattice energy = -195.18371547 eV --- > Total lattice energy = -195.18371544 eV 194c194 < Cycle: 0 Energy: -195.183715 Gnorm: 0.762852 CPU: 0.119 --- > Cycle: 0 Energy: -195.183715 Gnorm: 0.762852 CPU: 0.143 196,200c196,200 < Cycle: 1 Energy: -196.369748 Gnorm: 0.298346 CPU: 0.122 < Cycle: 2 Energy: -196.612181 Gnorm: 0.124009 CPU: 0.125 < Cycle: 3 Energy: -196.663188 Gnorm: 0.023900 CPU: 0.127 < Cycle: 4 Energy: -196.664117 Gnorm: 0.004896 CPU: 0.130 < Cycle: 5 Energy: -196.664153 Gnorm: 0.000514 CPU: 0.132 --- > Cycle: 1 Energy: -196.369748 Gnorm: 0.298346 CPU: 0.144 > Cycle: 2 Energy: -196.612181 Gnorm: 0.124009 CPU: 0.146 > Cycle: 3 Energy: -196.663188 Gnorm: 0.023900 CPU: 0.148 > Cycle: 4 Energy: -196.664117 Gnorm: 0.004896 CPU: 0.149 > Cycle: 5 Energy: -196.664153 Gnorm: 0.000514 CPU: 0.151 206c206 < Final energy = -196.66415387 eV --- > Final energy = -196.66415383 eV 218c218 < Region 2-2 interaction = -75.10231754 eV --- > Region 2-2 interaction = -75.10231750 eV 220c220 < Total lattice energy = -196.66415387 eV --- > Total lattice energy = -196.66415383 eV 314c314 < Time to end of optimisation = 0.1350 seconds --- > Time to end of optimisation = 0.1528 seconds 325,326c325 < Calculation of Brenner energy and derivatives 0.1261 < Calculation of matrix inversion 0.0004 --- > Calculation of Brenner energy and derivatives 0.1468 328c327 < Total CPU time 0.1350 --- > Total CPU time 0.1528 332c331 < Job Finished at 15:29.56 21st December 2016 --- > Job Finished at 16:39.29 29th September 2014 example31.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 15c15 < Job Started at 15:29.56 21st December 2016 --- > Job Started at 09:27.53 29th July 2013 19c19 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 140,141c140,141 < Monopole - monopole (recip)= -567.97575232 eV < Monopole - monopole (total)= -1120.87766461 eV --- > Monopole - monopole (recip)= -567.97575221 eV > Monopole - monopole (total)= -1120.87766449 eV 143c143 < Total lattice energy = -943.50180650 eV --- > Total lattice energy = -943.50180638 eV 171c171 < Cycle: 0 Energy: -943.501806 Gnorm: 0.083286 CPU: 0.011 --- > Cycle: 0 Energy: -943.501806 Gnorm: 0.083286 CPU: 0.013 173c173 < Cycle: 1 Energy: -943.517875 Gnorm: 0.000449 CPU: 0.021 --- > Cycle: 1 Energy: -943.517874 Gnorm: 0.000448 CPU: 0.029 179c179 < Final energy = -943.51787550 eV --- > Final energy = -943.51787527 eV 185,188c185,188 < Interatomic potentials = 179.94479488 eV < Monopole - monopole (real) = -553.74589330 eV < Monopole - monopole (recip)= -569.71677709 eV < Monopole - monopole (total)= -1123.46267038 eV --- > Interatomic potentials = 179.94479513 eV > Monopole - monopole (real) = -553.74589511 eV > Monopole - monopole (recip)= -569.71677529 eV > Monopole - monopole (total)= -1123.46267040 eV 190c190 < Total lattice energy = -943.51787550 eV --- > Total lattice energy = -943.51787527 eV 220c220 < 20 Al c 0.333333 0.666667 10.409661 0.000000 --- > 20 Al c 0.333333 0.666667 10.409662 0.000000 247c247 < Surface cell area = 20.666134 Angs**2 --- > Surface cell area = 20.666135 Angs**2 277c277 < 23 O c -0.000039 0.000032 0.000012 0.000000 --- > 23 O c -0.000039 0.000031 0.000012 0.000000 446c446 < Time to end of optimisation = 0.0396 seconds --- > Time to end of optimisation = 0.0625 seconds 449c449 < Peak dynamic memory used = 0.73 MB --- > Peak dynamic memory used = 0.71 MB 457,459c457,459 < Calculation of reciprocal space energy and derivatives 0.0098 < Calculation of real space energy and derivatives 0.0225 < Calculation of phonons 0.0038 --- > Calculation of reciprocal space energy and derivatives 0.0169 > Calculation of real space energy and derivatives 0.0380 > Calculation of phonons 0.0080 461c461 < Calculation of matrix inversion 0.0005 --- > Calculation of matrix inversion 0.0004 463c463 < Total CPU time 0.0397 --- > Total CPU time 0.0625 470c470 < Job Finished at 15:29.56 21st December 2016 --- > Job Finished at 09:27.53 29th July 2013 example32.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13c13 < Job Started at 15:29.56 21st December 2016 --- > Job Started at 09:27.53 29th July 2013 17c17 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 45,46c45,46 < Initial polymer dipoles : y = 0.000000 e.Angs < z = 0.000000 e.Angs --- > Initial polymer dipoles : y = -0.000000 e.Angs > z = -0.000000 e.Angs 331c331 < Cycle: 0 Energy: -2558.855320 Gnorm: 0.109976 CPU: 0.092 --- > Cycle: 0 Energy: -2558.855320 Gnorm: 0.109976 CPU: 0.113 333,335c333,335 < Cycle: 1 Energy: -2568.652581 Gnorm: 0.049863 CPU: 0.368 < Cycle: 2 Energy: -2568.954823 Gnorm: 0.075266 CPU: 0.481 < Cycle: 3 Energy: -2569.167209 Gnorm: 0.067821 CPU: 0.597 --- > Cycle: 1 Energy: -2568.652581 Gnorm: 0.049863 CPU: 0.515 > Cycle: 2 Energy: -2568.954823 Gnorm: 0.075266 CPU: 0.685 > Cycle: 3 Energy: -2569.167209 Gnorm: 0.067821 CPU: 0.849 337,346c337,346 < Cycle: 4 Energy: -2569.656036 Gnorm: 0.053962 CPU: 0.756 < Cycle: 5 Energy: -2569.950122 Gnorm: 0.043520 CPU: 0.892 < Cycle: 6 Energy: -2570.307987 Gnorm: 0.061146 CPU: 1.032 < Cycle: 7 Energy: -2570.966368 Gnorm: 0.059423 CPU: 1.147 < Cycle: 8 Energy: -2571.440562 Gnorm: 0.044299 CPU: 1.236 < Cycle: 9 Energy: -2571.826576 Gnorm: 0.039218 CPU: 1.372 < Cycle: 10 Energy: -2571.985632 Gnorm: 0.030357 CPU: 1.481 < Cycle: 11 Energy: -2572.159656 Gnorm: 0.029902 CPU: 1.634 < Cycle: 12 Energy: -2572.320028 Gnorm: 0.034104 CPU: 1.778 < Cycle: 13 Energy: -2572.595078 Gnorm: 0.037212 CPU: 1.924 --- > Cycle: 4 Energy: -2569.656036 Gnorm: 0.053962 CPU: 1.091 > Cycle: 5 Energy: -2569.950122 Gnorm: 0.043520 CPU: 1.286 > Cycle: 6 Energy: -2570.307987 Gnorm: 0.061146 CPU: 1.494 > Cycle: 7 Energy: -2570.966368 Gnorm: 0.059423 CPU: 1.653 > Cycle: 8 Energy: -2571.440562 Gnorm: 0.044299 CPU: 1.775 > Cycle: 9 Energy: -2571.826576 Gnorm: 0.039218 CPU: 1.955 > Cycle: 10 Energy: -2571.985632 Gnorm: 0.030357 CPU: 2.117 > Cycle: 11 Energy: -2572.159656 Gnorm: 0.029902 CPU: 2.314 > Cycle: 12 Energy: -2572.320028 Gnorm: 0.034104 CPU: 2.507 > Cycle: 13 Energy: -2572.595078 Gnorm: 0.037212 CPU: 2.715 348,353c348,353 < Cycle: 14 Energy: -2573.579931 Gnorm: 0.014946 CPU: 2.139 < Cycle: 15 Energy: -2573.952917 Gnorm: 0.012166 CPU: 2.291 < Cycle: 16 Energy: -2574.108668 Gnorm: 0.028446 CPU: 2.394 < Cycle: 17 Energy: -2574.269327 Gnorm: 0.027216 CPU: 2.519 < Cycle: 18 Energy: -2574.431332 Gnorm: 0.016763 CPU: 2.622 < Cycle: 19 Energy: -2574.558714 Gnorm: 0.004141 CPU: 2.748 --- > Cycle: 14 Energy: -2573.579931 Gnorm: 0.014946 CPU: 3.030 > Cycle: 15 Energy: -2573.952917 Gnorm: 0.012166 CPU: 3.233 > Cycle: 16 Energy: -2574.108668 Gnorm: 0.028446 CPU: 3.381 > Cycle: 17 Energy: -2574.269327 Gnorm: 0.027216 CPU: 3.551 > Cycle: 18 Energy: -2574.431332 Gnorm: 0.016763 CPU: 3.700 > Cycle: 19 Energy: -2574.558714 Gnorm: 0.004141 CPU: 3.870 355c355 < Cycle: 20 Energy: -2574.559293 Gnorm: 0.002275 CPU: 2.909 --- > Cycle: 20 Energy: -2574.559293 Gnorm: 0.002275 CPU: 4.388 357c357 < Cycle: 21 Energy: -2574.560838 Gnorm: 0.003559 CPU: 3.092 --- > Cycle: 21 Energy: -2574.560838 Gnorm: 0.003558 CPU: 4.866 359c359 < Cycle: 22 Energy: -2574.561277 Gnorm: 0.002197 CPU: 3.220 --- > Cycle: 22 Energy: -2574.561277 Gnorm: 0.002197 CPU: 5.337 361c361 < Cycle: 23 Energy: -2574.562118 Gnorm: 0.003669 CPU: 3.347 --- > Cycle: 23 Energy: -2574.562118 Gnorm: 0.003670 CPU: 5.800 363c363 < Cycle: 24 Energy: -2574.571298 Gnorm: 0.000052 CPU: 3.533 --- > Cycle: 24 Energy: -2574.571298 Gnorm: 0.000052 CPU: 6.339 365c365 < Cycle: 25 Energy: -2574.571311 Gnorm: 0.000003 CPU: 3.660 --- > Cycle: 25 Energy: -2574.571311 Gnorm: 0.000003 CPU: 6.796 802c802 < Time to end of optimisation = 3.8287 seconds --- > Time to end of optimisation = 7.3114 seconds 805c805 < Peak dynamic memory used = 4.09 MB --- > Peak dynamic memory used = 4.00 MB 813,814c813,815 < Calculation of real space energy and derivatives 3.5343 < Calculation of matrix inversion 0.0138 --- > Calculation of real space energy and derivatives 4.8909 > Calculation of matrix inversion 0.0799 > Global summation overhead 0.0002 816c817 < Total CPU time 3.8288 --- > Total CPU time 7.3114 823c824 < Job Finished at 15:30.00 21st December 2016 --- > Job Finished at 09:28.00 29th July 2013 example33.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 15c15 < Job Started at 15:30.00 21st December 2016 --- > Job Started at 09:28.00 29th July 2013 19c19 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 272c272 < Peak dynamic memory used = 0.74 MB --- > Peak dynamic memory used = 0.70 MB 280,281c280,281 < Calculation of real space energy and derivatives 0.0563 < Monte Carlo operations excluding energy 0.0133 --- > Calculation of real space energy and derivatives 0.0686 > Monte Carlo operations excluding energy 0.0243 283c283 < Total CPU time 0.0815 --- > Total CPU time 0.1034 287c287 < Job Finished at 15:30.00 21st December 2016 --- > Job Finished at 09:28.00 29th July 2013 example34.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 16c16 < Job Started at 15:30.00 21st December 2016 --- > Job Started at 17:22.54 28th July 2013 20c20 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 486c486 < Peak dynamic memory used = 1.36 MB --- > Peak dynamic memory used = 1.22 MB 494,495c494,495 < Calculation of real space energy and derivatives 0.2861 < Monte Carlo operations excluding energy 0.0448 --- > Calculation of real space energy and derivatives 0.8730 > Monte Carlo operations excluding energy 0.3402 497c497 < Total CPU time 0.3376 --- > Total CPU time 1.2341 501c501 < Job Finished at 15:30.01 21st December 2016 --- > Job Finished at 17:22.55 28th July 2013 example35.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 15c15 < Job Started at 15:30.01 21st December 2016 --- > Job Started at 17:23.22 28th July 2013 19c19 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 143c143 < Many-body potentials = -101.99148539 eV --- > Many-body potentials = -101.13617543 eV 148c148 < Total lattice energy = -12.24951363 eV --- > Total lattice energy = -11.39420368 eV 150c150 < Total lattice energy = -1181.8908 kJ/(mole unit cells) --- > Total lattice energy = -1099.3665 kJ/(mole unit cells) 159,164c159,164 < 1 127.7907 94.5259 94.5259 0.0000 -0.0000 0.0000 < 2 94.5259 127.7907 94.5259 0.0000 0.0000 0.0000 < 3 94.5259 94.5259 127.7907 0.0000 -0.0000 0.0000 < 4 0.0000 0.0000 0.0000 48.6906 0.0000 0.0000 < 5 -0.0000 0.0000 -0.0000 0.0000 48.6906 -0.0000 < 6 0.0000 0.0000 0.0000 0.0000 -0.0000 48.6906 --- > 1 124.1361 93.8903 93.8903 0.0000 0.0000 0.0000 > 2 93.8903 124.1361 93.8903 0.0000 0.0000 0.0000 > 3 93.8903 93.8903 124.1361 0.0000 0.0000 0.0000 > 4 0.0000 0.0000 0.0000 46.0875 0.0000 0.0000 > 5 0.0000 0.0000 0.0000 0.0000 46.0875 0.0000 > 6 0.0000 0.0000 0.0000 0.0000 0.0000 46.0875 173,178c173,178 < 1 0.021093 -0.008969 -0.008969 -0.000000 0.000000 -0.000000 < 2 -0.008969 0.021093 -0.008969 0.000000 -0.000000 -0.000000 < 3 -0.008969 -0.008969 0.021093 0.000000 0.000000 0.000000 < 4 -0.000000 0.000000 0.000000 0.020538 -0.000000 -0.000000 < 5 0.000000 -0.000000 0.000000 -0.000000 0.020538 0.000000 < 6 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.020538 --- > 1 0.023110 -0.009952 -0.009952 0.000000 -0.000000 -0.000000 > 2 -0.009952 0.023110 -0.009952 -0.000000 0.000000 -0.000000 > 3 -0.009952 -0.009952 0.023110 -0.000000 -0.000000 0.000000 > 4 0.000000 -0.000000 -0.000000 0.021698 -0.000000 -0.000000 > 5 -0.000000 0.000000 -0.000000 -0.000000 0.021698 -0.000000 > 6 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.021698 186,187c186,187 < Bulk Modulus (GPa) = 105.61416 105.61416 105.61416 < Shear Modulus (GPa) = 27.49359 35.86735 31.68047 --- > Bulk Modulus (GPa) = 103.97223 103.97223 103.97223 > Shear Modulus (GPa) = 25.33659 33.70169 29.51914 189,190c189,190 < Velocity S-wave (km/s) = 1.62029 1.85066 1.73929 < Velocity P-wave (km/s) = 3.68584 3.82774 3.75746 --- > Velocity S-wave (km/s) = 1.55543 1.79392 1.67891 > Velocity P-wave (km/s) = 3.62685 3.77082 3.69953 192c192 < Compressibility (1/GPa) = 0.00946843 --- > Compressibility (1/GPa) = 0.00961795 196c196 < Youngs Moduli (GPa) = 47.40858 47.40858 47.40858 --- > Youngs Moduli (GPa) = 43.27083 43.27083 43.27083 198,200c198,200 < Poissons Ratio (x) = 0.42519 0.42519 < Poissons Ratio (y) = 0.42519 0.42519 < Poissons Ratio (z) = 0.42519 0.42519 --- > Poissons Ratio (x) = 0.43064 0.43064 > Poissons Ratio (y) = 0.43064 0.43064 > Poissons Ratio (z) = 0.43064 0.43064 209,211c209,211 < x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 < y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 < z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 --- > x -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 > y -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 > z -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 254,256c254,256 < a 4.090000 Angstrom dE/de1(xx) 0.087926 eV/strain < b 4.090000 Angstrom dE/de2(yy) 0.087926 eV/strain < c 4.090000 Angstrom dE/de3(zz) 0.087926 eV/strain --- > a 4.090000 Angstrom dE/de1(xx) -0.011478 eV/strain > b 4.090000 Angstrom dE/de2(yy) -0.011478 eV/strain > c 4.090000 Angstrom dE/de3(zz) -0.011478 eV/strain 284c284 < Time to end of properties = 0.0567 seconds --- > Time to end of properties = 0.2089 seconds 295,296c295,296 < Calculation of real space energy and derivatives 0.0002 < Calculation of many-body energy and derivatives 0.0493 --- > Calculation of real space energy and derivatives 0.0007 > Calculation of many-body energy and derivatives 0.2017 298c298 < Total CPU time 0.0567 --- > Total CPU time 0.2090 302c302 < Job Finished at 15:30.01 21st December 2016 --- > Job Finished at 17:23.23 28th July 2013 example36.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 16c16 < Job Started at 15:30.01 21st December 2016 --- > Job Started at 11:00.19 8th October 2013 20c20 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 183c183 < Cycle: 0 Energy: -382.010316 Gnorm: 51.727954 CPU: 0.010 --- > Cycle: 0 Energy: -382.010316 Gnorm: 51.727954 CPU: 0.006 185,194c185,194 < Cycle: 1 Energy: -385.567672 Gnorm: 10.022775 CPU: 0.013 < Cycle: 2 Energy: -385.766466 Gnorm: 4.847104 CPU: 0.017 < Cycle: 3 Energy: -385.891052 Gnorm: 2.456583 CPU: 0.022 < Cycle: 4 Energy: -385.914307 Gnorm: 1.281885 CPU: 0.026 < Cycle: 5 Energy: -385.934715 Gnorm: 1.480245 CPU: 0.030 < Cycle: 6 Energy: -385.965171 Gnorm: 0.851235 CPU: 0.035 < Cycle: 7 Energy: -385.970404 Gnorm: 0.400105 CPU: 0.039 < Cycle: 8 Energy: -385.974056 Gnorm: 0.237210 CPU: 0.043 < Cycle: 9 Energy: -385.975734 Gnorm: 0.131918 CPU: 0.047 < Cycle: 10 Energy: -385.976786 Gnorm: 0.109397 CPU: 0.052 --- > Cycle: 1 Energy: -385.567672 Gnorm: 10.022775 CPU: 0.009 > Cycle: 2 Energy: -385.766466 Gnorm: 4.847104 CPU: 0.012 > Cycle: 3 Energy: -385.891052 Gnorm: 2.456583 CPU: 0.017 > Cycle: 4 Energy: -385.914307 Gnorm: 1.281885 CPU: 0.020 > Cycle: 5 Energy: -385.934715 Gnorm: 1.480245 CPU: 0.023 > Cycle: 6 Energy: -385.965171 Gnorm: 0.851235 CPU: 0.027 > Cycle: 7 Energy: -385.970404 Gnorm: 0.400105 CPU: 0.031 > Cycle: 8 Energy: -385.974056 Gnorm: 0.237210 CPU: 0.034 > Cycle: 9 Energy: -385.975734 Gnorm: 0.131918 CPU: 0.038 > Cycle: 10 Energy: -385.976786 Gnorm: 0.109397 CPU: 0.041 196c196 < Cycle: 11 Energy: -385.977584 Gnorm: 0.005111 CPU: 0.057 --- > Cycle: 11 Energy: -385.977584 Gnorm: 0.005111 CPU: 0.049 392a393,394 > Number of angular steps for n-a correction at gamma = 12 > 623c625 < Time to end of optimisation = 0.1303 seconds --- > Time to end of optimisation = 0.1726 seconds 634,639c636,641 < Calculation of reciprocal space energy and derivatives 0.0018 < Calculation of reciprocal space energy using symmetry 0.0015 < Calculation of real space energy and derivatives 0.0077 < Calculation of real space energy using symmetry 0.0438 < Calculation of three-body energy and derivatives 0.0006 < Calculation of phonons 0.0617 --- > Calculation of reciprocal space energy and derivatives 0.0028 > Calculation of reciprocal space energy using symmetry 0.0053 > Calculation of real space energy and derivatives 0.0092 > Calculation of real space energy using symmetry 0.0376 > Calculation of three-body energy and derivatives 0.0036 > Calculation of phonons 0.1105 641,642c643 < Calculation of matrix inversion 0.0002 < Symmetry generation of equivalent positions 0.0010 --- > Symmetry generation of equivalent positions 0.0004 644c645 < Total CPU time 0.1303 --- > Total CPU time 0.1727 651c652 < Job Finished at 15:30.01 21st December 2016 --- > Job Finished at 11:00.19 8th October 2013 example37.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 16c16 < Job Started at 15:30.01 21st December 2016 --- > Job Started at 11:00.19 8th October 2013 20c20 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 147c147 < Cycle: 0 Energy: -8.738517 Gnorm: 0.961913 CPU: 0.015 --- > Cycle: 0 Energy: -8.738517 Gnorm: 0.961913 CPU: 0.012 149,150c149,150 < Cycle: 1 Energy: -10.997324 Gnorm: 0.161128 CPU: 0.015 < Cycle: 2 Energy: -11.147065 Gnorm: 0.000182 CPU: 0.016 --- > Cycle: 1 Energy: -10.997324 Gnorm: 0.161128 CPU: 0.012 > Cycle: 2 Energy: -11.147065 Gnorm: 0.000182 CPU: 0.012 229,231c229,231 < x 0.98 -0.00 -0.00 0.977076 < y -0.00 0.98 -0.00 0.977076 < z -0.00 -0.00 0.98 0.977076 --- > x 0.98 0.00 0.00 0.977076 > y 0.00 0.98 -0.00 0.977076 > z 0.00 -0.00 0.98 0.977076 233c233 < Centre of mass (Ang) = 0.000000 0.000000 -0.000000 --- > Centre of mass (Ang) = 0.000000 0.000000 0.000000 254c254 < Time to end of optimisation = 0.0292 seconds --- > Time to end of optimisation = 0.0282 seconds 265,266c265,266 < Calculation of Brenner energy and derivatives 0.0210 < Calculation of phonons 0.0010 --- > Calculation of Brenner energy and derivatives 0.0249 > Calculation of phonons 0.0005 268,269d267 < Calculation of matrix inversion 0.0001 < Disk read/write operations to scratch files 0.0003 271c269 < Total CPU time 0.0293 --- > Total CPU time 0.0283 275c273 < Job Finished at 15:30.01 21st December 2016 --- > Job Finished at 11:00.19 8th October 2013 example38.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 14c14 < Job Started at 15:30.01 21st December 2016 --- > Job Started at 17:23.45 28th July 2013 18c18 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 144,145c144,145 < Monopole - monopole (recip)= -567.97575232 eV < Monopole - monopole (total)= -1120.87766461 eV --- > Monopole - monopole (recip)= -567.97575221 eV > Monopole - monopole (total)= -1120.87766449 eV 147c147 < Total lattice energy = -943.50180650 eV --- > Total lattice energy = -943.50180638 eV 173c173 < Cycle: 0 Energy: -943.501806 Gnorm: 0.376098 CPU: 0.020 --- > Cycle: 0 Energy: -943.501806 Gnorm: 0.376098 CPU: 0.027 175,180c175,180 < Cycle: 1 Energy: -948.291907 Gnorm: 0.056596 CPU: 0.040 < Cycle: 2 Energy: -948.358308 Gnorm: 0.019658 CPU: 0.058 < Cycle: 3 Energy: -948.377979 Gnorm: 0.005598 CPU: 0.072 < Cycle: 4 Energy: -948.382257 Gnorm: 0.005744 CPU: 0.085 < Cycle: 5 Energy: -948.382721 Gnorm: 0.001406 CPU: 0.099 < Cycle: 6 Energy: -948.382769 Gnorm: 0.000576 CPU: 0.112 --- > Cycle: 1 Energy: -948.291907 Gnorm: 0.056596 CPU: 0.059 > Cycle: 2 Energy: -948.358307 Gnorm: 0.019658 CPU: 0.084 > Cycle: 3 Energy: -948.377978 Gnorm: 0.005598 CPU: 0.106 > Cycle: 4 Energy: -948.382256 Gnorm: 0.005744 CPU: 0.127 > Cycle: 5 Energy: -948.382720 Gnorm: 0.001406 CPU: 0.148 > Cycle: 6 Energy: -948.382769 Gnorm: 0.000576 CPU: 0.169 186,187c186,187 < Final energy = -948.38277781 eV < Final Gnorm = 0.00037049 --- > Final energy = -948.38277758 eV > Final Gnorm = 0.00037034 192,196c192,196 < Interatomic potentials = 178.02822633 eV < Monopole - monopole (real) = -553.08887842 eV < Monopole - monopole (recip)= -563.45258860 eV < Monopole - monopole (total)= -1116.54146702 eV < Electric_field*distance = -9.86953712 eV --- > Interatomic potentials = 178.02822535 eV > Monopole - monopole (real) = -553.08887752 eV > Monopole - monopole (recip)= -563.45258969 eV > Monopole - monopole (total)= -1116.54146721 eV > Electric_field*distance = -9.86953572 eV 198c198 < Total lattice energy = -948.38277781 eV --- > Total lattice energy = -948.38277758 eV 209,210c209,210 < 1 Al c 0.999979 0.000029 14.030364 0.000000 < 2 O c 0.292479 0.967538 12.481212 0.000000 --- > 1 Al c 0.999979 0.000029 14.030365 0.000000 > 2 O c 0.292479 0.967538 12.481213 0.000000 213,215c213,215 < 5 O c 0.035206 0.671168 14.745164 0.000000 < 6 O c 0.328793 0.364076 14.745453 0.000000 < 7 O c 0.635871 0.964683 14.745309 0.000000 --- > 5 O c 0.035206 0.671168 14.745165 0.000000 > 6 O c 0.328793 0.364076 14.745454 0.000000 > 7 O c 0.635871 0.964683 14.745310 0.000000 217c217 < 9 Al c 0.666488 0.333193 11.522979 0.000000 --- > 9 Al c 0.666488 0.333193 11.522980 0.000000 219c219 < 11 Al c 0.666651 0.333330 15.592778 0.000000 --- > 11 Al c 0.666651 0.333330 15.592779 0.000000 225c225 < 17 O c 0.666297 0.630710 16.908338 0.000000 --- > 17 O c 0.666297 0.630710 16.908339 0.000000 230c230 < 22 Al c 0.666645 0.333317 18.367781 0.000000 --- > 22 Al c 0.666645 0.333317 18.367782 0.000000 232,233c232,233 < 24 O c 0.338686 0.999373 21.145445 0.000000 < 25 O c 0.000561 0.339275 21.145496 0.000000 --- > 24 O c 0.338686 0.999373 21.145446 0.000000 > 25 O c 0.000561 0.339275 21.145497 0.000000 236c236 < 28 O c 0.300244 0.291553 19.098651 0.000000 --- > 28 O c 0.300244 0.291553 19.098652 0.000000 247,257c247,257 < 1 Al c -0.002565 -0.004898 -0.001276 0.000000 < 2 O c -0.003973 0.004793 -0.000268 0.000000 < 3 O c -0.000026 0.003320 -0.001551 0.000000 < 4 O c 0.009928 -0.001698 0.001100 0.000000 < 5 O c 0.006254 -0.000958 0.002538 0.000000 < 6 O c -0.004749 0.004353 0.002340 0.000000 < 7 O c -0.000286 -0.004011 0.002996 0.000000 < 8 Al c -0.000945 -0.001429 0.000741 0.000000 < 9 Al c 0.000889 0.000508 -0.000247 0.000000 < 10 Al c 0.000696 -0.000344 -0.002819 0.000000 < 11 Al c 0.001660 -0.001607 -0.005413 0.000000 --- > 1 Al c -0.002564 -0.004896 -0.001274 0.000000 > 2 O c -0.003963 0.004784 -0.000268 0.000000 > 3 O c -0.000027 0.003329 -0.001551 0.000000 > 4 O c 0.009917 -0.001699 0.001100 0.000000 > 5 O c 0.006256 -0.000959 0.002540 0.000000 > 6 O c -0.004750 0.004355 0.002341 0.000000 > 7 O c -0.000288 -0.004012 0.002998 0.000000 > 8 Al c -0.000945 -0.001429 0.000740 0.000000 > 9 Al c 0.000889 0.000508 -0.000248 0.000000 > 10 Al c 0.000696 -0.000345 -0.002817 0.000000 > 11 Al c 0.001659 -0.001607 -0.005413 0.000000 259,276c259,276 < 13 O c 0.002794 0.002827 -0.000223 0.000000 < 14 O c -0.005962 0.000794 -0.000373 0.000000 < 15 O c 0.005955 -0.006193 -0.000719 0.000000 < 16 O c 0.006979 -0.002348 0.002515 0.000000 < 17 O c -0.005770 0.008808 0.002565 0.000000 < 18 O c -0.002446 -0.007212 0.002296 0.000000 < 19 Al c 0.003034 -0.001202 -0.001165 0.000000 < 20 Al c -0.007327 0.003490 0.002029 0.000000 < 21 Al c 0.000913 0.005826 0.000687 0.000000 < 22 Al c 0.000648 0.001043 -0.000236 0.000000 < 23 O c 0.002723 -0.004370 0.000318 0.000000 < 24 O c 0.001672 0.003835 0.000484 0.000000 < 25 O c -0.005353 0.001287 0.000661 0.000000 < 26 O c 0.003154 -0.004158 -0.000347 0.000000 < 27 O c -0.000071 -0.001996 0.000067 0.000000 < 28 O c -0.008924 0.000685 -0.001228 0.000000 < 29 Al c 0.000451 0.000777 0.000892 0.000000 < 30 Al c 0.002089 -0.002163 -0.000433 0.000000 --- > 13 O c 0.002791 0.002829 -0.000223 0.000000 > 14 O c -0.005962 0.000791 -0.000373 0.000000 > 15 O c 0.005957 -0.006193 -0.000719 0.000000 > 16 O c 0.006979 -0.002345 0.002515 0.000000 > 17 O c -0.005772 0.008806 0.002566 0.000000 > 18 O c -0.002442 -0.007213 0.002297 0.000000 > 19 Al c 0.003030 -0.001201 -0.001163 0.000000 > 20 Al c -0.007326 0.003489 0.002026 0.000000 > 21 Al c 0.000912 0.005818 0.000683 0.000000 > 22 Al c 0.000647 0.001042 -0.000238 0.000000 > 23 O c 0.002720 -0.004364 0.000317 0.000000 > 24 O c 0.001669 0.003831 0.000483 0.000000 > 25 O c -0.005346 0.001284 0.000660 0.000000 > 26 O c 0.003150 -0.004157 -0.000346 0.000000 > 27 O c -0.000067 -0.001994 0.000068 0.000000 > 28 O c -0.008916 0.000688 -0.001225 0.000000 > 29 Al c 0.000450 0.000776 0.000890 0.000000 > 30 Al c 0.002086 -0.002161 -0.000433 0.000000 278c278 < Maximum abs 0.009928 0.008808 0.005413 0.000000 --- > Maximum abs 0.009917 0.008806 0.005413 0.000000 282c282 < Time to end of optimisation = 0.1278 seconds --- > Time to end of optimisation = 0.1976 seconds 285c285 < Peak dynamic memory used = 0.71 MB --- > Peak dynamic memory used = 0.70 MB 293,295c293,295 < Calculation of reciprocal space energy and derivatives 0.0176 < Calculation of real space energy and derivatives 0.0982 < Calculation of matrix inversion 0.0011 --- > Calculation of reciprocal space energy and derivatives 0.0370 > Calculation of real space energy and derivatives 0.1465 > Calculation of matrix inversion 0.0022 297c297 < Total CPU time 0.1278 --- > Total CPU time 0.1977 304c304 < Job Finished at 15:30.01 21st December 2016 --- > Job Finished at 17:23.45 28th July 2013 example39.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 17c17 < Job Started at 15:30.02 21st December 2016 --- > Job Started at 17:23.50 28th July 2013 21c21 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 214c214 < Cycle: 0 Energy: -3.779999 Gnorm: 0.016799 CPU: 0.016 --- > Cycle: 0 Energy: -3.779999 Gnorm: 0.016799 CPU: 0.028 329,334c329,334 < 1 220.3541 160.3724 160.3724 -0.0000 -0.0000 -0.0000 < 2 160.3724 220.3541 160.3724 0.0000 0.0000 -0.0000 < 3 160.3724 160.3724 220.3541 0.0000 -0.0000 0.0000 < 4 -0.0000 0.0000 0.0000 59.9817 -0.0000 -0.0000 < 5 -0.0000 0.0000 -0.0000 -0.0000 59.9817 0.0000 < 6 -0.0000 -0.0000 0.0000 -0.0000 0.0000 59.9817 --- > 1 220.3541 160.3724 160.3724 0.0000 -0.0000 -0.0000 > 2 160.3724 220.3541 160.3724 0.0000 -0.0000 -0.0000 > 3 160.3724 160.3724 220.3541 0.0000 -0.0000 -0.0000 > 4 0.0000 0.0000 0.0000 59.9817 -0.0000 -0.0000 > 5 -0.0000 -0.0000 -0.0000 -0.0000 59.9817 0.0000 > 6 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 59.9817 344,345c344,345 < 2 -0.004941 0.011731 -0.004941 -0.000000 -0.000000 0.000000 < 3 -0.004941 -0.004941 0.011731 -0.000000 0.000000 -0.000000 --- > 2 -0.004941 0.011731 -0.004941 -0.000000 0.000000 0.000000 > 3 -0.004941 -0.004941 0.011731 -0.000000 0.000000 0.000000 347,348c347,348 < 5 0.000000 -0.000000 0.000000 0.000000 0.016672 -0.000000 < 6 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.016672 --- > 5 0.000000 0.000000 0.000000 0.000000 0.016672 -0.000000 > 6 0.000000 0.000000 0.000000 0.000000 -0.000000 0.016672 414a415,416 > K direction for n-a correction at gamma = 1.00000 1.00000 1.00000 > 432c434 < Time to end of optimisation = 0.0378 seconds --- > Time to end of optimisation = 0.0834 seconds 435c437 < Peak dynamic memory used = 0.49 MB --- > Peak dynamic memory used = 0.48 MB 443,444c445,448 < Calculation of many-body energy and derivatives 0.0277 < Calculation of phonons 0.0059 --- > Calculation of real space energy and derivatives 0.0005 > Calculation of real space energy using symmetry 0.0009 > Calculation of many-body energy and derivatives 0.0703 > Calculation of phonons 0.0180 446c450 < Symmetry generation of equivalent positions 0.0016 --- > Symmetry generation of equivalent positions 0.0061 448c452 < Total CPU time 0.0378 --- > Total CPU time 0.0835 455c459 < Job Finished at 15:30.02 21st December 2016 --- > Job Finished at 17:23.50 28th July 2013 example3.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 17c17 < Job Started at 15:30.02 21st December 2016 --- > Job Started at 09:00.37 29th July 2013 21c21 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 191c191 < Total time to end of lattice properties = 0.0106 s --- > Total time to end of lattice properties = 0.0037 s 194c194 < Peak dynamic memory used = 0.49 MB --- > Peak dynamic memory used = 0.48 MB 202,205c202,205 < Calculation of reciprocal space energy and derivatives 0.0008 < Calculation of real space energy using symmetry 0.0003 < Electronegativity equalisation 0.0029 < Symmetry generation of equivalent positions 0.0003 --- > Calculation of reciprocal space energy and derivatives 0.0003 > Calculation of real space energy using symmetry 0.0002 > Electronegativity equalisation 0.0007 > Symmetry generation of equivalent positions 0.0001 207c207 < Total CPU time 0.0106 --- > Total CPU time 0.0037 211c211 < Job Finished at 15:30.02 21st December 2016 --- > Job Finished at 09:00.37 29th July 2013 example40.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 14c14 < Job Started at 15:30.02 21st December 2016 --- > Job Started at 17:23.57 28th July 2013 18c18 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 54c54 < 1 O c 0.0000 0.0000 0.0000 0.00000 1.000000 --- > 1 O c 0.0000 0.0000 0.0000 -0.00000 1.000000 71c71 < O Core 8 16.00 0.000000 0.730 0.000 1.360 --- > O Core 8 16.00 -0.000000 0.730 0.000 1.360 125c125 < Time to end of gradients = 0.0049 seconds --- > Time to end of gradients = 0.0039 seconds 128c128 < Peak dynamic memory used = 0.47 MB --- > Peak dynamic memory used = 0.46 MB 135a136 > Calculation of three-body energy and derivatives 0.0002 137c138 < Total CPU time 0.0049 --- > Total CPU time 0.0039 144c145 < Job Finished at 15:30.02 21st December 2016 --- > Job Finished at 17:23.57 28th July 2013 example41.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 16c16 < Job Started at 15:30.02 21st December 2016 --- > Job Started at 17:24.02 28th July 2013 20c20 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 39c39 < Charge on cluster = -0.000000 --- > Charge on cluster = 0.000000 465c465 < Time to end of gradients = 0.0567 seconds --- > Time to end of gradients = 0.3011 seconds 468c468 < Peak dynamic memory used = 2.37 MB --- > Peak dynamic memory used = 2.36 MB 476,479c476,480 < Calculation of four-body energy and derivatives 0.0009 < Calculation of COSMIC solvation energy 0.0139 < Calculation of COSMIC solvation derivatives 0.0352 < Calculation of matrix inversion 0.0030 --- > Calculation of real space energy and derivatives 0.0001 > Calculation of four-body energy and derivatives 0.0003 > Calculation of COSMIC solvation energy 0.0474 > Calculation of COSMIC solvation derivatives 0.2477 > Calculation of matrix inversion 0.0317 481c482 < Total CPU time 0.0567 --- > Total CPU time 0.3012 488c489 < Job Finished at 15:30.02 21st December 2016 --- > Job Finished at 17:24.02 28th July 2013 example42.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 16c16 < Job Started at 15:30.02 21st December 2016 --- > Job Started at 17:24.07 28th July 2013 20c20 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 308c308 < Cycle: 0 Energy: -123.178277 Gnorm: 0.015753 CPU: 0.162 --- > Cycle: 0 Energy: -123.178277 Gnorm: 0.015753 CPU: 0.941 310c310 < Cycle: 1 Energy: -123.179779 Gnorm: 0.000697 CPU: 0.304 --- > Cycle: 1 Energy: -123.179779 Gnorm: 0.000697 CPU: 1.368 428c428 < Time to end of optimisation = 0.4252 seconds --- > Time to end of optimisation = 1.7555 seconds 431c431 < Peak dynamic memory used = 2.37 MB --- > Peak dynamic memory used = 2.36 MB 439,446c439,446 < Calculation of reciprocal space energy and derivatives 0.0088 < Calculation of real space energy and derivatives 0.0217 < Calculation of three-body energy and derivatives 0.0015 < Calculation of four-body energy and derivatives 0.0021 < Calculation of molecules and connectivity 0.0002 < Calculation of COSMIC solvation energy 0.2555 < Calculation of COSMIC solvation derivatives 0.1237 < Calculation of matrix inversion 0.0023 --- > Calculation of reciprocal space energy and derivatives 0.0159 > Calculation of real space energy and derivatives 0.0657 > Calculation of three-body energy and derivatives 0.0037 > Calculation of four-body energy and derivatives 0.0074 > Calculation of molecules and connectivity 0.0009 > Calculation of COSMIC solvation energy 0.6230 > Calculation of COSMIC solvation derivatives 1.0270 > Calculation of matrix inversion 0.0144 448c448 < Total CPU time 0.4252 --- > Total CPU time 1.7555 455c455 < Job Finished at 15:30.03 21st December 2016 --- > Job Finished at 17:24.09 28th July 2013 example43.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 31c31 < Job Started at 15:30.03 21st December 2016 --- > Job Started at 11:00.20 8th October 2013 35c35 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 1143c1143 < wmax = 12.5000000000000 THz --- > wmax = 12.500000000000000 THz 1146c1146 < wmax = 78539816339744.8 rad/s --- > wmax = 78539816339744.828 rad/s 1209c1209 < Cycle: 0 Energy: -165.257013 Gnorm: 0.006509 CPU: 0.009 --- > Cycle: 0 Energy: -165.257013 Gnorm: 0.006509 CPU: 0.014 1211c1211 < Cycle: 1 Energy: -165.257110 Gnorm: 0.000007 CPU: 0.012 --- > Cycle: 1 Energy: -165.257110 Gnorm: 0.000007 CPU: 0.018 1267,1268c1267,1268 < alpha 90.000000 Degrees dE/de4(yz) -0.000000 eV/strain < beta 90.000000 Degrees dE/de5(xz) -0.000000 eV/strain --- > alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain > beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain 1286,1287c1286,1287 < 2 Mg c 0.000000 -0.000000 0.000000 0.000000 < 3 Mg c -0.000000 0.000000 0.000000 0.000000 --- > 2 Mg c 0.000000 -0.000000 -0.000000 0.000000 > 3 Mg c -0.000000 -0.000000 -0.000000 0.000000 1289,1291c1289,1291 < 5 O c -0.000000 0.000000 -0.000000 0.000000 < 6 O c -0.000000 -0.000000 -0.000000 0.000000 < 7 O c 0.000000 0.000000 -0.000000 0.000000 --- > 5 O c -0.000000 0.000000 0.000000 0.000000 > 6 O c -0.000000 -0.000000 0.000000 0.000000 > 7 O c 0.000000 0.000000 0.000000 0.000000 1293,1295c1293,1295 < 9 O s -0.000000 -0.000000 -0.000000 0.000000 < 10 O s -0.000000 0.000000 -0.000000 0.000000 < 11 O s 0.000000 -0.000000 -0.000000 0.000000 --- > 9 O s -0.000000 0.000000 -0.000000 0.000000 > 10 O s -0.000000 0.000000 0.000000 0.000000 > 11 O s 0.000000 0.000000 0.000000 0.000000 1307c1307 < 1 Mg x 1.9739 0.0000 -0.0000 --- > 1 Mg x 1.9739 0.0000 0.0000 1311,1312c1311,1312 < 2 Mg x 1.9739 0.0000 -0.0000 < y 0.0000 1.9739 0.0000 --- > 2 Mg x 1.9739 0.0000 0.0000 > y 0.0000 1.9739 -0.0000 1316,1317c1316,1317 < y 0.0000 1.9739 0.0000 < z -0.0000 -0.0000 1.9739 --- > y 0.0000 1.9739 -0.0000 > z 0.0000 -0.0000 1.9739 1319c1319 < 4 Mg x 1.9739 -0.0000 -0.0000 --- > 4 Mg x 1.9739 0.0000 0.0000 1328c1328 < y 0.0000 -1.9739 -0.0000 --- > y -0.0000 -1.9739 -0.0000 1348,1353c1348,1353 < 1 393.2303 164.2507 164.2507 -0.0000 -0.0000 0.0000 < 2 164.2507 393.2303 164.2507 -0.0000 0.0000 0.0000 < 3 164.2507 164.2507 393.2303 -0.0000 -0.0000 0.0000 < 4 -0.0000 -0.0000 -0.0000 164.2507 0.0000 -0.0000 < 5 -0.0000 0.0000 -0.0000 0.0000 164.2507 -0.0000 < 6 0.0000 0.0000 0.0000 -0.0000 -0.0000 164.2507 --- > 1 393.2303 164.2507 164.2507 0.0000 0.0000 0.0000 > 2 164.2507 393.2303 164.2507 0.0000 0.0000 0.0000 > 3 164.2507 164.2507 393.2303 0.0000 0.0000 0.0000 > 4 0.0000 0.0000 0.0000 164.2507 -0.0000 0.0000 > 5 0.0000 0.0000 0.0000 -0.0000 164.2507 0.0000 > 6 0.0000 0.0000 0.0000 0.0000 0.0000 164.2507 1362,1367c1362,1367 < 1 0.003373 -0.000994 -0.000994 0.000000 0.000000 -0.000000 < 2 -0.000994 0.003373 -0.000994 -0.000000 -0.000000 -0.000000 < 3 -0.000994 -0.000994 0.003373 -0.000000 0.000000 0.000000 < 4 0.000000 -0.000000 -0.000000 0.006088 -0.000000 0.000000 < 5 0.000000 -0.000000 0.000000 -0.000000 0.006088 0.000000 < 6 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.006088 --- > 1 0.003373 -0.000994 -0.000994 0.000000 -0.000000 -0.000000 > 2 -0.000994 0.003373 -0.000994 -0.000000 0.000000 -0.000000 > 3 -0.000994 -0.000994 0.003373 -0.000000 -0.000000 0.000000 > 4 0.000000 -0.000000 -0.000000 0.006088 0.000000 -0.000000 > 5 -0.000000 0.000000 -0.000000 0.000000 0.006088 -0.000000 > 6 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.006088 1398,1400c1398,1400 < x 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 < y -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 < z -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 --- > x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 > y -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 > z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 1409,1411c1409,1411 < x 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 < y -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 < z 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 --- > x 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 > y -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 > z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 1583c1583 < Time to end of optimisation = 2.0969 seconds --- > Time to end of optimisation = 3.9862 seconds 1594,1596c1594,1596 < Calculation of reciprocal space energy and derivatives 0.5850 < Calculation of real space energy and derivatives 0.8069 < Calculation of phonons 2.0796 --- > Calculation of reciprocal space energy and derivatives 1.3663 > Calculation of real space energy and derivatives 1.4037 > Calculation of phonons 3.9593 1598,1600c1598,1600 < Calculation of matrix inversion 0.0160 < Disk read/write operations to scratch files 0.0024 < Symmetry generation of equivalent positions 0.0005 --- > Calculation of matrix inversion 0.0059 > Disk read/write operations to scratch files 0.0005 > Symmetry generation of equivalent positions 0.0009 1602c1602 < Total CPU time 2.0970 --- > Total CPU time 3.9862 1606c1606 < Job Finished at 15:30.05 21st December 2016 --- > Job Finished at 11:00.24 8th October 2013 example44.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 32c32 < Job Started at 15:30.05 21st December 2016 --- > Job Started at 11:00.24 8th October 2013 36c36 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 199c199 < Cycle: 0 Energy: -165.257013 Gnorm: 0.006509 CPU: 0.010 --- > Cycle: 0 Energy: -165.257013 Gnorm: 0.006509 CPU: 0.007 201c201 < Cycle: 1 Energy: -165.257110 Gnorm: 0.000007 CPU: 0.015 --- > Cycle: 1 Energy: -165.257110 Gnorm: 0.000007 CPU: 0.011 257,258c257,258 < alpha 90.000000 Degrees dE/de4(yz) -0.000000 eV/strain < beta 90.000000 Degrees dE/de5(xz) -0.000000 eV/strain --- > alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain > beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain 276,277c276,277 < 2 Mg c 0.000000 -0.000000 0.000000 0.000000 < 3 Mg c -0.000000 0.000000 0.000000 0.000000 --- > 2 Mg c 0.000000 -0.000000 -0.000000 0.000000 > 3 Mg c -0.000000 -0.000000 -0.000000 0.000000 279,281c279,281 < 5 O c -0.000000 0.000000 -0.000000 0.000000 < 6 O c -0.000000 -0.000000 -0.000000 0.000000 < 7 O c 0.000000 0.000000 -0.000000 0.000000 --- > 5 O c -0.000000 0.000000 0.000000 0.000000 > 6 O c -0.000000 -0.000000 0.000000 0.000000 > 7 O c 0.000000 0.000000 0.000000 0.000000 283,285c283,285 < 9 O s -0.000000 -0.000000 -0.000000 0.000000 < 10 O s -0.000000 0.000000 -0.000000 0.000000 < 11 O s 0.000000 -0.000000 -0.000000 0.000000 --- > 9 O s -0.000000 0.000000 -0.000000 0.000000 > 10 O s -0.000000 0.000000 0.000000 0.000000 > 11 O s 0.000000 0.000000 0.000000 0.000000 297c297 < 1 Mg x 1.9739 0.0000 -0.0000 --- > 1 Mg x 1.9739 0.0000 0.0000 301,302c301,302 < 2 Mg x 1.9739 0.0000 -0.0000 < y 0.0000 1.9739 0.0000 --- > 2 Mg x 1.9739 0.0000 0.0000 > y 0.0000 1.9739 -0.0000 306,307c306,307 < y 0.0000 1.9739 0.0000 < z -0.0000 -0.0000 1.9739 --- > y 0.0000 1.9739 -0.0000 > z 0.0000 -0.0000 1.9739 309c309 < 4 Mg x 1.9739 -0.0000 -0.0000 --- > 4 Mg x 1.9739 0.0000 0.0000 318c318 < y 0.0000 -1.9739 -0.0000 --- > y -0.0000 -1.9739 -0.0000 338,343c338,343 < 1 393.2303 164.2507 164.2507 -0.0000 -0.0000 0.0000 < 2 164.2507 393.2303 164.2507 -0.0000 0.0000 0.0000 < 3 164.2507 164.2507 393.2303 -0.0000 -0.0000 0.0000 < 4 -0.0000 -0.0000 -0.0000 164.2507 0.0000 -0.0000 < 5 -0.0000 0.0000 -0.0000 0.0000 164.2507 -0.0000 < 6 0.0000 0.0000 0.0000 -0.0000 -0.0000 164.2507 --- > 1 393.2303 164.2507 164.2507 0.0000 0.0000 0.0000 > 2 164.2507 393.2303 164.2507 0.0000 0.0000 0.0000 > 3 164.2507 164.2507 393.2303 0.0000 0.0000 0.0000 > 4 0.0000 0.0000 0.0000 164.2507 -0.0000 0.0000 > 5 0.0000 0.0000 0.0000 -0.0000 164.2507 0.0000 > 6 0.0000 0.0000 0.0000 0.0000 0.0000 164.2507 352,357c352,357 < 1 0.003373 -0.000994 -0.000994 0.000000 0.000000 -0.000000 < 2 -0.000994 0.003373 -0.000994 -0.000000 -0.000000 -0.000000 < 3 -0.000994 -0.000994 0.003373 -0.000000 0.000000 0.000000 < 4 0.000000 -0.000000 -0.000000 0.006088 -0.000000 0.000000 < 5 0.000000 -0.000000 0.000000 -0.000000 0.006088 0.000000 < 6 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.006088 --- > 1 0.003373 -0.000994 -0.000994 0.000000 -0.000000 -0.000000 > 2 -0.000994 0.003373 -0.000994 -0.000000 0.000000 -0.000000 > 3 -0.000994 -0.000994 0.003373 -0.000000 -0.000000 0.000000 > 4 0.000000 -0.000000 -0.000000 0.006088 0.000000 -0.000000 > 5 -0.000000 0.000000 -0.000000 0.000000 0.006088 -0.000000 > 6 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.006088 388,390c388,390 < x 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 < y -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 < z -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 --- > x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 > y -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 > z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 399,401c399,401 < x 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 < y -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 < z 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 --- > x 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 > y -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 > z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 573c573 < Time to end of optimisation = 2.5828 seconds --- > Time to end of optimisation = 4.7642 seconds 584,586c584,586 < Calculation of reciprocal space energy and derivatives 0.5927 < Calculation of real space energy and derivatives 0.8055 < Calculation of phonons 2.5605 --- > Calculation of reciprocal space energy and derivatives 1.3664 > Calculation of real space energy and derivatives 1.4032 > Calculation of phonons 4.7443 588,590c588,590 < Calculation of matrix inversion 0.0170 < Disk read/write operations to scratch files 0.0014 < Symmetry generation of equivalent positions 0.0008 --- > Calculation of matrix inversion 0.0059 > Disk read/write operations to scratch files 0.0004 > Symmetry generation of equivalent positions 0.0009 592c592 < Total CPU time 2.5828 --- > Total CPU time 4.7642 596c596 < Job Finished at 15:30.08 21st December 2016 --- > Job Finished at 11:00.29 8th October 2013 example45.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 31c31 < Job Started at 15:30.08 21st December 2016 --- > Job Started at 11:00.29 8th October 2013 35c35 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 1143c1143 < wmin = 5.00000000000000 THz --- > wmin = 5.0000000000000000 THz 1146c1146 < wmin = 31415926535897.9 rad/s --- > wmin = 31415926535897.930 rad/s 1209c1209 < Cycle: 0 Energy: -165.257013 Gnorm: 0.006509 CPU: 0.020 --- > Cycle: 0 Energy: -165.257013 Gnorm: 0.006509 CPU: 0.013 1211c1211 < Cycle: 1 Energy: -165.257110 Gnorm: 0.000007 CPU: 0.026 --- > Cycle: 1 Energy: -165.257110 Gnorm: 0.000007 CPU: 0.016 1267,1268c1267,1268 < alpha 90.000000 Degrees dE/de4(yz) -0.000000 eV/strain < beta 90.000000 Degrees dE/de5(xz) -0.000000 eV/strain --- > alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain > beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain 1286,1287c1286,1287 < 2 Mg c 0.000000 -0.000000 0.000000 0.000000 < 3 Mg c -0.000000 0.000000 0.000000 0.000000 --- > 2 Mg c 0.000000 -0.000000 -0.000000 0.000000 > 3 Mg c -0.000000 -0.000000 -0.000000 0.000000 1289,1291c1289,1291 < 5 O c -0.000000 0.000000 -0.000000 0.000000 < 6 O c -0.000000 -0.000000 -0.000000 0.000000 < 7 O c 0.000000 0.000000 -0.000000 0.000000 --- > 5 O c -0.000000 0.000000 0.000000 0.000000 > 6 O c -0.000000 -0.000000 0.000000 0.000000 > 7 O c 0.000000 0.000000 0.000000 0.000000 1293,1295c1293,1295 < 9 O s -0.000000 -0.000000 -0.000000 0.000000 < 10 O s -0.000000 0.000000 -0.000000 0.000000 < 11 O s 0.000000 -0.000000 -0.000000 0.000000 --- > 9 O s -0.000000 0.000000 -0.000000 0.000000 > 10 O s -0.000000 0.000000 0.000000 0.000000 > 11 O s 0.000000 0.000000 0.000000 0.000000 1307c1307 < 1 Mg x 1.9739 0.0000 -0.0000 --- > 1 Mg x 1.9739 0.0000 0.0000 1311,1312c1311,1312 < 2 Mg x 1.9739 0.0000 -0.0000 < y 0.0000 1.9739 0.0000 --- > 2 Mg x 1.9739 0.0000 0.0000 > y 0.0000 1.9739 -0.0000 1316,1317c1316,1317 < y 0.0000 1.9739 0.0000 < z -0.0000 -0.0000 1.9739 --- > y 0.0000 1.9739 -0.0000 > z 0.0000 -0.0000 1.9739 1319c1319 < 4 Mg x 1.9739 -0.0000 -0.0000 --- > 4 Mg x 1.9739 0.0000 0.0000 1328c1328 < y 0.0000 -1.9739 -0.0000 --- > y -0.0000 -1.9739 -0.0000 1348,1353c1348,1353 < 1 393.2303 164.2507 164.2507 -0.0000 -0.0000 0.0000 < 2 164.2507 393.2303 164.2507 -0.0000 0.0000 0.0000 < 3 164.2507 164.2507 393.2303 -0.0000 -0.0000 0.0000 < 4 -0.0000 -0.0000 -0.0000 164.2507 0.0000 -0.0000 < 5 -0.0000 0.0000 -0.0000 0.0000 164.2507 -0.0000 < 6 0.0000 0.0000 0.0000 -0.0000 -0.0000 164.2507 --- > 1 393.2303 164.2507 164.2507 0.0000 0.0000 0.0000 > 2 164.2507 393.2303 164.2507 0.0000 0.0000 0.0000 > 3 164.2507 164.2507 393.2303 0.0000 0.0000 0.0000 > 4 0.0000 0.0000 0.0000 164.2507 -0.0000 0.0000 > 5 0.0000 0.0000 0.0000 -0.0000 164.2507 0.0000 > 6 0.0000 0.0000 0.0000 0.0000 0.0000 164.2507 1362,1367c1362,1367 < 1 0.003373 -0.000994 -0.000994 0.000000 0.000000 -0.000000 < 2 -0.000994 0.003373 -0.000994 -0.000000 -0.000000 -0.000000 < 3 -0.000994 -0.000994 0.003373 -0.000000 0.000000 0.000000 < 4 0.000000 -0.000000 -0.000000 0.006088 -0.000000 0.000000 < 5 0.000000 -0.000000 0.000000 -0.000000 0.006088 0.000000 < 6 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.006088 --- > 1 0.003373 -0.000994 -0.000994 0.000000 -0.000000 -0.000000 > 2 -0.000994 0.003373 -0.000994 -0.000000 0.000000 -0.000000 > 3 -0.000994 -0.000994 0.003373 -0.000000 -0.000000 0.000000 > 4 0.000000 -0.000000 -0.000000 0.006088 0.000000 -0.000000 > 5 -0.000000 0.000000 -0.000000 0.000000 0.006088 -0.000000 > 6 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.006088 1398,1400c1398,1400 < x 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 < y -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 < z -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 --- > x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 > y -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 > z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 1409,1411c1409,1411 < x 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 < y -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 < z 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 --- > x 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 > y -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 > z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 1583c1583 < Time to end of optimisation = 2.6639 seconds --- > Time to end of optimisation = 4.7800 seconds 1594,1596c1594,1596 < Calculation of reciprocal space energy and derivatives 0.6264 < Calculation of real space energy and derivatives 0.8348 < Calculation of phonons 2.6273 --- > Calculation of reciprocal space energy and derivatives 1.3702 > Calculation of real space energy and derivatives 1.4103 > Calculation of phonons 4.7547 1598c1598 < Calculation of matrix inversion 0.0134 --- > Calculation of matrix inversion 0.0060 1600c1600 < Symmetry generation of equivalent positions 0.0018 --- > Symmetry generation of equivalent positions 0.0009 1602c1602 < Total CPU time 2.6640 --- > Total CPU time 4.7801 1606c1606 < Job Finished at 15:30.11 21st December 2016 --- > Job Finished at 11:00.34 8th October 2013 example46.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 34c34 < Job Started at 15:30.11 21st December 2016 --- > Job Started at 11:00.34 8th October 2013 38c38 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 536c536 < Cycle: 0 Energy: -656.508682 Gnorm: 0.738605 CPU: 0.039 --- > Cycle: 0 Energy: -656.508682 Gnorm: 0.738605 CPU: 0.024 538c538 < Cycle: 1 Energy: -657.479626 Gnorm: 0.321951 CPU: 0.060 --- > Cycle: 1 Energy: -656.832584 Gnorm: 0.702538 CPU: 0.045 540,593c540,619 < Cycle: 2 Energy: -657.761707 Gnorm: 0.148168 CPU: 0.092 < Cycle: 3 Energy: -657.800701 Gnorm: 0.068897 CPU: 0.109 < Cycle: 4 Energy: -657.812548 Gnorm: 0.053774 CPU: 0.128 < Cycle: 5 Energy: -657.818404 Gnorm: 0.032944 CPU: 0.140 < Cycle: 6 Energy: -657.820152 Gnorm: 0.021325 CPU: 0.149 < ** Hessian calculated ** < Cycle: 7 Energy: -657.820664 Gnorm: 0.006307 CPU: 0.166 < Cycle: 8 Energy: -657.820726 Gnorm: 0.002966 CPU: 0.175 < Cycle: 9 Energy: -657.820748 Gnorm: 0.002556 CPU: 0.184 < Cycle: 10 Energy: -657.820764 Gnorm: 0.001866 CPU: 0.193 < Cycle: 11 Energy: -657.820775 Gnorm: 0.001911 CPU: 0.203 < Cycle: 12 Energy: -657.820788 Gnorm: 0.001666 CPU: 0.212 < Cycle: 13 Energy: -657.820801 Gnorm: 0.001330 CPU: 0.221 < Cycle: 14 Energy: -657.820807 Gnorm: 0.001530 CPU: 0.230 < Cycle: 15 Energy: -657.820813 Gnorm: 0.001358 CPU: 0.240 < Cycle: 16 Energy: -657.820816 Gnorm: 0.001266 CPU: 0.249 < ** Hessian calculated ** < Cycle: 17 Energy: -657.820817 Gnorm: 0.001069 CPU: 0.265 < Cycle: 18 Energy: -657.820820 Gnorm: 0.000914 CPU: 0.274 < Cycle: 19 Energy: -657.820824 Gnorm: 0.000954 CPU: 0.284 < Cycle: 20 Energy: -657.820828 Gnorm: 0.001387 CPU: 0.293 < Cycle: 21 Energy: -657.820833 Gnorm: 0.001481 CPU: 0.302 < Cycle: 22 Energy: -657.820839 Gnorm: 0.001195 CPU: 0.311 < Cycle: 23 Energy: -657.820844 Gnorm: 0.001270 CPU: 0.320 < Cycle: 24 Energy: -657.820850 Gnorm: 0.001271 CPU: 0.330 < Cycle: 25 Energy: -657.820858 Gnorm: 0.001451 CPU: 0.339 < Cycle: 26 Energy: -657.820869 Gnorm: 0.001774 CPU: 0.348 < ** Hessian calculated ** < Cycle: 27 Energy: -657.820875 Gnorm: 0.001698 CPU: 0.365 < Cycle: 28 Energy: -657.820879 Gnorm: 0.001108 CPU: 0.374 < Cycle: 29 Energy: -657.820882 Gnorm: 0.000856 CPU: 0.383 < Cycle: 30 Energy: -657.820885 Gnorm: 0.001175 CPU: 0.392 < Cycle: 31 Energy: -657.820888 Gnorm: 0.000655 CPU: 0.401 < Cycle: 32 Energy: -657.820889 Gnorm: 0.000687 CPU: 0.411 < Cycle: 33 Energy: -657.820891 Gnorm: 0.000530 CPU: 0.420 < Cycle: 34 Energy: -657.820891 Gnorm: 0.000490 CPU: 0.429 < Cycle: 35 Energy: -657.820892 Gnorm: 0.000582 CPU: 0.438 < Cycle: 36 Energy: -657.820893 Gnorm: 0.000603 CPU: 0.448 < ** Hessian calculated ** < Cycle: 37 Energy: -657.820894 Gnorm: 0.000475 CPU: 0.464 < Cycle: 38 Energy: -657.820894 Gnorm: 0.000437 CPU: 0.473 < Cycle: 39 Energy: -657.820895 Gnorm: 0.000552 CPU: 0.482 < Cycle: 40 Energy: -657.820896 Gnorm: 0.000474 CPU: 0.492 < Cycle: 41 Energy: -657.820896 Gnorm: 0.000579 CPU: 0.501 < Cycle: 42 Energy: -657.820898 Gnorm: 0.000596 CPU: 0.510 < Cycle: 43 Energy: -657.820899 Gnorm: 0.000632 CPU: 0.519 < Cycle: 44 Energy: -657.820900 Gnorm: 0.000695 CPU: 0.529 < Cycle: 45 Energy: -657.820902 Gnorm: 0.000758 CPU: 0.538 < Cycle: 46 Energy: -657.820904 Gnorm: 0.000735 CPU: 0.547 < ** Hessian calculated ** < Cycle: 47 Energy: -657.820905 Gnorm: 0.000567 CPU: 0.564 < Cycle: 48 Energy: -657.820906 Gnorm: 0.000476 CPU: 0.573 < Cycle: 49 Energy: -657.820906 Gnorm: 0.000419 CPU: 0.582 < Cycle: 50 Energy: -657.820907 Gnorm: 0.000465 CPU: 0.591 --- > Cycle: 2 Energy: -657.480711 Gnorm: 0.400599 CPU: 0.076 > Cycle: 3 Energy: -657.702455 Gnorm: 0.174263 CPU: 0.090 > Cycle: 4 Energy: -657.740918 Gnorm: 0.188735 CPU: 0.105 > Cycle: 5 Energy: -657.749930 Gnorm: 0.183288 CPU: 0.120 > ** Hessian calculated ** > Cycle: 6 Energy: -657.790840 Gnorm: 0.127309 CPU: 0.150 > Cycle: 7 Energy: -657.806515 Gnorm: 0.087826 CPU: 0.168 > ** Hessian calculated ** > Cycle: 8 Energy: -657.815688 Gnorm: 0.034732 CPU: 0.199 > Cycle: 9 Energy: -657.817195 Gnorm: 0.018045 CPU: 0.214 > Cycle: 10 Energy: -657.818209 Gnorm: 0.016915 CPU: 0.229 > Cycle: 11 Energy: -657.818624 Gnorm: 0.010097 CPU: 0.243 > Cycle: 12 Energy: -657.818787 Gnorm: 0.007653 CPU: 0.258 > Cycle: 13 Energy: -657.818947 Gnorm: 0.006290 CPU: 0.273 > Cycle: 14 Energy: -657.819077 Gnorm: 0.004081 CPU: 0.287 > Cycle: 15 Energy: -657.819115 Gnorm: 0.004374 CPU: 0.302 > Cycle: 16 Energy: -657.819200 Gnorm: 0.006103 CPU: 0.320 > Cycle: 17 Energy: -657.819330 Gnorm: 0.007211 CPU: 0.339 > ** Hessian calculated ** > Cycle: 18 Energy: -657.819396 Gnorm: 0.005279 CPU: 0.369 > Cycle: 19 Energy: -657.819455 Gnorm: 0.003893 CPU: 0.384 > Cycle: 20 Energy: -657.819484 Gnorm: 0.003091 CPU: 0.398 > Cycle: 21 Energy: -657.819529 Gnorm: 0.004696 CPU: 0.417 > Cycle: 22 Energy: -657.819624 Gnorm: 0.005842 CPU: 0.439 > Cycle: 23 Energy: -657.819723 Gnorm: 0.006516 CPU: 0.458 > Cycle: 24 Energy: -657.819828 Gnorm: 0.008181 CPU: 0.473 > Cycle: 25 Energy: -657.820028 Gnorm: 0.009236 CPU: 0.491 > Cycle: 26 Energy: -657.820178 Gnorm: 0.007466 CPU: 0.507 > Cycle: 27 Energy: -657.820399 Gnorm: 0.008121 CPU: 0.525 > ** Hessian calculated ** > Cycle: 28 Energy: -657.820499 Gnorm: 0.004869 CPU: 0.560 > Cycle: 29 Energy: -657.820555 Gnorm: 0.005145 CPU: 0.575 > Cycle: 30 Energy: -657.820610 Gnorm: 0.003950 CPU: 0.590 > Cycle: 31 Energy: -657.820636 Gnorm: 0.003725 CPU: 0.605 > Cycle: 32 Energy: -657.820664 Gnorm: 0.002986 CPU: 0.620 > Cycle: 33 Energy: -657.820687 Gnorm: 0.002674 CPU: 0.636 > Cycle: 34 Energy: -657.820703 Gnorm: 0.001514 CPU: 0.651 > Cycle: 35 Energy: -657.820710 Gnorm: 0.001869 CPU: 0.666 > Cycle: 36 Energy: -657.820719 Gnorm: 0.001827 CPU: 0.681 > Cycle: 37 Energy: -657.820727 Gnorm: 0.001840 CPU: 0.697 > ** Hessian calculated ** > Cycle: 38 Energy: -657.820732 Gnorm: 0.001551 CPU: 0.728 > Cycle: 39 Energy: -657.820737 Gnorm: 0.001470 CPU: 0.743 > Cycle: 40 Energy: -657.820742 Gnorm: 0.001311 CPU: 0.759 > Cycle: 41 Energy: -657.820748 Gnorm: 0.001555 CPU: 0.774 > Cycle: 42 Energy: -657.820758 Gnorm: 0.001259 CPU: 0.789 > Cycle: 43 Energy: -657.820770 Gnorm: 0.001290 CPU: 0.804 > Cycle: 44 Energy: -657.820782 Gnorm: 0.001659 CPU: 0.819 > Cycle: 45 Energy: -657.820793 Gnorm: 0.002203 CPU: 0.834 > Cycle: 46 Energy: -657.820806 Gnorm: 0.003015 CPU: 0.849 > Cycle: 47 Energy: -657.820821 Gnorm: 0.002264 CPU: 0.864 > ** Hessian calculated ** > Cycle: 48 Energy: -657.820828 Gnorm: 0.001866 CPU: 0.895 > Cycle: 49 Energy: -657.820839 Gnorm: 0.002029 CPU: 0.910 > Cycle: 50 Energy: -657.820846 Gnorm: 0.001264 CPU: 0.924 > Cycle: 51 Energy: -657.820849 Gnorm: 0.001280 CPU: 0.939 > Cycle: 52 Energy: -657.820855 Gnorm: 0.001351 CPU: 0.954 > Cycle: 53 Energy: -657.820859 Gnorm: 0.000811 CPU: 0.969 > Cycle: 54 Energy: -657.820861 Gnorm: 0.000722 CPU: 0.985 > Cycle: 55 Energy: -657.820863 Gnorm: 0.000750 CPU: 1.001 > Cycle: 56 Energy: -657.820865 Gnorm: 0.001106 CPU: 1.016 > Cycle: 57 Energy: -657.820868 Gnorm: 0.000932 CPU: 1.031 > ** Hessian calculated ** > Cycle: 58 Energy: -657.820870 Gnorm: 0.000925 CPU: 1.061 > Cycle: 59 Energy: -657.820871 Gnorm: 0.000692 CPU: 1.076 > Cycle: 60 Energy: -657.820872 Gnorm: 0.000616 CPU: 1.091 > Cycle: 61 Energy: -657.820873 Gnorm: 0.000821 CPU: 1.105 > Cycle: 62 Energy: -657.820875 Gnorm: 0.000631 CPU: 1.120 > Cycle: 63 Energy: -657.820878 Gnorm: 0.000620 CPU: 1.135 > Cycle: 64 Energy: -657.820881 Gnorm: 0.000910 CPU: 1.149 > Cycle: 65 Energy: -657.820885 Gnorm: 0.001103 CPU: 1.164 > Cycle: 66 Energy: -657.820889 Gnorm: 0.001330 CPU: 1.179 > Cycle: 67 Energy: -657.820892 Gnorm: 0.001192 CPU: 1.193 > ** Hessian calculated ** > Cycle: 68 Energy: -657.820893 Gnorm: 0.000846 CPU: 1.224 > Cycle: 69 Energy: -657.820896 Gnorm: 0.000934 CPU: 1.238 > Cycle: 70 Energy: -657.820899 Gnorm: 0.000693 CPU: 1.253 > Cycle: 71 Energy: -657.820900 Gnorm: 0.000658 CPU: 1.268 > Cycle: 72 Energy: -657.820902 Gnorm: 0.000452 CPU: 1.282 > Cycle: 73 Energy: -657.820902 Gnorm: 0.000459 CPU: 1.297 599,600c625,626 < Final energy = -657.82090738 eV < Final Gnorm = 0.00031959 --- > Final energy = -657.82090263 eV > Final Gnorm = 0.00029192 605,609c631,635 < Interatomic potentials = 83.64265409 eV < Monopole - monopole (real) = -155.22483888 eV < Monopole - monopole (recip)= -582.24168552 eV < Monopole - monopole (total)= -737.46652440 eV < Dispersion (real+recip) = -3.99703706 eV --- > Interatomic potentials = 83.64259665 eV > Monopole - monopole (real) = -155.22477959 eV > Monopole - monopole (recip)= -582.24168554 eV > Monopole - monopole (total)= -737.46646513 eV > Dispersion (real+recip) = -3.99703415 eV 611c637 < Total lattice energy = -657.82090738 eV --- > Total lattice energy = -657.82090263 eV 613c639 < Total lattice energy = -63469.6618 kJ/(mole unit cells) --- > Total lattice energy = -63469.6614 kJ/(mole unit cells) 622,657c648,683 < 1 Ca c 0.930236 0.291311 0.250000 0.000000 < 2 Ca c 0.430218 0.791318 0.750049 0.000000 < 3 Sr c 0.930236 0.291311 0.250000 0.000000 < 4 Sr c 0.430218 0.791318 0.750049 0.000000 < 5 Ca c 0.430253 0.791321 0.250072 0.000000 < 6 Ca c 0.930268 0.291315 0.750045 0.000000 < 7 Sr c 0.430253 0.791321 0.250072 0.000000 < 8 Sr c 0.930268 0.291315 0.750045 0.000000 < 9 Ti c 0.930241 0.791324 0.000067 0.000000 < 10 Ti c 0.430248 0.291323 0.000067 0.000000 < 11 Ti c 0.430246 0.291325 0.500069 0.000000 < 12 Ti c 0.930239 0.791318 0.500070 0.000000 < 13 O1 c 0.929928 0.791303 0.250070 0.000000 < 14 O1 c 0.429930 0.291303 0.750073 0.000000 < 15 O2 c 0.180232 0.041349 0.000244 0.000000 < 16 O2 c 0.680239 0.041318 0.999939 0.000000 < 17 O2 c 0.680211 0.041287 0.500218 0.000000 < 18 O2 c 0.180219 0.041355 0.499911 0.000000 < 19 O3 c 0.930566 0.791349 0.750070 0.000000 < 20 O3 c 0.430565 0.291350 0.250067 0.000000 < 21 O4 c 0.680272 0.541315 0.999913 0.000000 < 22 O4 c 0.180256 0.541341 0.000220 0.000000 < 23 O4 c 0.180275 0.541367 0.499936 0.000000 < 24 O4 c 0.680275 0.541302 0.500243 0.000000 < 25 O1 s 0.929949 0.791303 0.250070 0.000000 < 26 O1 s 0.429948 0.291305 0.750075 0.000000 < 27 O2 s 0.180233 0.041349 0.000232 0.000000 < 28 O2 s 0.680241 0.041321 0.999946 0.000000 < 29 O2 s 0.680213 0.041289 0.500210 0.000000 < 30 O2 s 0.180225 0.041356 0.499923 0.000000 < 31 O3 s 0.930545 0.791350 0.750072 0.000000 < 32 O3 s 0.430547 0.291349 0.250067 0.000000 < 33 O4 s 0.680274 0.541317 0.999923 0.000000 < 34 O4 s 0.180254 0.541343 0.000210 0.000000 < 35 O4 s 0.180272 0.541366 0.499946 0.000000 < 36 O4 s 0.680274 0.541308 0.500233 0.000000 --- > 1 Ca c 0.897057 0.224744 0.250000 0.000000 > 2 Ca c 0.397063 0.724737 0.749988 0.000000 > 3 Sr c 0.897057 0.224744 0.250000 0.000000 > 4 Sr c 0.397063 0.724737 0.749988 0.000000 > 5 Ca c 0.397045 0.724745 0.249983 0.000000 > 6 Ca c 0.897043 0.224743 0.749989 0.000000 > 7 Sr c 0.397045 0.724745 0.249983 0.000000 > 8 Sr c 0.897043 0.224743 0.749989 0.000000 > 9 Ti c 0.897027 0.724743 0.999982 0.000000 > 10 Ti c 0.397028 0.224742 0.999982 0.000000 > 11 Ti c 0.397029 0.224736 0.499982 0.000000 > 12 Ti c 0.897028 0.724737 0.499982 0.000000 > 13 O1 c 0.896613 0.724726 0.249982 0.000000 > 14 O1 c 0.396611 0.224726 0.749981 0.000000 > 15 O2 c 0.146938 0.974835 0.000190 0.000000 > 16 O2 c 0.646942 0.974655 0.999783 0.000000 > 17 O2 c 0.646894 0.974620 0.500175 0.000000 > 18 O2 c 0.146898 0.974854 0.499767 0.000000 > 19 O3 c 0.897423 0.724757 0.749980 0.000000 > 20 O3 c 0.397423 0.224756 0.249980 0.000000 > 21 O4 c 0.647121 0.474657 0.999767 0.000000 > 22 O4 c 0.147131 0.474836 0.000174 0.000000 > 23 O4 c 0.147130 0.474831 0.499783 0.000000 > 24 O4 c 0.647131 0.474635 0.500190 0.000000 > 25 O1 s 0.896639 0.724726 0.249982 0.000000 > 26 O1 s 0.396640 0.224727 0.749981 0.000000 > 27 O2 s 0.146945 0.974829 0.000175 0.000000 > 28 O2 s 0.646947 0.974660 0.999795 0.000000 > 29 O2 s 0.646899 0.974633 0.500162 0.000000 > 30 O2 s 0.146904 0.974841 0.499781 0.000000 > 31 O3 s 0.897397 0.724755 0.749979 0.000000 > 32 O3 s 0.397396 0.224754 0.249980 0.000000 > 33 O4 s 0.647117 0.474665 0.999781 0.000000 > 34 O4 s 0.147125 0.474828 0.000161 0.000000 > 35 O4 s 0.147122 0.474824 0.499796 0.000000 > 36 O4 s 0.647125 0.474641 0.500176 0.000000 666,667c692,693 < 1 Ca c -0.000194 -0.002069 0.000000 0.000000 < 2 Ca c -0.001677 -0.001376 0.000652 0.000000 --- > 1 Ca c 0.002119 0.000316 0.000000 0.000000 > 2 Ca c 0.003766 -0.000026 -0.000581 0.000000 670,671c696,697 < 5 Ca c 0.000900 -0.000053 -0.000000 0.000000 < 6 Ca c 0.001306 -0.000260 -0.000152 0.000000 --- > 5 Ca c 0.000005 0.000658 0.000279 0.000000 > 6 Ca c -0.000862 0.000394 -0.000563 0.000000 674,701c700,727 < 9 Ti c -0.004801 0.000231 -0.000858 0.000000 < 10 Ti c -0.001564 -0.004586 -0.000847 0.000000 < 11 Ti c 0.000025 0.001962 0.003012 0.000000 < 12 Ti c -0.003107 -0.005168 0.005047 0.000000 < 13 O1 c -0.004039 0.002767 -0.000283 0.000000 < 14 O1 c 0.000265 0.000765 0.001946 0.000000 < 15 O2 c 0.003091 0.003956 0.006592 0.000000 < 16 O2 c -0.002244 -0.001135 0.003297 0.000000 < 17 O2 c 0.000619 -0.001534 -0.001664 0.000000 < 18 O2 c -0.001311 0.000378 -0.005247 0.000000 < 19 O3 c 0.003697 -0.002683 -0.002006 0.000000 < 20 O3 c -0.000331 -0.000289 -0.000647 0.000000 < 21 O4 c 0.001530 0.002716 -0.000844 0.000000 < 22 O4 c 0.000271 -0.003473 0.002502 0.000000 < 23 O4 c -0.000168 0.002850 -0.001451 0.000000 < 24 O4 c 0.001732 -0.000728 0.002145 0.000000 < 25 O1 s -0.001682 -0.006155 0.000762 0.000000 < 26 O1 s -0.006234 -0.003180 -0.000298 0.000000 < 27 O2 s -0.000592 -0.002501 -0.001461 0.000000 < 28 O2 s 0.002468 -0.000430 -0.005752 0.000000 < 29 O2 s 0.000730 -0.002864 0.006703 0.000000 < 30 O2 s 0.001706 -0.000173 0.002479 0.000000 < 31 O3 s 0.001078 0.002362 -0.000491 0.000000 < 32 O3 s 0.007003 -0.000204 -0.002309 0.000000 < 33 O4 s 0.006972 0.003485 -0.000608 0.000000 < 34 O4 s -0.004710 0.007520 0.003801 0.000000 < 35 O4 s -0.006865 0.003205 -0.002212 0.000000 < 36 O4 s 0.006126 0.006662 0.001976 0.000000 --- > 9 Ti c -0.004795 0.000519 0.004823 0.000000 > 10 Ti c -0.002366 -0.000113 0.004491 0.000000 > 11 Ti c 0.003796 -0.001089 -0.002748 0.000000 > 12 Ti c 0.000558 -0.000477 -0.003149 0.000000 > 13 O1 c -0.001457 0.000794 0.000280 0.000000 > 14 O1 c -0.005334 0.000261 -0.001132 0.000000 > 15 O2 c -0.002003 0.000862 0.007528 0.000000 > 16 O2 c -0.000968 -0.000823 -0.003429 0.000000 > 17 O2 c -0.002594 -0.002058 0.004315 0.000000 > 18 O2 c -0.004025 0.002350 -0.006606 0.000000 > 19 O3 c 0.002165 0.001202 -0.001998 0.000000 > 20 O3 c 0.003302 0.000975 -0.000725 0.000000 > 21 O4 c -0.000287 -0.001256 -0.003308 0.000000 > 22 O4 c 0.002640 0.000233 0.007401 0.000000 > 23 O4 c 0.003642 -0.000561 -0.006502 0.000000 > 24 O4 c 0.001244 0.000138 0.004167 0.000000 > 25 O1 s -0.007127 -0.000568 -0.000378 0.000000 > 26 O1 s -0.003645 -0.000241 0.001674 0.000000 > 27 O2 s 0.001655 0.002555 -0.005095 0.000000 > 28 O2 s 0.000684 -0.000828 -0.003647 0.000000 > 29 O2 s -0.004075 0.001886 0.001357 0.000000 > 30 O2 s 0.000385 -0.000415 0.002647 0.000000 > 31 O3 s 0.004846 -0.000573 0.001971 0.000000 > 32 O3 s 0.001984 -0.000194 -0.000227 0.000000 > 33 O4 s 0.002435 0.001120 -0.004128 0.000000 > 34 O4 s 0.003746 -0.001967 -0.005268 0.000000 > 35 O4 s 0.000920 -0.002710 0.002871 0.000000 > 36 O4 s -0.000354 -0.000366 0.001899 0.000000 703c729 < Maximum abs 0.007003 0.007520 0.006703 0.000000 --- > Maximum abs 0.007127 0.002710 0.007528 0.000000 712,714c738,740 < 1 Ca x 0.5862 -0.0000 0.0000 < y -0.0000 0.5862 -0.0000 < z 0.0000 -0.0000 0.5862 --- > 1 Ca x 0.5862 -0.0000 -0.0000 > y -0.0000 0.5862 0.0000 > z 0.0000 0.0000 0.5862 716c742 < 2 Ca x 0.5862 0.0000 -0.0000 --- > 2 Ca x 0.5862 0.0000 0.0000 721,722c747,748 < y -0.0000 1.7479 -0.0000 < z 0.0000 -0.0000 1.7477 --- > y -0.0000 1.7479 0.0000 > z -0.0000 0.0000 1.7477 726c752 < z 0.0000 -0.0000 1.7477 --- > z 0.0000 0.0000 1.7477 728c754 < 5 Ca x 0.5862 0.0000 0.0000 --- > 5 Ca x 0.5862 0.0000 -0.0000 732,734c758,760 < 6 Ca x 0.5862 -0.0000 -0.0000 < y -0.0000 0.5862 0.0000 < z -0.0000 0.0000 0.5862 --- > 6 Ca x 0.5862 -0.0000 0.0000 > y -0.0000 0.5862 -0.0000 > z -0.0000 -0.0000 0.5862 738c764 < z -0.0000 0.0000 1.7477 --- > z -0.0000 -0.0000 1.7477 741c767 < y -0.0000 1.7479 0.0000 --- > y -0.0000 1.7479 -0.0000 744,766c770,792 < 9 Ti x 3.6763 0.0001 0.0010 < y -0.0001 3.6766 0.0001 < z -0.0012 -0.0001 3.6653 < ------------------------------------------------------------------------------- < 10 Ti x 3.6769 -0.0001 -0.0010 < y 0.0001 3.6766 -0.0001 < z 0.0012 0.0001 3.6652 < ------------------------------------------------------------------------------- < 11 Ti x 3.6767 -0.0003 0.0010 < y 0.0000 3.6770 0.0001 < z -0.0012 -0.0001 3.6656 < ------------------------------------------------------------------------------- < 12 Ti x 3.6766 0.0003 -0.0010 < y -0.0000 3.6763 -0.0001 < z 0.0012 0.0001 3.6654 < ------------------------------------------------------------------------------- < 13 O1 x -1.6653 -0.0000 0.0000 < y 0.0000 -1.6653 -0.0000 < z 0.0000 0.0000 -2.6700 < ------------------------------------------------------------------------------- < 14 O1 x -1.6652 0.0000 0.0000 < y -0.0000 -1.6652 -0.0000 < z -0.0000 0.0000 -2.6699 --- > 9 Ti x 3.6767 0.0003 0.0014 > y -0.0005 3.6766 0.0001 > z -0.0014 -0.0000 3.6655 > ------------------------------------------------------------------------------- > 10 Ti x 3.6766 -0.0003 -0.0014 > y 0.0005 3.6766 -0.0001 > z 0.0014 0.0000 3.6654 > ------------------------------------------------------------------------------- > 11 Ti x 3.6766 -0.0001 0.0014 > y 0.0008 3.6765 0.0001 > z -0.0014 -0.0000 3.6654 > ------------------------------------------------------------------------------- > 12 Ti x 3.6767 0.0001 -0.0014 > y -0.0008 3.6768 -0.0001 > z 0.0014 0.0000 3.6653 > ------------------------------------------------------------------------------- > 13 O1 x -1.6652 -0.0001 -0.0000 > y 0.0001 -1.6652 0.0000 > z 0.0000 0.0000 -2.6699 > ------------------------------------------------------------------------------- > 14 O1 x -1.6652 0.0001 0.0000 > y -0.0001 -1.6653 -0.0000 > z -0.0000 -0.0000 -2.6700 768,774c794,796 < 15 O2 x -2.1728 -0.5068 0.0000 < y -0.5068 -2.1728 -0.0000 < z 0.0000 -0.0000 -1.6646 < ------------------------------------------------------------------------------- < 16 O2 x -2.1727 0.5067 -0.0000 < y 0.5067 -2.1727 -0.0000 < z -0.0000 -0.0000 -1.6646 --- > 15 O2 x -2.1728 -0.5068 -0.0000 > y -0.5068 -2.1728 0.0000 > z -0.0000 0.0000 -1.6646 776,778c798,800 < 17 O2 x -2.1728 0.5068 -0.0000 < y 0.5068 -2.1728 -0.0000 < z -0.0000 -0.0000 -1.6647 --- > 16 O2 x -2.1727 0.5068 0.0000 > y 0.5068 -2.1728 0.0000 > z 0.0000 0.0000 -1.6646 780,790c802,804 < 18 O2 x -2.1728 -0.5069 0.0000 < y -0.5069 -2.1729 -0.0000 < z 0.0000 -0.0000 -1.6647 < ------------------------------------------------------------------------------- < 19 O3 x -1.6652 -0.0000 -0.0000 < y 0.0000 -1.6652 0.0000 < z -0.0000 -0.0000 -2.6699 < ------------------------------------------------------------------------------- < 20 O3 x -1.6652 0.0000 0.0000 < y -0.0000 -1.6653 0.0000 < z 0.0000 -0.0000 -2.6700 --- > 17 O2 x -2.1727 0.5068 -0.0000 > y 0.5068 -2.1727 0.0000 > z -0.0000 0.0000 -1.6646 792,793c806,807 < 21 O4 x -2.1727 -0.5068 -0.0000 < y -0.5067 -2.1727 0.0000 --- > 18 O2 x -2.1728 -0.5068 -0.0000 > y -0.5068 -2.1728 -0.0000 795a810,821 > 19 O3 x -1.6652 -0.0001 0.0000 > y 0.0001 -1.6652 -0.0000 > z -0.0000 -0.0000 -2.6700 > ------------------------------------------------------------------------------- > 20 O3 x -1.6652 0.0001 -0.0000 > y -0.0001 -1.6652 0.0000 > z 0.0000 0.0000 -2.6699 > ------------------------------------------------------------------------------- > 21 O4 x -2.1728 -0.5068 0.0000 > y -0.5068 -2.1728 -0.0000 > z 0.0000 -0.0000 -1.6646 > ------------------------------------------------------------------------------- 797,798c823,824 < y 0.5068 -2.1728 0.0000 < z 0.0000 0.0000 -1.6646 --- > y 0.5068 -2.1728 -0.0000 > z 0.0000 -0.0000 -1.6646 800c826 < 23 O4 x -2.1728 0.5068 0.0000 --- > 23 O4 x -2.1728 0.5068 -0.0000 802c828 < z 0.0000 0.0000 -1.6647 --- > z -0.0000 -0.0000 -1.6646 804,806c830,832 < 24 O4 x -2.1727 -0.5067 -0.0000 < y -0.5067 -2.1727 0.0000 < z -0.0000 0.0000 -1.6646 --- > 24 O4 x -2.1727 -0.5068 0.0000 > y -0.5068 -2.1728 -0.0000 > z 0.0000 -0.0000 -1.6646 817,822c843,848 < 1 446.7258 89.3384 140.3345 -0.0000 -0.0001 -0.0001 < 2 89.3384 446.7253 140.3344 -0.0000 -0.0000 -0.0001 < 3 140.3345 140.3344 397.7695 -0.0000 -0.0000 -0.0001 < 4 -0.0000 -0.0000 -0.0000 178.4819 -0.0001 -0.0000 < 5 -0.0001 -0.0000 -0.0000 -0.0001 178.4818 -0.0000 < 6 -0.0001 -0.0001 -0.0001 -0.0000 -0.0000 127.5809 --- > 1 446.7251 89.3378 140.3343 -0.0000 0.0000 -0.0001 > 2 89.3378 446.7247 140.3342 -0.0000 -0.0000 -0.0001 > 3 140.3343 140.3342 397.7683 -0.0000 -0.0000 -0.0001 > 4 -0.0000 -0.0000 -0.0000 178.4820 -0.0000 0.0000 > 5 0.0000 -0.0000 -0.0000 -0.0000 178.4817 -0.0000 > 6 -0.0001 -0.0001 -0.0001 0.0000 -0.0000 127.5805 831c857 < 1 0.002543 -0.000255 -0.000807 0.000000 0.000000 0.000000 --- > 1 0.002543 -0.000255 -0.000807 0.000000 -0.000000 0.000000 833,836c859,862 < 3 -0.000807 -0.000807 0.003084 0.000000 -0.000000 0.000000 < 4 0.000000 0.000000 0.000000 0.005603 0.000000 0.000000 < 5 0.000000 0.000000 -0.000000 0.000000 0.005603 0.000000 < 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.007838 --- > 3 -0.000807 -0.000807 0.003084 0.000000 0.000000 0.000000 > 4 0.000000 0.000000 0.000000 0.005603 0.000000 -0.000000 > 5 -0.000000 0.000000 0.000000 0.000000 0.005603 0.000000 > 6 0.000000 0.000000 0.000000 -0.000000 0.000000 0.007838 844,845c870,871 < Bulk Modulus (GPa) = 225.69159 225.69279 225.69219 < Shear Modulus (GPa) = 154.18049 158.32314 156.25182 --- > Bulk Modulus (GPa) = 225.69109 225.69229 225.69169 > Shear Modulus (GPa) = 154.18023 158.32296 156.25159 847,848c873,874 < Velocity S-wave (km/s) = 5.59315 5.66779 5.63059 < Velocity P-wave (km/s) = 9.35436 9.41408 9.38427 --- > Velocity S-wave (km/s) = 5.59314 5.66779 5.63059 > Velocity P-wave (km/s) = 9.35435 9.41407 9.38426 850c876 < Compressibility (1/GPa) = 0.00443083 --- > Compressibility (1/GPa) = 0.00443084 854c880 < Youngs Moduli (GPa) = 393.22181 393.22145 324.29411 --- > Youngs Moduli (GPa) = 393.22128 393.22093 324.29296 867,869c893,895 < x -0.01131 -0.00820 -0.00121 -0.00002 -0.03368 -0.01623 < y -0.01642 -0.03058 -0.00717 -0.03369 -0.00002 -0.00797 < z -0.03499 -0.03499 -0.06210 -0.00706 -0.00127 -0.00002 --- > x 0.05113 0.00780 0.02257 -0.00000 0.00990 -0.00022 > y 0.00067 0.00298 0.00208 0.00991 -0.00000 0.00709 > z 0.01046 0.01046 0.02161 0.00117 0.02152 -0.00001 878,880c904,906 < x -0.00257 -0.00170 0.00120 -0.00001 -0.01887 -0.01272 < y -0.00282 -0.00678 0.00158 -0.01888 -0.00001 -0.00625 < z -0.00299 -0.00299 -0.01350 -0.00395 -0.00071 -0.00002 --- > x 0.01098 -0.00114 0.00220 -0.00000 0.00555 -0.00018 > y -0.00007 0.00057 0.00035 0.00555 -0.00000 0.00556 > z 0.00065 0.00065 0.00498 0.00065 0.01206 -0.00001 889,891c915,917 < x 23.48572 0.00005 0.00010 < y 0.00005 23.48705 0.00002 < z 0.00010 0.00002 23.20170 --- > x 23.48501 0.00005 -0.00005 > y 0.00005 23.48689 0.00008 > z -0.00005 0.00008 23.20110 899c925 < x 2.52685 0.00000 0.00000 --- > x 2.52685 0.00000 -0.00000 901c927 < z 0.00000 0.00000 2.52476 --- > z -0.00000 0.00000 2.52476 907c933 < 1 = 4.81681 2 = 4.84621 3 = 4.84634 --- > 1 = 4.81675 2 = 4.84613 3 = 4.84633 929,930c955,956 < Cartesian position = 5.08838878 1.59347284 1.93250000 Ang < Fractional position = 0.93023561 0.29131131 0.25000000 --- > Cartesian position = 4.90690345 1.22934789 1.93250000 Ang > Fractional position = 0.89705730 0.22474367 0.25000000 936,937c962,963 < Cartesian position = 2.35329226 4.32851011 5.79788091 Ang < Fractional position = 0.43021796 0.79131812 0.75004928 --- > Cartesian position = 2.17193306 3.96431347 5.79740530 Ang > Fractional position = 0.39706272 0.72473738 0.74998775 943,944c969,970 < Cartesian position = 2.35348153 4.32852792 1.93305344 Ang < Fractional position = 0.43025256 0.79132138 0.25007160 --- > Cartesian position = 2.17183734 3.96435471 1.93236627 Ang > Fractional position = 0.39704522 0.72474492 0.24998270 950,951c976,977 < Cartesian position = 5.08856327 1.59349064 5.79785046 Ang < Fractional position = 0.93026751 0.29131456 0.75004534 --- > Cartesian position = 4.90682525 1.22934360 5.79741179 Ang > Fractional position = 0.89704301 0.22474289 0.74998859 957,958c983,984 < Cartesian position = 5.08841978 4.32853973 0.00052037 Ang < Fractional position = 0.93024128 0.79132353 0.00006732 --- > Cartesian position = 4.90673904 3.96434655 7.72986463 Ang > Fractional position = 0.89702725 0.72474343 0.99998249 964,965c990,991 < Cartesian position = 2.35345883 1.59353465 0.00052068 Ang < Fractional position = 0.43024842 0.29132260 0.00006736 --- > Cartesian position = 2.17174147 1.22934095 7.72986377 Ang > Fractional position = 0.39702769 0.22474240 0.99998238 971,972c997,998 < Cartesian position = 2.35344457 1.59354536 3.86553265 Ang < Fractional position = 0.43024581 0.29132456 0.50006891 --- > Cartesian position = 2.17174760 1.22930351 3.86485904 Ang > Fractional position = 0.39702881 0.22473556 0.49998176 978,979c1004,1005 < Cartesian position = 5.08840587 4.32850888 3.86553738 Ang < Fractional position = 0.93023873 0.79131789 0.50006952 --- > Cartesian position = 4.90674236 3.96430906 3.86485812 Ang > Fractional position = 0.89702785 0.72473657 0.49998165 985,986c1011,1012 < Cartesian position = 5.08670506 4.32842714 1.93303765 Ang < Fractional position = 0.92992780 0.79130295 0.25006955 --- > Cartesian position = 4.90447450 3.96425316 1.93236023 Ang > Fractional position = 0.89661325 0.72472635 0.24998192 992,993c1018,1019 < Cartesian position = 2.35171621 1.59342771 5.79806521 Ang < Fractional position = 0.42992984 0.29130306 0.75007312 --- > Cartesian position = 2.16946270 1.22925363 5.79735378 Ang > Fractional position = 0.39661110 0.22472644 0.74998108 999,1000c1025,1026 < Cartesian position = 0.98586844 0.22617678 0.00188967 Ang < Fractional position = 0.18023189 0.04134859 0.00024446 --- > Cartesian position = 0.80374977 5.33234554 0.00146677 Ang > Fractional position = 0.14693780 0.97483465 0.00018975 1006,1007c1032,1033 < Cartesian position = 3.72090649 0.22600943 7.72952483 Ang < Fractional position = 0.68023885 0.04131799 0.99993853 --- > Cartesian position = 3.53877158 5.33136480 7.72832138 Ang > Fractional position = 0.64694179 0.97465536 0.99978284 1013,1014c1039,1040 < Cartesian position = 3.72075677 0.22584104 3.86668267 Ang < Fractional position = 0.68021148 0.04128721 0.50021768 --- > Cartesian position = 3.53851014 5.33116876 3.86634902 Ang > Fractional position = 0.64689399 0.97461952 0.50017452 1020,1021c1046,1047 < Cartesian position = 0.98579717 0.22621411 3.86431156 Ang < Fractional position = 0.18021886 0.04135541 0.49991094 --- > Cartesian position = 0.80353027 5.33244914 3.86320194 Ang > Fractional position = 0.14689767 0.97485359 0.49976739 1027,1028c1053,1054 < Cartesian position = 5.09019612 4.32868148 5.79804458 Ang < Fractional position = 0.93056602 0.79134945 0.75007045 --- > Cartesian position = 4.90890649 3.96442155 5.79734382 Ang > Fractional position = 0.89742349 0.72475714 0.74997979 1034,1035c1060,1061 < Cartesian position = 2.35519299 1.59368637 1.93302010 Ang < Fractional position = 0.43056545 0.29135034 0.25006728 --- > Cartesian position = 2.17390484 1.22941628 1.93234900 Ang > Fractional position = 0.39742319 0.22475618 0.24998047 1041,1042c1067,1068 < Cartesian position = 3.72108864 2.96099156 7.72932777 Ang < Fractional position = 0.68027215 0.54131473 0.99991304 --- > Cartesian position = 3.53974938 2.59637219 7.72820269 Ang > Fractional position = 0.64712055 0.47465671 0.99976749 1048,1049c1074,1075 < Cartesian position = 0.98600220 2.96113749 0.00169675 Ang < Fractional position = 0.18025634 0.54134141 0.00021950 --- > Cartesian position = 0.80480850 2.59735442 0.00134780 Ang > Fractional position = 0.14713135 0.47483627 0.00017436 1055,1056c1081,1082 < Cartesian position = 0.98610261 2.96127562 3.86450858 Ang < Fractional position = 0.18027470 0.54136666 0.49993643 --- > Cartesian position = 0.80479975 2.59732447 3.86332116 Ang > Fractional position = 0.14712975 0.47483080 0.49978282 1062,1063c1088,1089 < Cartesian position = 3.72110506 2.96092336 3.86687874 Ang < Fractional position = 0.68027515 0.54130226 0.50024305 --- > Cartesian position = 3.53980847 2.59625216 3.86646825 Ang > Fractional position = 0.64713135 0.47463476 0.50018994 1079c1105 < Maximum width^2 was 0.2438E-01 Ang^2 --- > Maximum width^2 was 0.2437E-01 Ang^2 1082,1083c1108,1109 < 0.163314E+14 to 0.153887E+15 rad/s < 0.259922E+01 to 0.244919E+02 THz --- > 0.163315E+14 to 0.153887E+15 rad/s > 0.259924E+01 to 0.244919E+02 THz 1102,1164c1128,1190 < 12.76502 | 0.000 < 25.53003 | 0.000 < 38.29505 | 0.000 < 51.06006 | 0.000 < 63.82508 | 0.000 < 76.59010 |************ 0.017 < 89.35511 |************************************************************ 0.083 < 102.12013 |************************************ 0.050 < 114.88514 |************************ 0.033 < 127.65016 |************ 0.017 < 140.41518 |************ 0.017 < 153.18019 |************************ 0.033 < 165.94521 | 0.000 < 178.71022 |************************************************ 0.067 < 191.47524 |************ 0.017 < 204.24025 | 0.000 < 217.00527 | 0.000 < 229.77029 |************ 0.017 < 242.53530 |************************************ 0.050 < 255.30032 |************ 0.017 < 268.06533 | 0.000 < 280.83035 |************************************ 0.050 < 293.59537 | 0.000 < 306.36038 |************ 0.017 < 319.12540 |************ 0.017 < 331.89041 | 0.000 < 344.65543 | 0.000 < 357.42045 |************ 0.017 < 370.18546 |************************ 0.033 < 382.95048 |************************ 0.033 < 395.71549 |************************ 0.033 < 408.48051 |************ 0.017 < 421.24553 | 0.000 < 434.01054 |************************ 0.033 < 446.77556 |************ 0.017 < 459.54057 | 0.000 < 472.30559 | 0.000 < 485.07060 |************ 0.017 < 497.83562 |************ 0.017 < 510.60064 | 0.000 < 523.36565 |************ 0.017 < 536.13067 |************ 0.017 < 548.89568 |************ 0.017 < 561.66070 | 0.000 < 574.42572 |************************************ 0.050 < 587.19073 |************************ 0.033 < 599.95575 |************ 0.017 < 612.72076 | 0.000 < 625.48578 | 0.000 < 638.25080 | 0.000 < 651.01581 |************************ 0.033 < 663.78083 | 0.000 < 676.54584 |************************ 0.033 < 689.31086 | 0.000 < 702.07588 | 0.000 < 714.84089 | 0.000 < 727.60591 | 0.000 < 740.37092 | 0.000 < 753.13594 | 0.000 < 765.90095 | 0.000 < 778.66597 | 0.000 < 791.43099 |************************************ 0.050 < 804.19600 |************ 0.017 --- > 12.76500 | 0.000 > 25.53001 | 0.000 > 38.29501 | 0.000 > 51.06002 | 0.000 > 63.82502 | 0.000 > 76.59003 |************ 0.017 > 89.35503 |************************************************************ 0.083 > 102.12004 |************************************ 0.050 > 114.88504 |************************ 0.033 > 127.65005 |************ 0.017 > 140.41505 |************ 0.017 > 153.18006 |************************ 0.033 > 165.94506 | 0.000 > 178.71007 |************************************************ 0.067 > 191.47507 |************ 0.017 > 204.24008 | 0.000 > 217.00508 | 0.000 > 229.77009 |************ 0.017 > 242.53509 |************************************ 0.050 > 255.30010 |************ 0.017 > 268.06510 | 0.000 > 280.83011 |************************************ 0.050 > 293.59511 | 0.000 > 306.36012 |************ 0.017 > 319.12512 |************ 0.017 > 331.89013 | 0.000 > 344.65513 | 0.000 > 357.42014 |************ 0.017 > 370.18514 |************************ 0.033 > 382.95015 |************************ 0.033 > 395.71515 |************************ 0.033 > 408.48016 |************ 0.017 > 421.24516 | 0.000 > 434.01017 |************************ 0.033 > 446.77517 |************ 0.017 > 459.54018 | 0.000 > 472.30518 | 0.000 > 485.07019 |************ 0.017 > 497.83519 |************ 0.017 > 510.60020 | 0.000 > 523.36520 |************ 0.017 > 536.13021 |************ 0.017 > 548.89521 |************ 0.017 > 561.66022 | 0.000 > 574.42522 |************************************ 0.050 > 587.19023 |************************ 0.033 > 599.95523 |************ 0.017 > 612.72023 | 0.000 > 625.48524 | 0.000 > 638.25024 | 0.000 > 651.01525 |************************ 0.033 > 663.78025 | 0.000 > 676.54526 |************************ 0.033 > 689.31026 | 0.000 > 702.07527 | 0.000 > 714.84027 | 0.000 > 727.60528 | 0.000 > 740.37028 | 0.000 > 753.13529 | 0.000 > 765.90029 | 0.000 > 778.66530 | 0.000 > 791.43030 |************************************ 0.050 > 804.19531 |************ 0.017 1169c1195 < Time to end of optimisation = 0.7916 seconds --- > Time to end of optimisation = 1.6719 seconds 1208c1234 < Cycle: 0 Energy: -655.435180 Gnorm: 0.749131 CPU: 0.799 --- > Cycle: 0 Energy: -655.435180 Gnorm: 0.749131 CPU: 1.684 1210,1216c1236,1242 < Cycle: 1 Energy: -656.612352 Gnorm: 0.085940 CPU: 0.810 < Cycle: 2 Energy: -656.673124 Gnorm: 0.051023 CPU: 0.819 < Cycle: 3 Energy: -656.724075 Gnorm: 0.040804 CPU: 0.829 < Cycle: 4 Energy: -656.737759 Gnorm: 0.016674 CPU: 0.837 < Cycle: 5 Energy: -656.739983 Gnorm: 0.010571 CPU: 0.846 < Cycle: 6 Energy: -656.740230 Gnorm: 0.001698 CPU: 0.854 < Cycle: 7 Energy: -656.740249 Gnorm: 0.000956 CPU: 0.862 --- > Cycle: 1 Energy: -656.612352 Gnorm: 0.085940 CPU: 1.701 > Cycle: 2 Energy: -656.673124 Gnorm: 0.051023 CPU: 1.716 > Cycle: 3 Energy: -656.724075 Gnorm: 0.040804 CPU: 1.731 > Cycle: 4 Energy: -656.737759 Gnorm: 0.016674 CPU: 1.743 > Cycle: 5 Energy: -656.739983 Gnorm: 0.010571 CPU: 1.755 > Cycle: 6 Energy: -656.740230 Gnorm: 0.001698 CPU: 1.767 > Cycle: 7 Energy: -656.740249 Gnorm: 0.000956 CPU: 1.779 1287,1288c1313,1314 < 3 Sr c -0.000633 0.001917 -0.000000 0.000000 < 4 Sr c -0.000633 -0.001917 0.000000 0.000000 --- > 3 Sr c -0.000633 0.001917 0.000000 0.000000 > 4 Sr c -0.000633 -0.001917 -0.000000 0.000000 1300c1326 < 16 O3 c -0.001136 -0.000497 0.000000 0.000000 --- > 16 O3 c -0.001136 -0.000497 -0.000000 0.000000 1311c1337 < 27 O3 s 0.003020 -0.000751 -0.000000 0.000000 --- > 27 O3 s 0.003020 -0.000751 0.000000 0.000000 1327c1353 < 1 Ca x 2.3427 -0.0001 -0.0000 --- > 1 Ca x 2.3427 -0.0001 0.0000 1329c1355 < z 0.0000 0.0000 2.3426 --- > z -0.0000 0.0000 2.3426 1331c1357 < 2 Ca x 2.3427 0.0001 -0.0000 --- > 2 Ca x 2.3427 0.0001 0.0000 1333c1359 < z 0.0000 0.0000 2.3426 --- > z -0.0000 0.0000 2.3426 1335c1361 < 3 Sr x 2.3322 0.0000 0.0000 --- > 3 Sr x 2.3322 0.0000 -0.0000 1337c1363 < z -0.0000 -0.0000 2.3319 --- > z 0.0000 -0.0000 2.3319 1339c1365 < 4 Sr x 2.3322 -0.0000 0.0000 --- > 4 Sr x 2.3322 -0.0000 -0.0000 1341c1367 < z -0.0000 -0.0000 2.3319 --- > z 0.0000 -0.0000 2.3319 1359c1385 < 9 O1 x -1.6698 -0.0001 0.0000 --- > 9 O1 x -1.6698 -0.0001 -0.0000 1361c1387 < z -0.0000 0.0000 -2.6743 --- > z 0.0000 0.0000 -2.6743 1363c1389 < 10 O1 x -1.6698 0.0001 0.0000 --- > 10 O1 x -1.6698 0.0001 -0.0000 1365c1391 < z -0.0000 0.0000 -2.6743 --- > z 0.0000 0.0000 -2.6743 1383c1409 < 15 O3 x -1.6611 -0.0001 -0.0000 --- > 15 O3 x -1.6611 -0.0001 0.0000 1385c1411 < z 0.0000 -0.0000 -2.6739 --- > z -0.0000 -0.0000 -2.6739 1387c1413 < 16 O3 x -1.6611 0.0001 -0.0000 --- > 16 O3 x -1.6611 0.0001 0.0000 1389c1415 < z 0.0000 -0.0000 -2.6739 --- > z -0.0000 -0.0000 -2.6739 1416,1421c1442,1447 < 1 446.1181 89.7609 141.1737 -0.0000 -0.0000 -0.0000 < 2 89.7609 446.1180 141.1737 -0.0000 -0.0000 -0.0000 < 3 141.1737 141.1737 396.7276 -0.0000 -0.0000 0.0000 < 4 -0.0000 -0.0000 -0.0000 177.9580 -0.0000 -0.0000 < 5 -0.0000 -0.0000 -0.0000 -0.0000 177.9580 -0.0000 < 6 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 126.6399 --- > 1 446.1181 89.7609 141.1737 -0.0000 0.0000 -0.0000 > 2 89.7609 446.1180 141.1737 0.0000 0.0000 -0.0000 > 3 141.1737 141.1737 396.7276 0.0000 -0.0000 -0.0000 > 4 -0.0000 0.0000 0.0000 177.9580 -0.0000 0.0000 > 5 0.0000 0.0000 -0.0000 -0.0000 177.9580 -0.0000 > 6 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 126.6399 1431,1433c1457,1459 < 2 -0.000255 0.002551 -0.000817 0.000000 -0.000000 0.000000 < 3 -0.000817 -0.000817 0.003102 -0.000000 0.000000 -0.000000 < 4 0.000000 0.000000 -0.000000 0.005619 0.000000 0.000000 --- > 2 -0.000255 0.002551 -0.000817 -0.000000 -0.000000 0.000000 > 3 -0.000817 -0.000817 0.003102 -0.000000 0.000000 0.000000 > 4 0.000000 -0.000000 -0.000000 0.005619 0.000000 -0.000000 1435c1461 < 6 0.000000 0.000000 -0.000000 0.000000 0.000000 0.007896 --- > 6 0.000000 0.000000 0.000000 -0.000000 0.000000 0.007896 1466,1468c1492,1494 < x -0.04372 -0.00851 -0.00425 0.00000 0.00000 0.00000 < y 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00507 < z 0.00000 0.00000 -0.00000 -0.00000 -0.00492 0.00000 --- > x -0.04372 -0.00851 -0.00425 -0.00000 0.00000 -0.00000 > y 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00507 > z 0.00000 0.00000 -0.00000 0.00000 -0.00492 -0.00000 1477,1479c1503,1505 < x -0.01059 -0.00071 0.00295 0.00000 0.00000 0.00000 < y 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00400 < z 0.00000 0.00000 -0.00000 -0.00000 -0.00276 0.00000 --- > x -0.01059 -0.00071 0.00295 -0.00000 0.00000 -0.00000 > y -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00400 > z 0.00000 0.00000 -0.00000 0.00000 -0.00276 -0.00000 1488c1514 < x 23.94904 -0.00000 -0.00000 --- > x 23.94904 -0.00000 0.00000 1490c1516 < z -0.00000 0.00000 23.66751 --- > z 0.00000 0.00000 23.66751 1716c1742 < 204.68996 | 0.000 --- > 204.68995 | 0.000 1748c1774 < 614.06987 | 0.000 --- > 614.06986 | 0.000 1768c1794 < Time to end of optimisation = 1.0332 seconds --- > Time to end of optimisation = 2.1053 seconds 1807c1833,1835 < Cycle: 0 Energy: -654.365344 Gnorm: 0.734597 CPU: 1.043 --- > Cycle: 0 Energy: -654.365344 Gnorm: 0.734597 CPU: 2.123 > ** Hessian calculated ** > Cycle: 1 Energy: -655.126166 Gnorm: 0.438498 CPU: 2.144 1809,1891c1837,1839 < Cycle: 1 Energy: -654.967219 Gnorm: 0.250195 CPU: 1.054 < Cycle: 2 Energy: -655.086254 Gnorm: 0.152964 CPU: 1.063 < Cycle: 3 Energy: -655.163881 Gnorm: 0.145984 CPU: 1.073 < Cycle: 4 Energy: -655.203766 Gnorm: 0.134744 CPU: 1.082 < Cycle: 5 Energy: -655.282523 Gnorm: 0.132611 CPU: 1.093 < Cycle: 6 Energy: -655.344340 Gnorm: 0.169183 CPU: 1.102 < Cycle: 7 Energy: -655.414489 Gnorm: 0.112438 CPU: 1.112 < Cycle: 8 Energy: -655.462569 Gnorm: 0.109711 CPU: 1.121 < Cycle: 9 Energy: -655.504386 Gnorm: 0.068153 CPU: 1.132 < Cycle: 10 Energy: -655.527882 Gnorm: 0.077148 CPU: 1.142 < ** Hessian calculated ** < Cycle: 11 Energy: -655.564377 Gnorm: 0.066222 CPU: 1.167 < Cycle: 12 Energy: -655.571124 Gnorm: 0.065407 CPU: 1.183 < ** Hessian calculated ** < Cycle: 13 Energy: -655.635163 Gnorm: 0.035346 CPU: 1.206 < Cycle: 14 Energy: -655.655920 Gnorm: 0.020058 CPU: 1.217 < Cycle: 15 Energy: -655.659064 Gnorm: 0.013131 CPU: 1.228 < ** Hessian calculated ** < Cycle: 16 Energy: -655.659234 Gnorm: 0.003389 CPU: 1.245 < Cycle: 17 Energy: -655.659254 Gnorm: 0.002150 CPU: 1.254 < Cycle: 18 Energy: -655.659274 Gnorm: 0.002822 CPU: 1.263 < Cycle: 19 Energy: -655.659291 Gnorm: 0.002014 CPU: 1.273 < Cycle: 20 Energy: -655.659308 Gnorm: 0.002922 CPU: 1.282 < Cycle: 21 Energy: -655.659341 Gnorm: 0.003141 CPU: 1.293 < Cycle: 22 Energy: -655.659367 Gnorm: 0.002124 CPU: 1.302 < Cycle: 23 Energy: -655.659378 Gnorm: 0.002187 CPU: 1.312 < Cycle: 24 Energy: -655.659388 Gnorm: 0.002049 CPU: 1.321 < Cycle: 25 Energy: -655.659398 Gnorm: 0.002289 CPU: 1.330 < ** Hessian calculated ** < Cycle: 26 Energy: -655.659402 Gnorm: 0.001554 CPU: 1.347 < Cycle: 27 Energy: -655.659408 Gnorm: 0.001253 CPU: 1.356 < Cycle: 28 Energy: -655.659416 Gnorm: 0.001385 CPU: 1.365 < Cycle: 29 Energy: -655.659427 Gnorm: 0.002320 CPU: 1.374 < Cycle: 30 Energy: -655.659441 Gnorm: 0.002204 CPU: 1.384 < Cycle: 31 Energy: -655.659452 Gnorm: 0.002081 CPU: 1.393 < Cycle: 32 Energy: -655.659463 Gnorm: 0.001832 CPU: 1.402 < Cycle: 33 Energy: -655.659472 Gnorm: 0.001893 CPU: 1.411 < Cycle: 34 Energy: -655.659479 Gnorm: 0.001622 CPU: 1.420 < Cycle: 35 Energy: -655.659488 Gnorm: 0.002063 CPU: 1.430 < ** Hessian calculated ** < Cycle: 36 Energy: -655.659493 Gnorm: 0.001301 CPU: 1.446 < Cycle: 37 Energy: -655.659499 Gnorm: 0.001546 CPU: 1.455 < Cycle: 38 Energy: -655.659505 Gnorm: 0.001440 CPU: 1.464 < Cycle: 39 Energy: -655.659512 Gnorm: 0.001663 CPU: 1.474 < Cycle: 40 Energy: -655.659520 Gnorm: 0.001546 CPU: 1.483 < Cycle: 41 Energy: -655.659525 Gnorm: 0.001257 CPU: 1.492 < Cycle: 42 Energy: -655.659530 Gnorm: 0.001407 CPU: 1.501 < Cycle: 43 Energy: -655.659533 Gnorm: 0.001021 CPU: 1.511 < Cycle: 44 Energy: -655.659535 Gnorm: 0.000911 CPU: 1.520 < Cycle: 45 Energy: -655.659539 Gnorm: 0.000960 CPU: 1.529 < ** Hessian calculated ** < Cycle: 46 Energy: -655.659540 Gnorm: 0.000978 CPU: 1.545 < Cycle: 47 Energy: -655.659542 Gnorm: 0.000973 CPU: 1.555 < Cycle: 48 Energy: -655.659544 Gnorm: 0.001016 CPU: 1.564 < Cycle: 49 Energy: -655.659547 Gnorm: 0.000944 CPU: 1.573 < Cycle: 50 Energy: -655.659551 Gnorm: 0.000908 CPU: 1.582 < Cycle: 51 Energy: -655.659554 Gnorm: 0.001050 CPU: 1.592 < Cycle: 52 Energy: -655.659557 Gnorm: 0.001046 CPU: 1.601 < Cycle: 53 Energy: -655.659560 Gnorm: 0.000995 CPU: 1.610 < Cycle: 54 Energy: -655.659563 Gnorm: 0.000885 CPU: 1.619 < Cycle: 55 Energy: -655.659566 Gnorm: 0.001227 CPU: 1.628 < ** Hessian calculated ** < Cycle: 56 Energy: -655.659568 Gnorm: 0.000709 CPU: 1.645 < Cycle: 57 Energy: -655.659570 Gnorm: 0.000863 CPU: 1.654 < Cycle: 58 Energy: -655.659572 Gnorm: 0.000653 CPU: 1.663 < Cycle: 59 Energy: -655.659573 Gnorm: 0.000854 CPU: 1.672 < Cycle: 60 Energy: -655.659575 Gnorm: 0.000692 CPU: 1.682 < Cycle: 61 Energy: -655.659576 Gnorm: 0.000674 CPU: 1.691 < Cycle: 62 Energy: -655.659577 Gnorm: 0.000650 CPU: 1.700 < Cycle: 63 Energy: -655.659579 Gnorm: 0.000626 CPU: 1.709 < Cycle: 64 Energy: -655.659579 Gnorm: 0.000532 CPU: 1.719 < Cycle: 65 Energy: -655.659580 Gnorm: 0.000670 CPU: 1.728 < ** Hessian calculated ** < Cycle: 66 Energy: -655.659580 Gnorm: 0.000585 CPU: 1.744 < Cycle: 67 Energy: -655.659581 Gnorm: 0.000519 CPU: 1.753 < Cycle: 68 Energy: -655.659581 Gnorm: 0.000461 CPU: 1.763 < Cycle: 69 Energy: -655.659582 Gnorm: 0.000496 CPU: 1.772 < Cycle: 70 Energy: -655.659583 Gnorm: 0.000578 CPU: 1.781 < Cycle: 71 Energy: -655.659584 Gnorm: 0.000587 CPU: 1.790 < Cycle: 72 Energy: -655.659585 Gnorm: 0.000505 CPU: 1.800 < Cycle: 73 Energy: -655.659585 Gnorm: 0.000526 CPU: 1.809 < Cycle: 74 Energy: -655.659586 Gnorm: 0.000418 CPU: 1.818 < Cycle: 75 Energy: -655.659587 Gnorm: 0.000607 CPU: 1.827 --- > Cycle: 2 Energy: -655.534047 Gnorm: 0.243107 CPU: 2.177 > Cycle: 3 Energy: -655.611814 Gnorm: 0.147806 CPU: 2.196 > Cycle: 4 Energy: -655.621700 Gnorm: 0.162107 CPU: 2.211 1893,1894c1841,1901 < Cycle: 76 Energy: -655.659587 Gnorm: 0.000394 CPU: 1.844 < Cycle: 77 Energy: -655.659588 Gnorm: 0.000425 CPU: 1.853 --- > Cycle: 5 Energy: -655.643208 Gnorm: 0.101776 CPU: 2.242 > Cycle: 6 Energy: -655.650814 Gnorm: 0.073512 CPU: 2.257 > Cycle: 7 Energy: -655.651677 Gnorm: 0.073297 CPU: 2.272 > ** Hessian calculated ** > Cycle: 8 Energy: -655.657681 Gnorm: 0.024662 CPU: 2.302 > Cycle: 9 Energy: -655.658586 Gnorm: 0.011629 CPU: 2.317 > Cycle: 10 Energy: -655.658885 Gnorm: 0.010933 CPU: 2.332 > Cycle: 11 Energy: -655.659191 Gnorm: 0.006473 CPU: 2.346 > Cycle: 12 Energy: -655.659268 Gnorm: 0.004428 CPU: 2.361 > Cycle: 13 Energy: -655.659321 Gnorm: 0.004052 CPU: 2.376 > Cycle: 14 Energy: -655.659382 Gnorm: 0.003461 CPU: 2.391 > Cycle: 15 Energy: -655.659410 Gnorm: 0.003367 CPU: 2.405 > Cycle: 16 Energy: -655.659440 Gnorm: 0.002549 CPU: 2.420 > Cycle: 17 Energy: -655.659451 Gnorm: 0.002441 CPU: 2.435 > ** Hessian calculated ** > Cycle: 18 Energy: -655.659457 Gnorm: 0.001713 CPU: 2.465 > Cycle: 19 Energy: -655.659467 Gnorm: 0.001365 CPU: 2.480 > Cycle: 20 Energy: -655.659474 Gnorm: 0.001599 CPU: 2.495 > Cycle: 21 Energy: -655.659482 Gnorm: 0.001692 CPU: 2.509 > Cycle: 22 Energy: -655.659490 Gnorm: 0.001671 CPU: 2.524 > Cycle: 23 Energy: -655.659496 Gnorm: 0.001427 CPU: 2.539 > Cycle: 24 Energy: -655.659504 Gnorm: 0.001507 CPU: 2.553 > Cycle: 25 Energy: -655.659511 Gnorm: 0.001567 CPU: 2.568 > Cycle: 26 Energy: -655.659517 Gnorm: 0.001434 CPU: 2.583 > Cycle: 27 Energy: -655.659523 Gnorm: 0.001778 CPU: 2.597 > ** Hessian calculated ** > Cycle: 28 Energy: -655.659527 Gnorm: 0.000748 CPU: 2.628 > Cycle: 29 Energy: -655.659529 Gnorm: 0.000991 CPU: 2.643 > Cycle: 30 Energy: -655.659532 Gnorm: 0.001114 CPU: 2.658 > Cycle: 31 Energy: -655.659536 Gnorm: 0.001034 CPU: 2.673 > Cycle: 32 Energy: -655.659541 Gnorm: 0.001141 CPU: 2.688 > Cycle: 33 Energy: -655.659545 Gnorm: 0.000910 CPU: 2.704 > Cycle: 34 Energy: -655.659548 Gnorm: 0.001211 CPU: 2.719 > Cycle: 35 Energy: -655.659552 Gnorm: 0.001006 CPU: 2.734 > Cycle: 36 Energy: -655.659555 Gnorm: 0.001056 CPU: 2.748 > Cycle: 37 Energy: -655.659558 Gnorm: 0.001723 CPU: 2.763 > ** Hessian calculated ** > Cycle: 38 Energy: -655.659560 Gnorm: 0.000839 CPU: 2.793 > Cycle: 39 Energy: -655.659561 Gnorm: 0.000796 CPU: 2.808 > Cycle: 40 Energy: -655.659563 Gnorm: 0.000626 CPU: 2.823 > Cycle: 41 Energy: -655.659564 Gnorm: 0.000829 CPU: 2.837 > Cycle: 42 Energy: -655.659566 Gnorm: 0.000885 CPU: 2.852 > Cycle: 43 Energy: -655.659569 Gnorm: 0.000814 CPU: 2.867 > Cycle: 44 Energy: -655.659571 Gnorm: 0.000789 CPU: 2.881 > Cycle: 45 Energy: -655.659574 Gnorm: 0.000648 CPU: 2.896 > Cycle: 46 Energy: -655.659574 Gnorm: 0.000562 CPU: 2.911 > Cycle: 47 Energy: -655.659576 Gnorm: 0.000597 CPU: 2.926 > ** Hessian calculated ** > Cycle: 48 Energy: -655.659577 Gnorm: 0.000438 CPU: 2.956 > Cycle: 49 Energy: -655.659577 Gnorm: 0.000556 CPU: 2.971 > Cycle: 50 Energy: -655.659578 Gnorm: 0.000643 CPU: 2.985 > Cycle: 51 Energy: -655.659580 Gnorm: 0.000564 CPU: 3.000 > Cycle: 52 Energy: -655.659581 Gnorm: 0.000521 CPU: 3.015 > Cycle: 53 Energy: -655.659582 Gnorm: 0.000611 CPU: 3.030 > Cycle: 54 Energy: -655.659583 Gnorm: 0.000449 CPU: 3.045 > Cycle: 55 Energy: -655.659584 Gnorm: 0.000519 CPU: 3.060 > Cycle: 56 Energy: -655.659584 Gnorm: 0.000524 CPU: 3.076 > Cycle: 57 Energy: -655.659585 Gnorm: 0.000684 CPU: 3.090 > ** Hessian calculated ** > Cycle: 58 Energy: -655.659586 Gnorm: 0.000581 CPU: 3.121 > Cycle: 59 Energy: -655.659586 Gnorm: 0.000404 CPU: 3.136 1900,1901c1907,1908 < Final energy = -655.65958850 eV < Final Gnorm = 0.00036701 --- > Final energy = -655.65958685 eV > Final Gnorm = 0.00036868 1906,1907c1913,1914 < Interatomic potentials = 85.80396668 eV < Monopole - monopole (real) = -155.22483277 eV --- > Interatomic potentials = 85.80394967 eV > Monopole - monopole (real) = -155.22481496 eV 1909,1910c1916,1917 < Monopole - monopole (total)= -737.46651832 eV < Dispersion (real+recip) = -3.99703686 eV --- > Monopole - monopole (total)= -737.46650050 eV > Dispersion (real+recip) = -3.99703601 eV 1912c1919 < Total lattice energy = -655.65958850 eV --- > Total lattice energy = -655.65958685 eV 1914c1921 < Total lattice energy = -63261.1276 kJ/(mole unit cells) --- > Total lattice energy = -63261.1275 kJ/(mole unit cells) 1923,1958c1930,1965 < 1 Ca c 0.985422 0.269438 0.250000 0.000000 < 2 Ca c 0.485420 0.769476 0.749996 0.000000 < 3 Sr c 0.985422 0.269438 0.250000 0.000000 < 4 Sr c 0.485420 0.769476 0.749996 0.000000 < 5 Ca c 0.485477 0.769453 0.249997 0.000000 < 6 Ca c 0.985476 0.269487 0.750004 0.000000 < 7 Sr c 0.485477 0.769453 0.249997 0.000000 < 8 Sr c 0.985476 0.269487 0.750004 0.000000 < 9 Ti c 0.985450 0.769458 0.999995 0.000000 < 10 Ti c 0.485451 0.269461 0.999991 0.000000 < 11 Ti c 0.485451 0.269461 0.499994 0.000000 < 12 Ti c 0.985451 0.769459 0.499990 0.000000 < 13 O1 c 0.985106 0.769496 0.249995 0.000000 < 14 O1 c 0.485108 0.269449 0.749995 0.000000 < 15 O2 c 0.235386 0.019521 0.000145 0.000000 < 16 O2 c 0.735391 0.019405 0.999847 0.000000 < 17 O2 c 0.735380 0.019406 0.500140 0.000000 < 18 O2 c 0.235371 0.019532 0.499843 0.000000 < 19 O3 c 0.985773 0.769439 0.749990 0.000000 < 20 O3 c 0.485771 0.269495 0.249990 0.000000 < 21 O4 c 0.735494 0.519420 0.999844 0.000000 < 22 O4 c 0.235504 0.519519 0.000142 0.000000 < 23 O4 c 0.235514 0.519519 0.499846 0.000000 < 24 O4 c 0.735509 0.519408 0.500143 0.000000 < 25 O1 s 0.985133 0.769491 0.249997 0.000000 < 26 O1 s 0.485133 0.269452 0.749996 0.000000 < 27 O2 s 0.235388 0.019513 0.000135 0.000000 < 28 O2 s 0.735393 0.019413 0.999855 0.000000 < 29 O2 s 0.735379 0.019416 0.500130 0.000000 < 30 O2 s 0.235376 0.019524 0.499850 0.000000 < 31 O3 s 0.985753 0.769442 0.749990 0.000000 < 32 O3 s 0.485752 0.269488 0.249991 0.000000 < 33 O4 s 0.735494 0.519420 0.999852 0.000000 < 34 O4 s 0.235497 0.519520 0.000132 0.000000 < 35 O4 s 0.235510 0.519516 0.499854 0.000000 < 36 O4 s 0.735506 0.519410 0.500134 0.000000 --- > 1 Ca c 0.917786 0.147716 0.250000 0.000000 > 2 Ca c 0.417804 0.647770 0.749985 0.000000 > 3 Sr c 0.917786 0.147716 0.250000 0.000000 > 4 Sr c 0.417804 0.647770 0.749985 0.000000 > 5 Ca c 0.417795 0.647739 0.249977 0.000000 > 6 Ca c 0.917799 0.147766 0.749984 0.000000 > 7 Sr c 0.417795 0.647739 0.249977 0.000000 > 8 Sr c 0.917799 0.147766 0.749984 0.000000 > 9 Ti c 0.917782 0.647745 0.999979 0.000000 > 10 Ti c 0.417782 0.147748 0.999976 0.000000 > 11 Ti c 0.417781 0.147746 0.499979 0.000000 > 12 Ti c 0.917782 0.647748 0.499976 0.000000 > 13 O1 c 0.917475 0.647678 0.249976 0.000000 > 14 O1 c 0.417468 0.147604 0.749976 0.000000 > 15 O2 c 0.167610 0.897922 0.000177 0.000000 > 16 O2 c 0.667639 0.897614 0.999868 0.000000 > 17 O2 c 0.667774 0.897743 0.500084 0.000000 > 18 O2 c 0.167733 0.897795 0.499773 0.000000 > 19 O3 c 0.918084 0.647816 0.749977 0.000000 > 20 O3 c 0.418108 0.147857 0.249978 0.000000 > 21 O4 c 0.667919 0.397619 0.999768 0.000000 > 22 O4 c 0.167957 0.397921 0.000083 0.000000 > 23 O4 c 0.167823 0.397792 0.499867 0.000000 > 24 O4 c 0.667795 0.397744 0.500175 0.000000 > 25 O1 s 0.917493 0.647684 0.249976 0.000000 > 26 O1 s 0.417487 0.147617 0.749973 0.000000 > 27 O2 s 0.167624 0.897910 0.000166 0.000000 > 28 O2 s 0.667645 0.897621 0.999876 0.000000 > 29 O2 s 0.667769 0.897745 0.500076 0.000000 > 30 O2 s 0.167740 0.897793 0.499785 0.000000 > 31 O3 s 0.918063 0.647812 0.749977 0.000000 > 32 O3 s 0.418085 0.147850 0.249978 0.000000 > 33 O4 s 0.667915 0.397630 0.999782 0.000000 > 34 O4 s 0.167942 0.397910 0.000076 0.000000 > 35 O4 s 0.167817 0.397788 0.499874 0.000000 > 36 O4 s 0.667799 0.397746 0.500163 0.000000 1967,1968c1974,1975 < 1 Ca c -0.001257 0.000908 0.000000 0.000000 < 2 Ca c -0.000781 0.002111 0.000517 0.000000 --- > 1 Ca c 0.001223 0.000589 0.000000 0.000000 > 2 Ca c 0.001151 0.000840 0.000625 0.000000 1971,1972c1978,1979 < 5 Ca c 0.000412 0.000973 0.000757 0.000000 < 6 Ca c -0.000610 0.001492 0.005003 0.000000 --- > 5 Ca c 0.001159 0.002257 0.000181 0.000000 > 6 Ca c 0.001341 0.002182 0.000550 0.000000 1975,2002c1982,2009 < 9 Ti c -0.000162 -0.005311 0.005173 0.000000 < 10 Ti c 0.002841 -0.004298 -0.008235 0.000000 < 11 Ti c 0.003829 -0.004006 0.004151 0.000000 < 12 Ti c 0.002936 -0.004563 -0.008088 0.000000 < 13 O1 c -0.008647 0.003282 -0.000959 0.000000 < 14 O1 c -0.005181 -0.003985 0.004084 0.000000 < 15 O2 c 0.001900 0.005182 0.000748 0.000000 < 16 O2 c -0.000565 -0.002245 0.001519 0.000000 < 17 O2 c 0.000095 -0.002078 0.001588 0.000000 < 18 O2 c -0.003158 0.000750 0.002335 0.000000 < 19 O3 c 0.002423 -0.002945 -0.004960 0.000000 < 20 O3 c 0.001446 0.004993 -0.007441 0.000000 < 21 O4 c -0.000557 0.004158 0.003072 0.000000 < 22 O4 c 0.001534 -0.004776 0.001987 0.000000 < 23 O4 c 0.000371 -0.000152 0.001164 0.000000 < 24 O4 c 0.001342 0.003279 0.000294 0.000000 < 25 O1 s -0.001109 0.003607 0.003338 0.000000 < 26 O1 s -0.005776 0.004368 -0.004716 0.000000 < 27 O2 s -0.005042 -0.005938 0.002065 0.000000 < 28 O2 s 0.000590 -0.000576 -0.000074 0.000000 < 29 O2 s -0.001451 0.004685 -0.002428 0.000000 < 30 O2 s -0.002678 0.001791 -0.004047 0.000000 < 31 O3 s 0.006332 -0.000194 0.001427 0.000000 < 32 O3 s 0.006764 0.000186 0.007302 0.000000 < 33 O4 s -0.000307 -0.001673 -0.004081 0.000000 < 34 O4 s 0.001828 0.007832 -0.001579 0.000000 < 35 O4 s 0.003093 -0.002950 -0.000127 0.000000 < 36 O4 s -0.000455 -0.003906 0.001741 0.000000 --- > 9 Ti c -0.001762 -0.008496 0.001736 0.000000 > 10 Ti c -0.001657 -0.004579 -0.007471 0.000000 > 11 Ti c -0.003488 -0.006640 0.003375 0.000000 > 12 Ti c -0.002427 -0.002850 -0.003794 0.000000 > 13 O1 c -0.000825 -0.002619 0.001431 0.000000 > 14 O1 c -0.001157 -0.005593 0.007658 0.000000 > 15 O2 c -0.000159 0.004435 -0.001715 0.000000 > 16 O2 c -0.003204 0.003357 -0.004610 0.000000 > 17 O2 c 0.004935 -0.001784 0.002470 0.000000 > 18 O2 c -0.004831 -0.000227 -0.001186 0.000000 > 19 O3 c 0.002913 -0.000713 -0.000837 0.000000 > 20 O3 c 0.003929 -0.000681 -0.002536 0.000000 > 21 O4 c -0.001683 -0.002458 -0.004683 0.000000 > 22 O4 c 0.005109 -0.000075 -0.000231 0.000000 > 23 O4 c 0.002727 0.001098 -0.002094 0.000000 > 24 O4 c -0.000202 0.002885 0.000548 0.000000 > 25 O1 s -0.002959 0.006742 -0.003917 0.000000 > 26 O1 s -0.003850 -0.003367 -0.009783 0.000000 > 27 O2 s -0.007962 -0.001374 0.008830 0.000000 > 28 O2 s 0.004745 -0.004221 0.002374 0.000000 > 29 O2 s -0.001324 0.003547 0.001534 0.000000 > 30 O2 s -0.000641 0.001060 -0.004446 0.000000 > 31 O3 s 0.000607 -0.001425 0.001773 0.000000 > 32 O3 s 0.003833 0.006790 0.003789 0.000000 > 33 O4 s 0.002582 0.004628 -0.001082 0.000000 > 34 O4 s 0.001240 0.005513 0.005580 0.000000 > 35 O4 s 0.001596 0.001816 -0.002393 0.000000 > 36 O4 s -0.000961 -0.000636 0.003911 0.000000 2004c2011 < Maximum abs 0.008647 0.007832 0.008235 0.000000 --- > Maximum abs 0.007962 0.008496 0.009783 0.000000 2014c2021 < y -0.0001 1.7583 -0.0000 --- > y -0.0001 1.7583 0.0000 2017,2019c2024,2026 < 2 Ca x 1.7583 0.0001 -0.0000 < y 0.0001 1.7583 0.0000 < z -0.0000 0.0000 1.7582 --- > 2 Ca x 1.7583 0.0001 0.0000 > y 0.0001 1.7583 -0.0000 > z 0.0000 -0.0000 1.7582 2025c2032 < 4 Sr x 0.5825 0.0000 -0.0000 --- > 4 Sr x 0.5825 0.0000 0.0000 2027c2034 < z -0.0000 0.0000 0.5824 --- > z 0.0000 0.0000 0.5824 2029,2031c2036,2038 < 5 Ca x 1.7583 0.0001 0.0000 < y 0.0001 1.7583 0.0000 < z 0.0000 0.0000 1.7582 --- > 5 Ca x 1.7583 0.0001 -0.0000 > y 0.0001 1.7583 -0.0000 > z 0.0000 -0.0000 1.7582 2033c2040 < 6 Ca x 1.7583 -0.0001 -0.0000 --- > 6 Ca x 1.7583 -0.0001 0.0000 2035c2042 < z -0.0000 -0.0000 1.7582 --- > z 0.0000 -0.0000 1.7582 2037,2039c2044,2046 < 7 Sr x 0.5825 0.0000 0.0000 < y 0.0000 0.5825 0.0000 < z 0.0000 0.0000 0.5824 --- > 7 Sr x 0.5825 0.0000 -0.0000 > y 0.0000 0.5825 -0.0000 > z -0.0000 -0.0000 0.5824 2043c2050 < z -0.0000 -0.0000 0.5824 --- > z 0.0000 -0.0000 0.5824 2045,2063c2052,2066 < 9 Ti x 3.6792 0.0002 0.0008 < y -0.0003 3.6791 0.0002 < z -0.0014 0.0002 3.6681 < ------------------------------------------------------------------------------- < 10 Ti x 3.6793 -0.0002 -0.0008 < y 0.0003 3.6794 0.0000 < z 0.0014 0.0000 3.6678 < ------------------------------------------------------------------------------- < 11 Ti x 3.6792 0.0000 0.0008 < y 0.0006 3.6791 -0.0000 < z -0.0014 -0.0000 3.6680 < ------------------------------------------------------------------------------- < 12 Ti x 3.6793 -0.0000 -0.0008 < y -0.0006 3.6794 -0.0002 < z 0.0014 -0.0002 3.6677 < ------------------------------------------------------------------------------- < 13 O1 x -1.6656 -0.0001 -0.0000 < y 0.0001 -1.6656 -0.0000 < z -0.0000 -0.0000 -2.6781 --- > 9 Ti x 3.6792 0.0006 0.0011 > y -0.0008 3.6791 0.0005 > z -0.0010 -0.0002 3.6679 > ------------------------------------------------------------------------------- > 10 Ti x 3.6793 -0.0006 -0.0010 > y 0.0009 3.6794 -0.0002 > z 0.0011 0.0004 3.6681 > ------------------------------------------------------------------------------- > 11 Ti x 3.6793 0.0000 0.0010 > y 0.0002 3.6792 0.0002 > z -0.0011 -0.0005 3.6678 > ------------------------------------------------------------------------------- > 12 Ti x 3.6791 -0.0000 -0.0011 > y -0.0002 3.6792 -0.0004 > z 0.0010 0.0002 3.6680 2065,2066c2068,2069 < 14 O1 x -1.6656 0.0001 0.0000 < y -0.0001 -1.6657 0.0000 --- > 13 O1 x -1.6657 -0.0001 0.0000 > y 0.0001 -1.6657 0.0000 2069,2070c2072,2077 < 15 O2 x -2.1772 -0.5107 0.0000 < y -0.5107 -2.1772 0.0000 --- > 14 O1 x -1.6657 0.0001 -0.0000 > y -0.0001 -1.6657 0.0000 > z -0.0000 -0.0000 -2.6782 > ------------------------------------------------------------------------------- > 15 O2 x -2.1772 -0.5108 -0.0000 > y -0.5107 -2.1772 -0.0000 2074,2075c2081,2082 < y 0.5107 -2.1772 0.0000 < z -0.0000 0.0000 -1.6651 --- > y 0.5107 -2.1772 -0.0000 > z -0.0000 0.0000 -1.6652 2077,2078c2084,2085 < 17 O2 x -2.1772 0.5107 0.0000 < y 0.5107 -2.1772 0.0000 --- > 17 O2 x -2.1771 0.5107 0.0000 > y 0.5107 -2.1771 0.0000 2082,2083c2089,2090 < y -0.5107 -2.1772 0.0000 < z -0.0000 -0.0000 -1.6651 --- > y -0.5107 -2.1771 0.0000 > z -0.0001 -0.0000 -1.6651 2086,2087c2093,2094 < y 0.0001 -1.6657 -0.0000 < z 0.0000 0.0000 -2.6784 --- > y 0.0001 -1.6657 0.0000 > z -0.0000 0.0000 -2.6783 2090,2091c2097,2098 < y -0.0001 -1.6657 0.0000 < z -0.0000 -0.0000 -2.6784 --- > y -0.0001 -1.6657 -0.0000 > z 0.0000 0.0000 -2.6783 2093c2100 < 21 O4 x -2.1771 -0.5107 -0.0000 --- > 21 O4 x -2.1772 -0.5107 -0.0000 2095c2102 < z 0.0000 0.0000 -1.6651 --- > z 0.0001 0.0000 -1.6651 2107c2114 < z -0.0000 -0.0000 -1.6651 --- > z -0.0001 -0.0001 -1.6651 2118,2123c2125,2130 < 1 445.5094 90.1818 142.0107 0.0000 0.0000 -0.0000 < 2 90.1818 445.5099 142.0115 0.0000 0.0000 0.0000 < 3 142.0107 142.0115 395.6800 -0.0000 0.0000 -0.0000 < 4 0.0000 0.0000 -0.0000 177.4336 -0.0000 0.0000 < 5 0.0000 0.0000 0.0000 -0.0000 177.4337 -0.0000 < 6 -0.0000 0.0000 -0.0000 0.0000 -0.0000 125.6980 --- > 1 445.5086 90.1814 142.0107 -0.0002 0.0000 -0.0004 > 2 90.1814 445.5093 142.0113 -0.0001 0.0001 -0.0004 > 3 142.0107 142.0113 395.6801 -0.0001 0.0000 -0.0003 > 4 -0.0002 -0.0001 -0.0001 177.4337 -0.0002 -0.0000 > 5 0.0000 0.0001 0.0000 -0.0002 177.4337 0.0000 > 6 -0.0004 -0.0004 -0.0003 -0.0000 0.0000 125.6978 2132,2133c2139,2140 < 1 0.002560 -0.000254 -0.000827 -0.000000 0.000000 0.000000 < 2 -0.000254 0.002560 -0.000827 -0.000000 0.000000 -0.000000 --- > 1 0.002560 -0.000254 -0.000827 0.000000 -0.000000 0.000000 > 2 -0.000254 0.002560 -0.000827 0.000000 -0.000000 0.000000 2135,2137c2142,2144 < 4 -0.000000 -0.000000 0.000000 0.005636 0.000000 -0.000000 < 5 0.000000 0.000000 -0.000000 0.000000 0.005636 0.000000 < 6 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.007956 --- > 4 0.000000 0.000000 0.000000 0.005636 0.000000 0.000000 > 5 -0.000000 -0.000000 -0.000000 0.000000 0.005636 -0.000000 > 6 0.000000 0.000000 0.000000 0.000000 -0.000000 0.007956 2145,2146c2152,2153 < Bulk Modulus (GPa) = 226.12186 226.12303 226.12245 < Shear Modulus (GPa) = 152.61999 156.94607 154.78303 --- > Bulk Modulus (GPa) = 226.12158 226.12276 226.12217 > Shear Modulus (GPa) = 152.61992 156.94602 154.78297 2148,2149c2155,2156 < Velocity S-wave (km/s) = 5.99545 6.07982 6.03778 < Velocity P-wave (km/s) = 10.05902 10.12633 10.09273 --- > Velocity S-wave (km/s) = 5.99544 6.07982 6.03778 > Velocity P-wave (km/s) = 10.05901 10.12633 10.09273 2151c2158 < Compressibility (1/GPa) = 0.00442239 --- > Compressibility (1/GPa) = 0.00442240 2155c2162 < Youngs Moduli (GPa) = 390.64389 390.64391 320.38612 --- > Youngs Moduli (GPa) = 390.64323 390.64347 320.38620 2168,2170c2175,2177 < x 0.01436 0.00861 0.00004 0.00001 0.00558 -0.00858 < y -0.00698 -0.00723 0.00128 0.00558 0.00001 0.01155 < z 0.00731 0.00730 0.00357 -0.00023 0.00292 0.00002 --- > x 0.01901 0.00054 0.01152 -0.00024 0.01026 -0.01735 > y -0.01227 -0.01484 -0.00849 0.01026 -0.00024 -0.00042 > z 0.01017 0.01017 0.01967 -0.00742 0.00980 -0.00047 2179,2181c2186,2188 < x 0.00345 0.00184 -0.00189 0.00001 0.00315 -0.00683 < y -0.00171 -0.00178 0.00157 0.00315 0.00001 0.00919 < z 0.00139 0.00139 -0.00009 -0.00013 0.00165 0.00002 --- > x 0.00390 -0.00130 0.00198 -0.00014 0.00578 -0.01380 > y -0.00206 -0.00278 -0.00041 0.00578 -0.00013 -0.00033 > z 0.00072 0.00072 0.00446 -0.00418 0.00553 -0.00037 2190,2192c2197,2199 < x 24.38009 0.00002 -0.00001 < y 0.00002 24.38132 0.00002 < z -0.00001 0.00002 24.10586 --- > x 24.38028 0.00017 0.00005 > y 0.00017 24.38112 -0.00025 > z 0.00005 -0.00025 24.10553 2200,2202c2207,2209 < x 2.52860 0.00000 -0.00000 < y 0.00000 2.52860 0.00000 < z -0.00000 0.00000 2.52652 --- > x 2.52860 0.00000 0.00000 > y 0.00000 2.52860 -0.00000 > z 0.00000 -0.00000 2.52652 2208c2215 < 1 = 4.90977 2 = 4.93762 3 = 4.93774 --- > 1 = 4.90974 2 = 4.93764 3 = 4.93773 2230,2231c2237,2238 < Cartesian position = 5.39025710 1.47382519 1.93250000 Ang < Fractional position = 0.98542177 0.26943788 0.25000000 --- > Cartesian position = 5.02028786 0.80800510 1.93250000 Ang > Fractional position = 0.91778572 0.14771574 0.25000000 2237,2238c2244,2245 < Cartesian position = 2.65524996 4.20903595 5.79746898 Ang < Fractional position = 0.48542047 0.76947641 0.74999599 --- > Cartesian position = 2.28538663 3.54330351 5.79738641 Ang > Fractional position = 0.41780377 0.64777029 0.74998531 2244,2245c2251,2252 < Cartesian position = 2.65556051 4.20890613 1.93247474 Ang < Fractional position = 0.48547724 0.76945268 0.24999673 --- > Cartesian position = 2.28533621 3.54313052 1.93231930 Ang > Fractional position = 0.41779455 0.64773867 0.24997662 2251,2252c2258,2259 < Cartesian position = 5.39055144 1.47409397 5.79753419 Ang < Fractional position = 0.98547558 0.26948702 0.75000442 --- > Cartesian position = 5.02035841 0.80827827 5.79737681 Ang > Fractional position = 0.91779861 0.14776568 0.74998406 2258,2259c2265,2266 < Cartesian position = 5.39041193 4.20893718 7.72996021 Ang < Fractional position = 0.98545008 0.76945835 0.99999485 --- > Cartesian position = 5.02026646 3.54316778 7.72983932 Ang > Fractional position = 0.91778180 0.64774548 0.99997921 2265,2266c2272,2273 < Cartesian position = 2.65541962 1.47394986 7.72992799 Ang < Fractional position = 0.48545148 0.26946067 0.99999068 --- > Cartesian position = 2.28526760 0.80818195 7.72981808 Ang > Fractional position = 0.41778201 0.14774807 0.99997647 2272,2273c2279,2280 < Cartesian position = 2.65541946 1.47394997 3.86495190 Ang < Fractional position = 0.48545145 0.26946069 0.49999378 --- > Cartesian position = 2.28526199 0.80817151 3.86483710 Ang > Fractional position = 0.41778099 0.14774616 0.49997893 2279,2280c2286,2287 < Cartesian position = 5.39041908 4.20893886 3.86492119 Ang < Fractional position = 0.98545139 0.76945866 0.49998981 --- > Cartesian position = 5.02026491 3.54318416 3.86481830 Ang > Fractional position = 0.91778152 0.64774848 0.49997649 2286,2287c2293,2294 < Cartesian position = 5.38853162 4.20914496 1.93246470 Ang < Fractional position = 0.98510633 0.76949634 0.24999543 --- > Cartesian position = 5.01858775 3.54279855 1.93231781 Ang > Fractional position = 0.91747491 0.64767798 0.24997643 2293,2294c2300,2301 < Cartesian position = 2.65354328 1.47388823 5.79746492 Ang < Fractional position = 0.48510846 0.26944940 0.74999546 --- > Cartesian position = 2.28354903 0.80739224 5.79731737 Ang > Fractional position = 0.41746783 0.14760370 0.74997637 2300,2301c2307,2308 < Cartesian position = 1.28756033 0.10677909 0.00112094 Ang < Fractional position = 0.23538580 0.01952086 0.00014501 --- > Cartesian position = 0.91682851 4.91163285 0.00136955 Ang > Fractional position = 0.16761033 0.89792191 0.00017717 2307,2308c2314,2315 < Cartesian position = 4.02258741 0.10614772 7.72881654 Ang < Fractional position = 0.73539075 0.01940543 0.99984690 --- > Cartesian position = 3.65198643 4.90994690 7.72898345 Ang > Fractional position = 0.66763920 0.89761369 0.99986849 2314,2315c2321,2322 < Cartesian position = 4.02253044 0.10615258 3.86607971 Ang < Fractional position = 0.73538034 0.01940632 0.50013968 --- > Cartesian position = 3.65272345 4.91065625 3.86564826 Ang > Fractional position = 0.66777394 0.89774337 0.50008386 2321,2322c2328,2329 < Cartesian position = 1.28747791 0.10684069 3.86378397 Ang < Fractional position = 0.23537073 0.01953212 0.49984269 --- > Cartesian position = 0.91750013 4.91093833 3.86324330 Ang > Fractional position = 0.16773311 0.89779494 0.49977274 2328,2329c2335,2336 < Cartesian position = 5.39217866 4.20883376 5.79742024 Ang < Fractional position = 0.98577306 0.76943944 0.74998968 --- > Cartesian position = 5.02191899 3.54355187 5.79732258 Ang > Fractional position = 0.91808391 0.64781570 0.74997705 2335,2336c2342,2343 < Cartesian position = 2.65716933 1.47413550 1.93242232 Ang < Fractional position = 0.48577136 0.26949461 0.24998995 --- > Cartesian position = 2.28704987 0.80877933 1.93232718 Ang > Fractional position = 0.41810784 0.14785728 0.24997764 2342,2343c2349,2350 < Cartesian position = 4.02315398 2.84122731 7.72879622 Ang < Fractional position = 0.73549433 0.51941998 0.99984427 --- > Cartesian position = 3.65351868 2.17497415 7.72820764 Ang > Fractional position = 0.66791932 0.39761867 0.99976813 2349,2350c2356,2357 < Cartesian position = 1.28820431 2.84176800 0.00109965 Ang < Fractional position = 0.23550353 0.51951883 0.00014226 --- > Cartesian position = 0.91872428 2.17663049 0.00064255 Ang > Fractional position = 0.16795691 0.39792148 0.00008312 2356,2357c2363,2364 < Cartesian position = 1.28826072 2.84176935 3.86381110 Ang < Fractional position = 0.23551384 0.51951908 0.49984620 --- > Cartesian position = 0.91799430 2.17592339 3.86397246 Ang > Fractional position = 0.16782345 0.39779221 0.49986707 2363,2364c2370,2371 < Cartesian position = 4.02323244 2.84115906 3.86610892 Ang < Fractional position = 0.73550867 0.51940751 0.50014346 --- > Cartesian position = 3.65284106 2.17566182 3.86635127 Ang > Fractional position = 0.66779544 0.39774439 0.50017481 2384c2391 < 0.305018E+01 to 0.245509E+02 THz --- > 0.305019E+01 to 0.245509E+02 THz 2407,2465c2414,2472 < 63.97899 | 0.000 < 76.77479 | 0.000 < 89.57059 |********** 0.017 < 102.36639 |******************** 0.033 < 115.16219 |************************************************************ 0.100 < 127.95799 |********** 0.017 < 140.75379 |********** 0.017 < 153.54959 |****************************** 0.050 < 166.34539 |********** 0.017 < 179.14119 |**************************************** 0.067 < 191.93698 |********** 0.017 < 204.73278 | 0.000 < 217.52858 |********** 0.017 < 230.32438 | 0.000 < 243.12018 |****************************** 0.050 < 255.91598 |********** 0.017 < 268.71178 | 0.000 < 281.50758 |****************************** 0.050 < 294.30338 | 0.000 < 307.09917 |********** 0.017 < 319.89497 |********** 0.017 < 332.69077 | 0.000 < 345.48657 | 0.000 < 358.28237 |********** 0.017 < 371.07817 |******************** 0.033 < 383.87397 |******************** 0.033 < 396.66977 |******************** 0.033 < 409.46557 |********** 0.017 < 422.26137 | 0.000 < 435.05716 |******************** 0.033 < 447.85296 |********** 0.017 < 460.64876 | 0.000 < 473.44456 | 0.000 < 486.24036 |********** 0.017 < 499.03616 |********** 0.017 < 511.83196 | 0.000 < 524.62776 |********** 0.017 < 537.42356 | 0.000 < 550.21936 |******************** 0.033 < 563.01515 | 0.000 < 575.81095 |****************************** 0.050 < 588.60675 |******************** 0.033 < 601.40255 |********** 0.017 < 614.19835 | 0.000 < 626.99415 | 0.000 < 639.78995 | 0.000 < 652.58575 |******************** 0.033 < 665.38155 | 0.000 < 678.17734 |******************** 0.033 < 690.97314 | 0.000 < 703.76894 | 0.000 < 716.56474 | 0.000 < 729.36054 | 0.000 < 742.15634 | 0.000 < 754.95214 | 0.000 < 767.74794 | 0.000 < 780.54374 | 0.000 < 793.33954 |****************************** 0.050 < 806.13533 |********** 0.017 --- > 63.97900 | 0.000 > 76.77480 | 0.000 > 89.57060 |********** 0.017 > 102.36640 |******************** 0.033 > 115.16220 |************************************************************ 0.100 > 127.95800 |********** 0.017 > 140.75380 |********** 0.017 > 153.54960 |****************************** 0.050 > 166.34540 |********** 0.017 > 179.14120 |**************************************** 0.067 > 191.93700 |********** 0.017 > 204.73280 | 0.000 > 217.52860 |********** 0.017 > 230.32440 | 0.000 > 243.12020 |****************************** 0.050 > 255.91600 |********** 0.017 > 268.71180 | 0.000 > 281.50760 |****************************** 0.050 > 294.30340 | 0.000 > 307.09920 |********** 0.017 > 319.89500 |********** 0.017 > 332.69080 | 0.000 > 345.48660 | 0.000 > 358.28240 |********** 0.017 > 371.07820 |******************** 0.033 > 383.87400 |******************** 0.033 > 396.66980 |******************** 0.033 > 409.46560 |********** 0.017 > 422.26140 | 0.000 > 435.05720 |******************** 0.033 > 447.85300 |********** 0.017 > 460.64880 | 0.000 > 473.44460 | 0.000 > 486.24040 |********** 0.017 > 499.03620 |********** 0.017 > 511.83200 | 0.000 > 524.62780 |********** 0.017 > 537.42360 | 0.000 > 550.21940 |******************** 0.033 > 563.01520 | 0.000 > 575.81100 |****************************** 0.050 > 588.60680 |******************** 0.033 > 601.40260 |********** 0.017 > 614.19840 | 0.000 > 626.99420 | 0.000 > 639.79000 | 0.000 > 652.58580 |******************** 0.033 > 665.38160 | 0.000 > 678.17740 |******************** 0.033 > 690.97320 | 0.000 > 703.76900 | 0.000 > 716.56480 | 0.000 > 729.36060 | 0.000 > 742.15640 | 0.000 > 754.95220 | 0.000 > 767.74800 | 0.000 > 780.54380 | 0.000 > 793.33960 |****************************** 0.050 > 806.13540 |********** 0.017 2470c2477 < Time to end of optimisation = 2.0404 seconds --- > Time to end of optimisation = 3.5123 seconds 2509c2516 < Cycle: 0 Energy: -654.442857 Gnorm: 0.584946 CPU: 2.048 --- > Cycle: 0 Energy: -654.442857 Gnorm: 0.584946 CPU: 3.524 2511,2519c2518,2526 < Cycle: 1 Energy: -655.867008 Gnorm: 0.095161 CPU: 2.057 < Cycle: 2 Energy: -655.970160 Gnorm: 0.057104 CPU: 2.065 < Cycle: 3 Energy: -656.004880 Gnorm: 0.047127 CPU: 2.073 < Cycle: 4 Energy: -656.024517 Gnorm: 0.028238 CPU: 2.080 < Cycle: 5 Energy: -656.030016 Gnorm: 0.014746 CPU: 2.088 < Cycle: 6 Energy: -656.030638 Gnorm: 0.003796 CPU: 2.095 < Cycle: 7 Energy: -656.030698 Gnorm: 0.001712 CPU: 2.103 < Cycle: 8 Energy: -656.030746 Gnorm: 0.001298 CPU: 2.112 < Cycle: 9 Energy: -656.030773 Gnorm: 0.000885 CPU: 2.120 --- > Cycle: 1 Energy: -655.867008 Gnorm: 0.095161 CPU: 3.540 > Cycle: 2 Energy: -655.970160 Gnorm: 0.057104 CPU: 3.552 > Cycle: 3 Energy: -656.004880 Gnorm: 0.047127 CPU: 3.564 > Cycle: 4 Energy: -656.024517 Gnorm: 0.028238 CPU: 3.577 > Cycle: 5 Energy: -656.030016 Gnorm: 0.014746 CPU: 3.589 > Cycle: 6 Energy: -656.030638 Gnorm: 0.003796 CPU: 3.601 > Cycle: 7 Energy: -656.030698 Gnorm: 0.001712 CPU: 3.613 > Cycle: 8 Energy: -656.030746 Gnorm: 0.001298 CPU: 3.628 > Cycle: 9 Energy: -656.030773 Gnorm: 0.000885 CPU: 3.640 2552c2559 < 5 Ti c 0.992989 0.533009 0.000000 0.000000 --- > 5 Ti c 0.992989 0.533009 1.000000 0.000000 2589,2599c2596,2606 < 2 Ca c 0.000143 0.001908 -0.000000 0.000000 < 3 Ca c -0.000143 -0.001908 0.000000 0.000000 < 4 Ca c -0.000143 0.001908 -0.000000 0.000000 < 5 Ti c -0.000000 0.000000 0.000000 0.000000 < 6 Ti c 0.000000 -0.000000 -0.000000 0.000000 < 7 Ti c 0.000000 0.000000 -0.000000 0.000000 < 8 Ti c 0.000000 -0.000000 0.000000 0.000000 < 9 O1 c 0.000938 0.003907 -0.000000 0.000000 < 10 O1 c 0.000938 -0.003907 0.000000 0.000000 < 11 O1 c -0.000938 0.003907 0.000000 0.000000 < 12 O1 c -0.000938 -0.003907 -0.000000 0.000000 --- > 2 Ca c 0.000143 0.001908 0.000000 0.000000 > 3 Ca c -0.000143 -0.001908 -0.000000 0.000000 > 4 Ca c -0.000143 0.001908 0.000000 0.000000 > 5 Ti c 0.000000 -0.000000 -0.000000 0.000000 > 6 Ti c 0.000000 -0.000000 0.000000 0.000000 > 7 Ti c -0.000000 -0.000000 -0.000000 0.000000 > 8 Ti c -0.000000 0.000000 0.000000 0.000000 > 9 O1 c 0.000938 0.003907 0.000000 0.000000 > 10 O1 c 0.000938 -0.003907 -0.000000 0.000000 > 11 O1 c -0.000938 0.003907 -0.000000 0.000000 > 12 O1 c -0.000938 -0.003907 0.000000 0.000000 2611c2618 < 24 O1 s -0.000987 0.007333 0.000000 0.000000 --- > 24 O1 s -0.000987 0.007333 -0.000000 0.000000 2630,2636c2637,2639 < 1 Ca x 2.3363 -0.0000 -0.0000 < y -0.0000 2.3403 -0.0000 < z 0.0000 -0.0000 2.3380 < ------------------------------------------------------------------------------- < 2 Ca x 2.3363 0.0000 -0.0000 < y 0.0000 2.3403 -0.0000 < z 0.0000 -0.0000 2.3380 --- > 1 Ca x 2.3363 -0.0000 0.0000 > y -0.0000 2.3403 0.0000 > z 0.0000 0.0000 2.3380 2638c2641 < 3 Ca x 2.3363 0.0000 -0.0000 --- > 2 Ca x 2.3363 0.0000 0.0000 2640c2643 < z -0.0000 0.0000 2.3380 --- > z 0.0000 0.0000 2.3380 2642,2644c2645,2651 < 4 Ca x 2.3363 -0.0000 -0.0000 < y -0.0000 2.3403 0.0000 < z -0.0000 0.0000 2.3380 --- > 3 Ca x 2.3363 0.0000 0.0000 > y 0.0000 2.3403 -0.0000 > z -0.0000 -0.0000 2.3380 > ------------------------------------------------------------------------------- > 4 Ca x 2.3363 -0.0000 0.0000 > y -0.0000 2.3403 -0.0000 > z -0.0000 -0.0000 2.3380 2663,2664c2670,2671 < y 0.0000 -1.6389 0.0000 < z 0.0000 -0.0000 -2.4879 --- > y 0.0000 -1.6389 -0.0000 > z -0.0000 0.0000 -2.4879 2666a2674,2677 > y -0.0000 -1.6389 -0.0000 > z -0.0000 0.0000 -2.4879 > ------------------------------------------------------------------------------- > 11 O1 x -1.6465 0.0000 -0.0000 2670,2676c2681,2683 < 11 O1 x -1.6465 0.0000 0.0000 < y -0.0000 -1.6389 -0.0000 < z 0.0000 0.0000 -2.4879 < ------------------------------------------------------------------------------- < 12 O1 x -1.6465 -0.0000 0.0000 < y 0.0000 -1.6389 -0.0000 < z 0.0000 0.0000 -2.4879 --- > 12 O1 x -1.6465 -0.0000 -0.0000 > y 0.0000 -1.6389 0.0000 > z 0.0000 -0.0000 -2.4879 2719c2726 < 1 478.0635 117.0871 156.7347 -0.0000 -0.0000 -0.0000 --- > 1 478.0635 117.0871 156.7347 -0.0000 0.0000 0.0000 2721,2724c2728,2731 < 3 156.7347 152.4820 448.1604 -0.0000 -0.0000 -0.0000 < 4 -0.0000 -0.0000 -0.0000 180.5488 -0.0000 -0.0000 < 5 -0.0000 -0.0000 -0.0000 -0.0000 182.6671 0.0000 < 6 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 144.3085 --- > 3 156.7347 152.4820 448.1604 -0.0000 0.0000 0.0000 > 4 -0.0000 -0.0000 -0.0000 180.5488 0.0000 -0.0000 > 5 0.0000 -0.0000 0.0000 0.0000 182.6671 -0.0000 > 6 0.0000 -0.0000 0.0000 -0.0000 -0.0000 144.3085 2733,2738c2740,2745 < 1 0.002416 -0.000356 -0.000724 -0.000000 0.000000 0.000000 < 2 -0.000356 0.002361 -0.000679 0.000000 -0.000000 0.000000 < 3 -0.000724 -0.000679 0.002716 0.000000 0.000000 0.000000 < 4 -0.000000 0.000000 0.000000 0.005539 0.000000 0.000000 < 5 0.000000 -0.000000 0.000000 0.000000 0.005474 -0.000000 < 6 0.000000 0.000000 0.000000 0.000000 -0.000000 0.006930 --- > 1 0.002416 -0.000356 -0.000724 -0.000000 -0.000000 -0.000000 > 2 -0.000356 0.002361 -0.000679 0.000000 0.000000 0.000000 > 3 -0.000724 -0.000679 0.002716 0.000000 -0.000000 -0.000000 > 4 -0.000000 0.000000 0.000000 0.005539 -0.000000 0.000000 > 5 -0.000000 0.000000 -0.000000 -0.000000 0.005474 0.000000 > 6 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.006930 2769,2771c2776,2778 < x -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 < y -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 < z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 --- > x -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 > y -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 > z 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 2780,2782c2787,2789 < x -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 < y -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 < z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 --- > x 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 > y -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 > z -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 2791,2793c2798,2800 < x 16.81757 -0.00000 -0.00000 < y -0.00000 19.33869 -0.00000 < z -0.00000 -0.00000 17.68007 --- > x 16.81756 0.00000 0.00000 > y 0.00000 19.33869 -0.00000 > z 0.00000 -0.00000 17.68007 2801,2803c2808,2810 < x 2.54568 -0.00000 -0.00000 < y -0.00000 2.54691 -0.00000 < z -0.00000 -0.00000 2.54176 --- > x 2.54567 0.00000 0.00000 > y 0.00000 2.54691 -0.00000 > z 0.00000 -0.00000 2.54176 2859,2860c2866,2867 < Cartesian position = 5.34078943 2.90058412 0.00000000 Ang < Fractional position = 0.99298864 0.53300945 0.00000000 --- > Cartesian position = 5.34078943 2.90058412 7.64000000 Ang > Fractional position = 0.99298864 0.53300945 1.00000000 3007,3008c3014,3015 < 53.17549 | 0.000 < 66.46936 | 0.000 --- > 53.17550 | 0.000 > 66.46937 | 0.000 3010,3011c3017,3018 < 93.05711 | 0.000 < 106.35098 |************ 0.017 --- > 93.05712 | 0.000 > 106.35099 |************ 0.017 3013,3066c3020,3073 < 132.93873 |************************ 0.033 < 146.23260 |************************************************************ 0.083 < 159.52647 |************************ 0.033 < 172.82035 |************************************************************ 0.083 < 186.11422 |************ 0.017 < 199.40809 |************************************ 0.050 < 212.70197 | 0.000 < 225.99584 |************ 0.017 < 239.28971 | 0.000 < 252.58358 |************************************ 0.050 < 265.87746 | 0.000 < 279.17133 |************************ 0.033 < 292.46520 |************************ 0.033 < 305.75908 |************ 0.017 < 319.05295 |************ 0.017 < 332.34682 | 0.000 < 345.64069 | 0.000 < 358.93457 |************ 0.017 < 372.22844 |************ 0.017 < 385.52231 |************ 0.017 < 398.81619 |************************************************ 0.067 < 412.11006 |************ 0.017 < 425.40393 | 0.000 < 438.69780 |************ 0.017 < 451.99168 |************************ 0.033 < 465.28555 | 0.000 < 478.57942 | 0.000 < 491.87330 | 0.000 < 505.16717 |************ 0.017 < 518.46104 |************ 0.017 < 531.75491 | 0.000 < 545.04879 | 0.000 < 558.34266 |************************ 0.033 < 571.63653 | 0.000 < 584.93041 | 0.000 < 598.22428 |************************************ 0.050 < 611.51815 |************ 0.017 < 624.81202 | 0.000 < 638.10590 |************ 0.017 < 651.39977 |************************ 0.033 < 664.69364 | 0.000 < 677.98752 | 0.000 < 691.28139 | 0.000 < 704.57526 |************************ 0.033 < 717.86914 | 0.000 < 731.16301 |************************ 0.033 < 744.45688 | 0.000 < 757.75075 | 0.000 < 771.04463 | 0.000 < 784.33850 | 0.000 < 797.63237 | 0.000 < 810.92625 |************ 0.017 < 824.22012 |************************ 0.033 < 837.51399 |************ 0.017 --- > 132.93874 |************************ 0.033 > 146.23261 |************************************************************ 0.083 > 159.52649 |************************ 0.033 > 172.82036 |************************************************************ 0.083 > 186.11423 |************ 0.017 > 199.40811 |************************************ 0.050 > 212.70198 | 0.000 > 225.99585 |************ 0.017 > 239.28973 | 0.000 > 252.58360 |************************************ 0.050 > 265.87748 | 0.000 > 279.17135 |************************ 0.033 > 292.46522 |************************ 0.033 > 305.75910 |************ 0.017 > 319.05297 |************ 0.017 > 332.34684 | 0.000 > 345.64072 | 0.000 > 358.93459 |************ 0.017 > 372.22847 |************ 0.017 > 385.52234 |************ 0.017 > 398.81621 |************************************************ 0.067 > 412.11009 |************ 0.017 > 425.40396 | 0.000 > 438.69783 |************ 0.017 > 451.99171 |************************ 0.033 > 465.28558 | 0.000 > 478.57946 | 0.000 > 491.87333 | 0.000 > 505.16720 |************ 0.017 > 518.46108 |************ 0.017 > 531.75495 | 0.000 > 545.04883 | 0.000 > 558.34270 |************************ 0.033 > 571.63657 | 0.000 > 584.93045 | 0.000 > 598.22432 |************************************ 0.050 > 611.51819 |************ 0.017 > 624.81207 | 0.000 > 638.10594 |************ 0.017 > 651.39982 |************************ 0.033 > 664.69369 | 0.000 > 677.98756 | 0.000 > 691.28144 | 0.000 > 704.57531 |************************ 0.033 > 717.86918 | 0.000 > 731.16306 |************************ 0.033 > 744.45693 | 0.000 > 757.75081 | 0.000 > 771.04468 | 0.000 > 784.33855 | 0.000 > 797.63243 | 0.000 > 810.92630 |************ 0.017 > 824.22017 |************************ 0.033 > 837.51405 |************ 0.017 3071c3078 < Time to end of optimisation = 2.2857 seconds --- > Time to end of optimisation = 3.9725 seconds 3082,3084c3089,3091 < Calculation of reciprocal space energy and derivatives 0.4609 < Calculation of real space energy and derivatives 1.4469 < Calculation of phonons 0.6376 --- > Calculation of reciprocal space energy and derivatives 1.1689 > Calculation of real space energy and derivatives 2.1040 > Calculation of phonons 1.2528 3086,3087c3093,3095 < Calculation of matrix inversion 0.0054 < Symmetry generation of equivalent positions 0.0029 --- > Calculation of matrix inversion 0.0116 > Symmetry generation of equivalent positions 0.0009 > Global summation overhead 0.0008 3089c3097 < Total CPU time 2.2858 --- > Total CPU time 3.9725 3093c3101 < Job Finished at 15:30.13 21st December 2016 --- > Job Finished at 11:00.38 8th October 2013 example47.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 19c19 < Job Started at 15:30.13 21st December 2016 --- > Job Started at 13:19.19 8th October 2013 23c23 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 155c155 < Cycle: 0 Energy: 0.933893 Gnorm: 1.493811 CPU: 0.007 --- > Cycle: 0 Energy: 0.933893 Gnorm: 1.493811 CPU: 0.003 157c157 < Cycle: 1 Energy: 0.087172 Gnorm: 0.203745 CPU: 0.008 --- > Cycle: 1 Energy: 0.087172 Gnorm: 0.203745 CPU: 0.003 159,161c159,161 < Cycle: 2 Energy: 0.000838 Gnorm: 0.046177 CPU: 0.008 < Cycle: 3 Energy: 0.000106 Gnorm: 0.015835 CPU: 0.008 < Cycle: 4 Energy: 0.000008 Gnorm: 0.004078 CPU: 0.008 --- > Cycle: 2 Energy: 0.000838 Gnorm: 0.046177 CPU: 0.003 > Cycle: 3 Energy: 0.000106 Gnorm: 0.015835 CPU: 0.003 > Cycle: 4 Energy: 0.000008 Gnorm: 0.004078 CPU: 0.003 235,243c235,243 < 1 x 0.041742 0.285014 0.200298 0.679986 0.565076 0.113616 < 1 y -0.093899 0.374313 0.128459 -0.625649 0.572662 -0.135392 < 1 z -0.028861 0.181837 -0.961588 0.097773 0.129816 -0.034473 < 2 x -0.126238 -0.128584 -0.017693 0.035418 0.175113 0.508116 < 2 y 0.084728 0.580630 0.005019 -0.045461 -0.085774 -0.186742 < 2 z 0.030641 -0.566770 -0.057502 0.053053 0.437651 -0.604280 < 3 x 0.070973 -0.044388 -0.000936 0.110246 0.183208 0.208285 < 3 y 0.154503 -0.260991 -0.122653 -0.342345 0.269715 0.515518 < 3 z -0.967288 -0.024720 0.006132 0.033644 0.004941 0.014888 --- > 1 x 0.862855 -0.246926 0.073015 -0.229075 -0.230651 0.034604 > 1 y 0.027160 0.020764 0.898033 0.308122 0.005265 -0.023236 > 1 z 0.105561 0.839151 0.111432 -0.504821 0.059732 0.001853 > 2 x 0.302570 -0.012371 -0.071039 0.067536 0.446686 -0.148479 > 2 y -0.146205 -0.142394 0.382166 -0.379415 -0.173063 0.164384 > 2 z 0.175993 0.417544 -0.121809 0.567008 -0.583887 -0.049048 > 3 x 0.268738 0.001444 -0.035628 0.031083 0.136313 0.055422 > 3 y 0.165328 0.197589 0.060956 0.348721 0.595056 0.130185 > 3 z -0.012207 -0.024639 0.069775 -0.071788 0.011318 -0.962687 273c273 < Time to end of optimisation = 0.0109 seconds --- > Time to end of optimisation = 0.0047 seconds 284c284,286 < Calculation of phonons 0.0017 --- > Calculation of real space energy and derivatives 0.0001 > Calculation of three-body energy and derivatives 0.0001 > Calculation of phonons 0.0007 286d287 < Calculation of matrix inversion 0.0004 288c289 < Total CPU time 0.0109 --- > Total CPU time 0.0047 292c293 < Job Finished at 15:30.13 21st December 2016 --- > Job Finished at 13:19.19 8th October 2013 example48.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 19c19 < Job Started at 15:30.13 21st December 2016 --- > Job Started at 18:02.14 28th July 2013 23c23 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 161c161 < Cycle: 0 Sum sqs: 1553526.600129 Gnorm:1533357.363916 CPU: 0.009 --- > Cycle: 0 Sum sqs: 1553526.600129 Gnorm:1533357.363914 CPU: 0.006 163,182c163,182 < Cycle: 1 Sum sqs: 693524.698609 Gnorm:1245677.928126 CPU: 0.010 < Cycle: 2 Sum sqs: 631626.251843 Gnorm:1805056.601926 CPU: 0.013 < Cycle: 3 Sum sqs: 517330.395170 Gnorm: 712862.016006 CPU: 0.015 < Cycle: 4 Sum sqs: 497749.425280 Gnorm: 777349.399832 CPU: 0.017 < Cycle: 5 Sum sqs: 442957.045786 Gnorm: 826428.171276 CPU: 0.019 < Cycle: 6 Sum sqs: 264252.028652 Gnorm: 473707.838159 CPU: 0.021 < Cycle: 7 Sum sqs: 13924.228979 Gnorm: 123112.829291 CPU: 0.024 < Cycle: 8 Sum sqs: 13573.355357 Gnorm: 54881.221882 CPU: 0.026 < Cycle: 9 Sum sqs: 12960.336368 Gnorm: 27379.639347 CPU: 0.027 < Cycle: 10 Sum sqs: 12826.214971 Gnorm: 75807.905291 CPU: 0.029 < Cycle: 11 Sum sqs: 11295.159550 Gnorm: 65191.509690 CPU: 0.032 < Cycle: 12 Sum sqs: 5843.254112 Gnorm: 103999.688910 CPU: 0.034 < Cycle: 13 Sum sqs: 2605.257541 Gnorm: 71216.289056 CPU: 0.035 < Cycle: 14 Sum sqs: 2382.172498 Gnorm: 62306.950912 CPU: 0.037 < Cycle: 15 Sum sqs: 2014.405660 Gnorm: 21270.641575 CPU: 0.039 < Cycle: 16 Sum sqs: 1081.732003 Gnorm: 50892.246013 CPU: 0.041 < Cycle: 17 Sum sqs: 443.087941 Gnorm: 60426.187493 CPU: 0.042 < Cycle: 18 Sum sqs: 221.838553 Gnorm: 2718.212870 CPU: 0.044 < Cycle: 19 Sum sqs: 64.708789 Gnorm: 21654.477490 CPU: 0.046 < Cycle: 20 Sum sqs: 30.311623 Gnorm: 448.780819 CPU: 0.048 --- > Cycle: 1 Sum sqs: 693528.408914 Gnorm:1245720.929084 CPU: 0.008 > Cycle: 2 Sum sqs: 631630.319644 Gnorm:1805124.167740 CPU: 0.012 > Cycle: 3 Sum sqs: 517335.392388 Gnorm: 712873.611059 CPU: 0.013 > Cycle: 4 Sum sqs: 497766.331507 Gnorm: 777306.760437 CPU: 0.015 > Cycle: 5 Sum sqs: 441962.022136 Gnorm: 828768.695191 CPU: 0.017 > Cycle: 6 Sum sqs: 264315.372833 Gnorm: 449692.768706 CPU: 0.018 > Cycle: 7 Sum sqs: 219663.865866 Gnorm:1286672.215538 CPU: 0.020 > Cycle: 8 Sum sqs: 84890.011804 Gnorm: 463799.399065 CPU: 0.022 > Cycle: 9 Sum sqs: 47946.947470 Gnorm: 667799.274371 CPU: 0.024 > Cycle: 10 Sum sqs: 13837.728496 Gnorm: 45366.600831 CPU: 0.025 > Cycle: 11 Sum sqs: 13667.832575 Gnorm: 40693.181202 CPU: 0.026 > Cycle: 12 Sum sqs: 13553.003313 Gnorm: 90756.215615 CPU: 0.028 > Cycle: 13 Sum sqs: 9861.834972 Gnorm: 25387.972232 CPU: 0.030 > Cycle: 14 Sum sqs: 7475.026831 Gnorm: 151217.836978 CPU: 0.031 > Cycle: 15 Sum sqs: 4376.769477 Gnorm: 47211.256373 CPU: 0.033 > Cycle: 16 Sum sqs: 2275.596913 Gnorm: 71691.689738 CPU: 0.035 > Cycle: 17 Sum sqs: 1892.808911 Gnorm: 32036.885254 CPU: 0.036 > Cycle: 18 Sum sqs: 1190.869931 Gnorm: 19550.170784 CPU: 0.038 > Cycle: 19 Sum sqs: 998.839005 Gnorm: 27971.202218 CPU: 0.039 > Cycle: 20 Sum sqs: 848.931008 Gnorm: 11515.365641 CPU: 0.041 184,197c184,210 < Cycle: 21 Sum sqs: 27.327218 Gnorm: 2317.920360 CPU: 0.050 < Cycle: 22 Sum sqs: 20.198380 Gnorm: 6003.268566 CPU: 0.052 < Cycle: 23 Sum sqs: 12.441588 Gnorm: 9848.118377 CPU: 0.054 < Cycle: 24 Sum sqs: 5.649495 Gnorm: 2069.408947 CPU: 0.055 < Cycle: 25 Sum sqs: 3.092219 Gnorm: 2250.926751 CPU: 0.057 < Cycle: 26 Sum sqs: 2.429857 Gnorm: 2801.545620 CPU: 0.059 < Cycle: 27 Sum sqs: 2.087527 Gnorm: 173.049665 CPU: 0.061 < Cycle: 28 Sum sqs: 2.054199 Gnorm: 181.611816 CPU: 0.062 < Cycle: 29 Sum sqs: 2.018115 Gnorm: 567.643017 CPU: 0.064 < Cycle: 30 Sum sqs: 0.696774 Gnorm: 948.156411 CPU: 0.065 < Cycle: 31 Sum sqs: 0.018906 Gnorm: 611.197222 CPU: 0.067 < Cycle: 32 Sum sqs: 0.000976 Gnorm: 20.303203 CPU: 0.069 < Cycle: 33 Sum sqs: 0.000529 Gnorm: 9.822651 CPU: 0.071 < Cycle: 34 Sum sqs: 0.000516 Gnorm: 0.741804 CPU: 0.072 --- > Cycle: 21 Sum sqs: 808.037790 Gnorm: 2667.758617 CPU: 0.043 > Cycle: 22 Sum sqs: 805.020257 Gnorm: 2766.623259 CPU: 0.044 > Cycle: 23 Sum sqs: 750.209261 Gnorm: 3589.129634 CPU: 0.046 > Cycle: 24 Sum sqs: 697.945068 Gnorm: 12839.942450 CPU: 0.048 > Cycle: 25 Sum sqs: 642.236193 Gnorm: 21963.001126 CPU: 0.049 > Cycle: 26 Sum sqs: 266.787129 Gnorm: 5758.310462 CPU: 0.050 > Cycle: 27 Sum sqs: 173.426744 Gnorm: 15601.556404 CPU: 0.052 > Cycle: 28 Sum sqs: 102.919069 Gnorm: 14566.639462 CPU: 0.053 > Cycle: 29 Sum sqs: 62.710468 Gnorm: 14286.835000 CPU: 0.055 > Cycle: 30 Sum sqs: 43.509041 Gnorm: 4835.803382 CPU: 0.056 > Cycle: 31 Sum sqs: 37.520891 Gnorm: 1842.259733 CPU: 0.057 > Cycle: 32 Sum sqs: 37.307795 Gnorm: 139.580908 CPU: 0.059 > Cycle: 33 Sum sqs: 37.298266 Gnorm: 191.276180 CPU: 0.060 > Cycle: 34 Sum sqs: 37.198287 Gnorm: 273.753613 CPU: 0.061 > Cycle: 35 Sum sqs: 15.319897 Gnorm: 7919.819481 CPU: 0.063 > Cycle: 36 Sum sqs: 2.641533 Gnorm: 3122.219240 CPU: 0.065 > Cycle: 37 Sum sqs: 1.636499 Gnorm: 5104.480548 CPU: 0.066 > Cycle: 38 Sum sqs: 0.624048 Gnorm: 588.298229 CPU: 0.067 > Cycle: 39 Sum sqs: 0.514149 Gnorm: 1018.568659 CPU: 0.068 > Cycle: 40 Sum sqs: 0.041708 Gnorm: 754.089634 CPU: 0.070 > ** Hessian calculated ** > Cycle: 41 Sum sqs: 0.020722 Gnorm: 16.822291 CPU: 0.072 > Cycle: 42 Sum sqs: 0.019994 Gnorm: 16.610371 CPU: 0.073 > Cycle: 43 Sum sqs: 0.019138 Gnorm: 16.776030 CPU: 0.074 > Cycle: 44 Sum sqs: 0.013416 Gnorm: 315.067936 CPU: 0.076 > Cycle: 45 Sum sqs: 0.000522 Gnorm: 0.350568 CPU: 0.077 > Cycle: 46 Sum sqs: 0.000516 Gnorm: 0.015279 CPU: 0.078 205c218 < Final gradient norm = 0.741804 --- > Final gradient norm = 0.015279 213,216c226,229 < 1 5.930000 53.192988 Harmonic k2 < 2 1.012000 0.961131 Harmonic r0 < 3 33.261360 4.130765 Three-body cnst 1 < 4 113.240000 105.676229 Three-body angl 1 --- > 1 5.930000 53.192993 Harmonic k2 > 2 1.012000 0.961133 Harmonic r0 > 3 33.261360 4.130808 Three-body cnst 1 > 4 113.240000 105.676500 Three-body angl 1 225,228c238,241 < 1 -0.003605 Harmonic k2 < 2 0.444261 Harmonic r0 < 3 -0.594045 Three-body cnst 1 < 4 -0.001606 Three-body angl 1 --- > 1 -0.000588 Harmonic k2 > 2 0.009627 Harmonic r0 > 3 -0.011849 Three-body cnst 1 > 4 0.000140 Three-body angl 1 237,239c250,252 < 1 Mode 1609.54000 1609.53967 0.00000 -0.000 < 2 Mode 3871.90000 3871.89991 0.00000 -0.000 < 3 Derivative 0.00000 -0.01269 0.00016 --- > 1 Mode 1609.54000 1609.54012 0.00000 0.000 > 2 Mode 3871.90000 3871.89998 0.00000 -0.000 > 3 Derivative 0.00000 -0.01261 0.00016 241,242c254,255 < 5 Derivative 0.00000 -0.00959 0.00009 < 6 Derivative 0.00000 -0.01291 0.00017 --- > 5 Derivative 0.00000 -0.00955 0.00009 > 6 Derivative 0.00000 -0.01299 0.00017 244c257 < 8 Derivative 0.00000 0.00982 0.00010 --- > 8 Derivative 0.00000 0.00986 0.00010 252,254c265,267 < 1 Mode 0.9796 1609.54000 4559.06217 1609.53967 < 2 Mode 0.9842 3871.90000 1257.59601 3871.89991 < 3 Derivative 0.00000 2.99493 -0.01269 --- > 1 Mode 0.9796 1609.54000 4559.06217 1609.54012 > 2 Mode 0.9842 3871.90000 1257.59601 3871.89998 > 3 Derivative 0.00000 2.99493 -0.01261 256,257c269,270 < 5 Derivative 0.00000 -3.45160 -0.00959 < 6 Derivative 0.00000 -2.99666 -0.01291 --- > 5 Derivative 0.00000 -3.45160 -0.00955 > 6 Derivative 0.00000 -2.99666 -0.01299 259c272 < 8 Derivative 0.00000 -3.45421 0.00982 --- > 8 Derivative 0.00000 -3.45421 0.00986 286c299 < Total time to end of fitting = 0.0732 seconds --- > Total time to end of fitting = 0.0788 seconds 313,316c326,329 < Calculation of real space energy and derivatives 0.0033 < Calculation of three-body energy and derivatives 0.0032 < Calculation of molecules and connectivity 0.0043 < Calculation of phonons 0.0217 --- > Calculation of real space energy and derivatives 0.0067 > Calculation of three-body energy and derivatives 0.0067 > Calculation of molecules and connectivity 0.0027 > Calculation of phonons 0.0328 318c331 < Sum of squares for fitting 0.0102 --- > Sum of squares for fitting 0.0104 320c333 < Total CPU time 0.0735 --- > Total CPU time 0.0792 327c340 < Job Finished at 15:30.14 21st December 2016 --- > Job Finished at 18:02.14 28th July 2013 example49.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 19c19 < Job Started at 15:30.14 21st December 2016 --- > Job Started at 18:02.21 28th July 2013 23c23 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 278,279c278,279 < Cycle: 1 Energy: -0.085938 Gnorm: 0.007140 CPU: 0.021 < Cycle: 2 Energy: -0.086337 Gnorm: 0.006664 CPU: 0.026 --- > Cycle: 1 Energy: -0.085938 Gnorm: 0.007140 CPU: 0.020 > Cycle: 2 Energy: -0.086337 Gnorm: 0.006664 CPU: 0.025 281,282c281,282 < Cycle: 3 Energy: -0.090430 Gnorm: 0.000593 CPU: 0.034 < Cycle: 4 Energy: -0.090475 Gnorm: 0.000125 CPU: 0.039 --- > Cycle: 3 Energy: -0.090430 Gnorm: 0.000593 CPU: 0.030 > Cycle: 4 Energy: -0.090475 Gnorm: 0.000125 CPU: 0.033 483c483 < Time to end of optimisation = 0.0541 seconds --- > Time to end of optimisation = 0.0475 seconds 513c513 < Total time to end of lattice properties = 0.0544 s --- > Total time to end of lattice properties = 0.0478 s 516c516 < Peak dynamic memory used = 0.60 MB --- > Peak dynamic memory used = 0.59 MB 524,527c524,527 < Calculation of real space energy and derivatives 0.0040 < Calculation of three-body energy and derivatives 0.0039 < Calculation of four-body energy and derivatives 0.0038 < Calculation of phonons 0.0064 --- > Calculation of real space energy and derivatives 0.0068 > Calculation of three-body energy and derivatives 0.0054 > Calculation of four-body energy and derivatives 0.0093 > Calculation of phonons 0.0057 529,530c529 < Calculation of matrix inversion 0.0009 < Disk read/write operations to scratch files 0.0003 --- > Calculation of matrix inversion 0.0007 532c531 < Total CPU time 0.0549 --- > Total CPU time 0.0479 539c538 < Job Finished at 15:30.14 21st December 2016 --- > Job Finished at 18:02.21 28th July 2013 example4.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 17c17 < Job Started at 15:30.14 21st December 2016 --- > Job Started at 09:00.37 29th July 2013 21c21 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 172c172 < Cycle: 0 Sum sqs: 186796.127186 Gnorm:************** CPU: 0.022 --- > Cycle: 0 Sum sqs: 186796.127186 Gnorm:************** CPU: 0.013 174,181c174,181 < Cycle: 1 Sum sqs: 4958.253807 Gnorm: 319610.790555 CPU: 0.044 < Cycle: 2 Sum sqs: 3223.565436 Gnorm: 266475.480292 CPU: 0.063 < Cycle: 3 Sum sqs: 1654.429528 Gnorm: 845106.276077 CPU: 0.080 < Cycle: 4 Sum sqs: 170.483935 Gnorm: 186065.448876 CPU: 0.095 < Cycle: 5 Sum sqs: 45.662849 Gnorm: 10334.718751 CPU: 0.107 < Cycle: 6 Sum sqs: 44.967418 Gnorm: 373.163462 CPU: 0.121 < Cycle: 7 Sum sqs: 44.966750 Gnorm: 12.398966 CPU: 0.131 < Cycle: 8 Sum sqs: 44.966749 Gnorm: 1.284876 CPU: 0.141 --- > Cycle: 1 Sum sqs: 4958.253804 Gnorm: 319610.790513 CPU: 0.031 > Cycle: 2 Sum sqs: 3223.565428 Gnorm: 266475.480078 CPU: 0.048 > Cycle: 3 Sum sqs: 1654.429510 Gnorm: 845106.276079 CPU: 0.064 > Cycle: 4 Sum sqs: 170.483930 Gnorm: 186065.445563 CPU: 0.080 > Cycle: 5 Sum sqs: 45.662849 Gnorm: 10334.718360 CPU: 0.094 > Cycle: 6 Sum sqs: 44.967418 Gnorm: 373.163432 CPU: 0.110 > Cycle: 7 Sum sqs: 44.966750 Gnorm: 12.398966 CPU: 0.126 > Cycle: 8 Sum sqs: 44.966749 Gnorm: 1.285928 CPU: 0.142 189c189 < Final gradient norm = 1.284876 --- > Final gradient norm = 1.285928 208,210c208,210 < 1 -0.045846 Buckingham rho < 2 -1.110040 Shell position 1 4 z < 3 0.645458 Shell position 1 6 z --- > 1 -0.045887 Buckingham rho > 2 -1.110950 Shell position 1 4 z > 3 0.645985 Shell position 1 6 z 259c259 < Total time to end of fitting = 0.1419 seconds --- > Total time to end of fitting = 0.1434 seconds 303c303 < Cycle: 0 Energy: -129.878771 Gnorm: 1.117621 CPU: 0.144 --- > Cycle: 0 Energy: -129.878771 Gnorm: 1.117621 CPU: 0.147 305,307c305,307 < Cycle: 1 Energy: -129.934853 Gnorm: 0.822432 CPU: 0.147 < Cycle: 2 Energy: -129.935756 Gnorm: 0.162250 CPU: 0.150 < Cycle: 3 Energy: -129.935818 Gnorm: 0.007761 CPU: 0.153 --- > Cycle: 1 Energy: -129.934853 Gnorm: 0.822432 CPU: 0.151 > Cycle: 2 Energy: -129.935756 Gnorm: 0.162250 CPU: 0.155 > Cycle: 3 Energy: -129.935818 Gnorm: 0.007761 CPU: 0.160 313c313 < Final energy = -129.93581786 eV --- > Final energy = -129.93581787 eV 320,321c320,321 < Monopole - monopole (real) = 855.15624807 eV < Monopole - monopole (recip)= -1003.98838479 eV --- > Monopole - monopole (real) = 855.15624808 eV > Monopole - monopole (recip)= -1003.98838481 eV 325c325 < Total lattice energy = -129.93581786 eV --- > Total lattice energy = -129.93581787 eV 418c418 < Time to end of optimisation = 0.1555 seconds --- > Time to end of optimisation = 0.1640 seconds 421c421 < Peak dynamic memory used = 0.52 MB --- > Peak dynamic memory used = 0.51 MB 429,434c429,433 < Calculation of reciprocal space energy and derivatives 0.0005 < Calculation of reciprocal space energy using symmetry 0.0330 < Calculation of real space energy using symmetry 0.1083 < Calculation of matrix inversion 0.0001 < Sum of squares for fitting 0.0047 < Symmetry generation of equivalent positions 0.0033 --- > Calculation of reciprocal space energy and derivatives 0.0004 > Calculation of reciprocal space energy using symmetry 0.0390 > Calculation of real space energy using symmetry 0.1175 > Sum of squares for fitting 0.0029 > Symmetry generation of equivalent positions 0.0021 436c435 < Total CPU time 0.1556 --- > Total CPU time 0.1641 443c442 < Job Finished at 15:30.14 21st December 2016 --- > Job Finished at 09:00.37 29th July 2013 example50.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 19c19 < Job Started at 15:30.15 21st December 2016 --- > Job Started at 18:02.29 28th July 2013 23c23 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 590c590 < Time to end of gradients = 0.0433 seconds --- > Time to end of gradients = 0.0843 seconds 593c593 < Peak dynamic memory used = 0.82 MB --- > Peak dynamic memory used = 0.79 MB 601,602c601,603 < Calculation of real space energy and derivatives 0.0011 < Calculation of four-body energy and derivatives 0.0003 --- > Calculation of real space energy and derivatives 0.0036 > Calculation of three-body energy and derivatives 0.0003 > Calculation of four-body energy and derivatives 0.0008 605c606 < Total CPU time 0.0434 --- > Total CPU time 0.0844 609c610 < Job Finished at 15:30.15 21st December 2016 --- > Job Finished at 18:02.29 28th July 2013 example51.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.1 * Last modified = 10th September 2013 * 29c29 < Job Started at 15:30.15 21st December 2016 --- > Job Started at 18:16.12 11th September 2013 33c33 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 1201,1203c1201,1203 < x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 < y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 < z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 --- > x -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 > y -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 > z -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 1245c1245 < -0.00 0.00 0.00 31.57 34.27 39.46 40.68 42.19 43.23 --- > 0.00 0.00 0.00 31.57 34.27 39.46 40.68 42.19 43.23 1597,1599c1597,1599 < 31 61.7823 0.0259313938 0.0016787781 < 32 62.1944 0.0421650326 0.0027294643 < 33 62.5803 0.0366752218 0.0023738742 --- > 31 61.7823 0.0259313937 0.0016787781 > 32 62.1944 0.0421650327 0.0027294643 > 33 62.5803 0.0366752219 0.0023738742 1608c1608 < 42 65.9393 0.0206571346 0.0013359685 --- > 42 65.9393 0.0206571347 0.0013359685 1613c1613 < 47 69.7187 0.0066551920 0.0004299923 --- > 47 69.7187 0.0066551919 0.0004299923 1621,1623c1621,1623 < 55 74.5539 0.0207675503 0.0013400032 < 56 75.1134 0.0318826406 0.0020568626 < 57 75.2504 0.0313994864 0.0020256128 --- > 55 74.5539 0.0207675504 0.0013400032 > 56 75.1134 0.0318826407 0.0020568626 > 57 75.2504 0.0313994865 0.0020256129 1634,1635c1634,1635 < 68 80.1569 0.0131957943 0.0008500337 < 69 80.4199 0.0115387320 0.0007432307 --- > 68 80.1569 0.0131957944 0.0008500337 > 69 80.4199 0.0115387321 0.0007432307 1645c1645 < 79 84.7274 0.0069002786 0.0004438554 --- > 79 84.7274 0.0069002787 0.0004438554 1648c1648 < 82 85.8680 0.0125540401 0.0008072293 --- > 82 85.8680 0.0125540400 0.0008072293 1652,1654c1652,1654 < 86 87.0571 0.0151468269 0.0009735637 < 87 87.4304 0.0186862064 0.0012009081 < 88 87.7281 0.0130002610 0.0008354057 --- > 86 87.0571 0.0151468270 0.0009735637 > 87 87.4304 0.0186862065 0.0012009081 > 88 87.7281 0.0130002611 0.0008354057 1660c1660 < 94 89.6671 0.0184454174 0.0011845363 --- > 94 89.6671 0.0184454173 0.0011845363 1667c1667 < 101 91.5701 0.0209504072 0.0013445165 --- > 101 91.5701 0.0209504072 0.0013445166 1694c1694 < 128 98.3479 0.0116223201 0.0007440441 --- > 128 98.3479 0.0116223200 0.0007440441 1697,1698c1697,1698 < 131 99.1488 0.0133242075 0.0008527388 < 132 99.3303 0.0154130587 0.0009863558 --- > 131 99.1488 0.0133242076 0.0008527389 > 132 99.3303 0.0154130588 0.0009863558 1716c1716 < 150 103.1524 0.0123389819 0.0007884649 --- > 150 103.1524 0.0123389819 0.0007884650 1725c1725 < 159 105.0800 0.0136344715 0.0008705799 --- > 159 105.0800 0.0136344716 0.0008705799 1750c1750 < 184 110.4796 0.0098322490 0.0006264098 --- > 184 110.4796 0.0098322491 0.0006264098 1752c1752 < 186 110.7619 0.0083686555 0.0005331012 --- > 186 110.7619 0.0083686556 0.0005331012 1762c1762 < 196 112.7751 0.0071479711 0.0004549503 --- > 196 112.7751 0.0071479712 0.0004549503 1772c1772 < 206 114.7672 0.0075339854 0.0004791047 --- > 206 114.7672 0.0075339855 0.0004791047 1791c1791 < 225 118.4825 0.0069463027 0.0004410031 --- > 225 118.4825 0.0069463028 0.0004410031 1817c1817 < 251 123.3506 0.0082600142 0.0005232319 --- > 251 123.3506 0.0082600143 0.0005232319 1831c1831 < 265 125.4517 0.0092982807 0.0005884146 --- > 265 125.4517 0.0092982807 0.0005884147 1834c1834 < 268 125.9800 0.0087312450 0.0005523916 --- > 268 125.9800 0.0087312451 0.0005523916 1848c1848 < 282 127.9264 0.0072798476 0.0004601340 --- > 282 127.9264 0.0072798477 0.0004601340 1859c1859 < 293 129.6518 0.0118167944 0.0007462667 --- > 293 129.6518 0.0118167944 0.0007462668 1872c1872 < 306 131.5694 0.0112155638 0.0007076219 --- > 306 131.5694 0.0112155639 0.0007076219 1878c1878 < 312 132.4313 0.0141853436 0.0008946060 --- > 312 132.4313 0.0141853436 0.0008946061 1880c1880 < 314 132.6558 0.0097274060 0.0006133944 --- > 314 132.6558 0.0097274061 0.0006133944 1891c1891 < 325 134.3566 0.0083422351 0.0005255932 --- > 325 134.3566 0.0083422352 0.0005255932 1905c1905 < 339 136.3855 0.0089579828 0.0005637979 --- > 339 136.3855 0.0089579829 0.0005637979 1913c1913 < 347 137.4959 0.0065949857 0.0004148353 --- > 347 137.4959 0.0065949858 0.0004148353 1918c1918 < 352 138.0637 0.0080533189 0.0005064160 --- > 352 138.0637 0.0080533190 0.0005064160 1927,1928c1927,1928 < 361 139.2618 0.0087339891 0.0005488714 < 362 139.3560 0.0079782732 0.0005013548 --- > 361 139.2618 0.0087339892 0.0005488714 > 362 139.3560 0.0079782733 0.0005013548 1941c1941 < 375 141.1328 0.0047838968 0.0003003353 --- > 375 141.1328 0.0047838968 0.0003003352 1958c1958 < 392 143.4127 0.0070718070 0.0004434238 --- > 392 143.4127 0.0070718071 0.0004434238 1966c1966 < 400 144.4234 0.0066788025 0.0004185496 --- > 400 144.4234 0.0066788026 0.0004185496 1974c1974 < 408 145.5956 0.0065343642 0.0004092333 --- > 408 145.5956 0.0065343643 0.0004092333 1991c1991 < 425 147.5701 0.0065298573 0.0004085012 --- > 425 147.5701 0.0065298574 0.0004085012 2037c2037 < 471 153.6255 0.0070255437 0.0004379902 --- > 471 153.6255 0.0070255438 0.0004379902 2058,2059c2058,2059 < 492 156.1724 0.0072540495 0.0004515586 < 493 156.2821 0.0065277985 0.0004063236 --- > 492 156.1724 0.0072540496 0.0004515586 > 493 156.2821 0.0065277986 0.0004063236 2062c2062 < 496 156.7355 0.0066185818 0.0004118634 --- > 496 156.7355 0.0066185819 0.0004118634 2076c2076 < 510 158.3728 0.0070952075 0.0004410908 --- > 510 158.3728 0.0070952076 0.0004410908 2089c2089 < 523 159.8739 0.0062546794 0.0003884848 --- > 523 159.8739 0.0062546795 0.0003884848 2093,2094c2093,2094 < 527 160.3855 0.0062967312 0.0003909751 < 528 160.4511 0.0080360467 0.0004989523 --- > 527 160.3855 0.0062967313 0.0003909751 > 528 160.4511 0.0080360468 0.0004989523 2096c2096 < 530 160.6300 0.0058530101 0.0003633695 --- > 530 160.6300 0.0058530102 0.0003633695 2098c2098 < 532 161.0736 0.0059926082 0.0003719353 --- > 532 161.0736 0.0059926083 0.0003719353 2106c2106 < 540 161.9997 0.0057003355 0.0003535944 --- > 540 161.9997 0.0057003356 0.0003535944 2183c2183 < 617 171.2791 0.0057464408 0.0003543696 --- > 617 171.2791 0.0057464409 0.0003543696 2198c2198 < 632 173.2429 0.0061982161 0.0003817397 --- > 632 173.2429 0.0061982162 0.0003817397 2202c2202 < 636 173.7226 0.0057688576 0.0003551841 --- > 636 173.7226 0.0057688577 0.0003551841 2215,2216c2215,2216 < 649 175.2438 0.0055104117 0.0003389307 < 650 175.3186 0.0047076656 0.0002895415 --- > 649 175.2438 0.0055104118 0.0003389307 > 650 175.3186 0.0047076657 0.0002895415 2222c2222 < 656 176.0934 0.0062950656 0.0003869738 --- > 656 176.0934 0.0062950657 0.0003869738 2244c2244 < 678 178.9261 0.0056061091 0.0003439661 --- > 678 178.9261 0.0056061092 0.0003439661 2275c2275 < 709 182.7749 0.0037384074 0.0002287684 --- > 709 182.7749 0.0037384073 0.0002287684 2287c2287 < 721 184.3608 0.0060843653 0.0003719172 --- > 721 184.3608 0.0060843654 0.0003719172 2302c2302 < 736 186.2985 0.0074342704 0.0004538153 --- > 736 186.2985 0.0074342705 0.0004538153 2311c2311 < 745 187.2228 0.0075344581 0.0004596309 --- > 745 187.2228 0.0075344582 0.0004596309 2342c2342 < 776 191.5180 0.0069666987 0.0004236901 --- > 776 191.5180 0.0069666988 0.0004236901 2355c2355 < 789 192.9913 0.0064483805 0.0003917481 --- > 789 192.9913 0.0064483806 0.0003917481 2450c2450 < 884 205.9566 0.0079011139 0.0004753386 --- > 884 205.9566 0.0079011140 0.0004753386 2453c2453 < 887 206.2972 0.0071054815 0.0004273594 --- > 887 206.2972 0.0071054816 0.0004273594 2458c2458 < 892 206.9129 0.0100054900 0.0006014918 --- > 892 206.9129 0.0100054901 0.0006014918 2473c2473 < 907 209.1336 0.0076251984 0.0004575998 --- > 907 209.1336 0.0076251985 0.0004575998 2490c2490 < 924 211.5319 0.0074556392 0.0004465743 --- > 924 211.5319 0.0074556393 0.0004465743 2512c2512 < 946 214.4526 0.0097268944 0.0005812525 --- > 946 214.4526 0.0097268945 0.0005812526 2537c2537 < 971 218.1097 0.0065234005 0.0003886609 --- > 971 218.1097 0.0065234004 0.0003886609 2561c2561 < 995 222.1750 0.0097368532 0.0005781658 --- > 995 222.1750 0.0097368532 0.0005781659 2602c2602 < 1036 229.6194 0.0087861137 0.0005184229 --- > 1036 229.6194 0.0087861136 0.0005184229 2607c2607 < 1041 230.8137 0.0118255368 0.0006970429 --- > 1041 230.8137 0.0118255369 0.0006970429 2611c2611 < 1045 231.4574 0.0221450204 0.0013045837 --- > 1045 231.4574 0.0221450205 0.0013045837 2614c2614 < 1048 232.3579 0.0172788168 0.0010171129 --- > 1048 232.3579 0.0172788169 0.0010171129 2616,2617c2616,2617 < 1050 232.8843 0.0177931519 0.0010469074 < 1051 233.0918 0.0179946253 0.0010585693 --- > 1050 232.8843 0.0177931520 0.0010469074 > 1051 233.0918 0.0179946254 0.0010585693 2619c2619 < 1053 233.5105 0.0095872115 0.0005637798 --- > 1053 233.5105 0.0095872116 0.0005637798 2634c2634 < 1068 237.1376 0.0098542484 0.0005776289 --- > 1068 237.1376 0.0098542483 0.0005776289 2637c2637 < 1071 238.4395 0.0095333448 0.0005581696 --- > 1071 238.4395 0.0095333449 0.0005581696 2645c2645 < 1079 241.8118 0.0030711981 0.0001792707 --- > 1079 241.8118 0.0030711980 0.0001792707 2669,2670c2669,2670 < 1103 254.7238 0.0140184827 0.0008085142 < 1104 254.7742 0.0306648576 0.0017685068 --- > 1103 254.7238 0.0140184828 0.0008085142 > 1104 254.7742 0.0306648577 0.0017685068 2672c2672 < 1106 255.7221 0.0234357868 0.0013503682 --- > 1106 255.7221 0.0234357869 0.0013503682 2680c2680 < 1114 259.5444 0.0156265347 0.0008970902 --- > 1114 259.5444 0.0156265346 0.0008970902 2692,2696c2692,2696 < 1126 264.3937 0.0274422254 0.0015679470 < 1127 264.7668 0.0313427968 0.0017901511 < 1128 264.8068 0.0338263080 0.0019319210 < 1129 265.1006 0.0398315244 0.0022742356 < 1130 265.7438 0.0218395075 0.0012461620 --- > 1126 264.3937 0.0274422255 0.0015679470 > 1127 264.7668 0.0313427969 0.0017901511 > 1128 264.8068 0.0338263081 0.0019319210 > 1129 265.1006 0.0398315245 0.0022742356 > 1130 265.7438 0.0218395074 0.0012461620 2699c2699 < 1133 266.9265 0.0200316426 0.0011416621 --- > 1133 266.9265 0.0200316426 0.0011416620 2701,2702c2701,2702 < 1135 267.9753 0.0207355155 0.0011805412 < 1136 268.2252 0.0270331948 0.0015387041 --- > 1135 267.9753 0.0207355156 0.0011805412 > 1136 268.2252 0.0270331949 0.0015387041 2706c2706 < 1140 269.7065 0.0174535832 0.0009919658 --- > 1140 269.7065 0.0174535831 0.0009919658 2710,2711c2710,2711 < 1144 271.1915 0.0181170413 0.0010281317 < 1145 271.6299 0.0200693390 0.0011384183 --- > 1144 271.1915 0.0181170412 0.0010281317 > 1145 271.6299 0.0200693391 0.0011384183 2713,2714c2713,2714 < 1147 272.5985 0.0186961598 0.0010594839 < 1148 272.6419 0.0302670799 0.0017151153 --- > 1147 272.5985 0.0186961597 0.0010594839 > 1148 272.6419 0.0302670800 0.0017151153 2716c2716 < 1150 272.9196 0.0264544110 0.0014986430 --- > 1150 272.9196 0.0264544111 0.0014986430 2719c2719 < 1153 274.1956 0.0301911141 0.0017081032 --- > 1153 274.1956 0.0301911142 0.0017081032 2722c2722 < 1156 274.9136 0.0218861114 0.0012373271 --- > 1156 274.9136 0.0218861113 0.0012373271 2727,2729c2727,2729 < 1161 277.3820 0.0265283017 0.0014959682 < 1162 277.5496 0.0279926946 0.0015782740 < 1163 277.6118 0.0220393748 0.0012425361 --- > 1161 277.3820 0.0265283018 0.0014959682 > 1162 277.5496 0.0279926947 0.0015782740 > 1163 277.6118 0.0220393749 0.0012425361 2732c2732 < 1166 278.5163 0.0254406449 0.0014329500 --- > 1166 278.5163 0.0254406450 0.0014329500 2736c2736 < 1170 280.1113 0.0300138522 0.0016877349 --- > 1170 280.1113 0.0300138523 0.0016877349 2751c2751 < 1185 285.5156 0.0170339953 0.0009524214 --- > 1185 285.5156 0.0170339953 0.0009524213 2756c2756 < 1190 287.1416 0.0207046694 0.0011556574 --- > 1190 287.1416 0.0207046695 0.0011556574 2759,2762c2759,2762 < 1193 288.4671 0.0137395027 0.0007658011 < 1194 289.0373 0.0178747262 0.0009956774 < 1195 289.2767 0.0218156634 0.0012148872 < 1196 289.3522 0.0152838978 0.0008510722 --- > 1193 288.4671 0.0137395026 0.0007658011 > 1194 289.0373 0.0178747263 0.0009956774 > 1195 289.2767 0.0218156635 0.0012148872 > 1196 289.3522 0.0152838979 0.0008510722 2765c2765 < 1199 290.7531 0.0153104991 0.0008512674 --- > 1199 290.7531 0.0153104990 0.0008512674 2772c2772 < 1206 293.2113 0.0138435713 0.0007676568 --- > 1206 293.2113 0.0138435714 0.0007676568 2781c2781 < 1215 296.1378 0.0163386027 0.0009031166 --- > 1215 296.1378 0.0163386028 0.0009031166 2783c2783 < 1217 296.7116 0.0093527601 0.0005166478 --- > 1217 296.7116 0.0093527600 0.0005166478 2786c2786 < 1220 298.4479 0.0079827913 0.0004401262 --- > 1220 298.4479 0.0079827912 0.0004401262 2791c2791 < 1225 300.1251 0.0171839337 0.0009456636 --- > 1225 300.1251 0.0171839338 0.0009456636 2794c2794 < 1228 300.5258 0.0120685872 0.0006638604 --- > 1228 300.5258 0.0120685873 0.0006638604 2807c2807 < 1241 304.6241 0.0158409173 0.0008673716 --- > 1241 304.6241 0.0158409174 0.0008673716 2820,2821c2820,2821 < 1254 308.2175 0.0079039653 0.0004310220 < 1255 308.6458 0.0097212518 0.0005298639 --- > 1254 308.2175 0.0079039652 0.0004310220 > 1255 308.6458 0.0097212519 0.0005298639 2823c2823 < 1257 309.0023 0.0128176694 0.0006983518 --- > 1257 309.0023 0.0128176695 0.0006983518 2825c2825 < 1259 309.5319 0.0138111899 0.0007520264 --- > 1259 309.5319 0.0138111900 0.0007520264 2832c2832 < 1266 311.4840 0.0126567570 0.0006876235 --- > 1266 311.4840 0.0126567571 0.0006876235 2835c2835 < 1269 312.4422 0.0138400440 0.0007510792 --- > 1269 312.4422 0.0138400441 0.0007510792 2842c2842 < 1276 313.9611 0.0104993207 0.0005687818 --- > 1276 313.9611 0.0104993208 0.0005687818 2880c2880 < 1314 324.0543 0.0098906396 0.0005294762 --- > 1314 324.0543 0.0098906397 0.0005294762 2911c2911 < 1345 331.6255 0.0065872353 0.0003494247 --- > 1345 331.6255 0.0065872354 0.0003494247 2918c2918 < 1352 333.4445 0.0083729680 0.0004431626 --- > 1352 333.4445 0.0083729681 0.0004431626 2930c2930 < 1364 336.4590 0.0073870328 0.0003895299 --- > 1364 336.4590 0.0073870329 0.0003895299 2940c2940 < 1374 338.9297 0.0074492788 0.0003916093 --- > 1374 338.9297 0.0074492789 0.0003916093 2949c2949 < 1383 340.9839 0.0098899472 0.0005185833 --- > 1383 340.9839 0.0098899473 0.0005185833 2976c2976 < 1410 347.2538 0.0060755085 0.0003160591 --- > 1410 347.2538 0.0060755086 0.0003160591 2986c2986 < 1420 349.7991 0.0061026338 0.0003164394 --- > 1420 349.7991 0.0061026339 0.0003164394 2990c2990 < 1424 350.7234 0.0074193662 0.0003842596 --- > 1424 350.7234 0.0074193663 0.0003842596 3027c3027 < 1461 360.5558 0.0066425204 0.0003396513 --- > 1461 360.5558 0.0066425205 0.0003396513 3056c3056 < 1490 367.7429 0.0044853901 0.0002271694 --- > 1490 367.7429 0.0044853902 0.0002271694 3066c3066 < 1500 370.0745 0.0044731445 0.0002258396 --- > 1500 370.0745 0.0044731446 0.0002258396 3068c3068 < 1502 370.3830 0.0062508953 0.0003154630 --- > 1502 370.3830 0.0062508953 0.0003154631 3090c3090 < 1524 376.2488 0.0052924319 0.0002649701 --- > 1524 376.2488 0.0052924320 0.0002649701 3092c3092 < 1526 376.8492 0.0048138127 0.0002408093 --- > 1526 376.8492 0.0048138126 0.0002408093 3158,3159c3158,3159 < 1592 392.9180 0.0035961452 0.0001759000 < 1593 393.2599 0.0056904184 0.0002782027 --- > 1592 392.9180 0.0035961451 0.0001759000 > 1593 393.2599 0.0056904185 0.0002782027 3173,3174c3173,3174 < 1607 396.4336 0.0051929644 0.0002527325 < 1608 396.6195 0.0039990535 0.0001945750 --- > 1607 396.4336 0.0051929645 0.0002527325 > 1608 396.6195 0.0039990536 0.0001945750 3177c3177 < 1611 397.3034 0.0053764617 0.0002613362 --- > 1611 397.3034 0.0053764618 0.0002613362 3231c3231 < 1665 409.7521 0.0034242242 0.0001634487 --- > 1665 409.7521 0.0034242241 0.0001634487 3262c3262 < 1696 416.1294 0.0046757482 0.0002210794 --- > 1696 416.1294 0.0046757483 0.0002210794 3267c3267 < 1701 417.1594 0.0045797824 0.0002162076 --- > 1701 417.1594 0.0045797825 0.0002162076 3344c3344 < 1778 432.1987 0.0040945785 0.0001889172 --- > 1778 432.1987 0.0040945786 0.0001889172 3354c3354 < 1788 434.0939 0.0040673020 0.0001871075 --- > 1788 434.0939 0.0040673021 0.0001871075 3414c3414 < 1848 445.0458 0.0028694763 0.0001297507 --- > 1848 445.0458 0.0028694764 0.0001297507 3433c3433 < 1867 448.4709 0.0030172061 0.0001356876 --- > 1867 448.4709 0.0030172062 0.0001356876 3455c3455 < 1889 452.2238 0.0030351532 0.0001356747 --- > 1889 452.2238 0.0030351532 0.0001356748 3507c3507 < 1941 460.7188 0.0028129981 0.0001240209 --- > 1941 460.7188 0.0028129981 0.0001240210 3685c3685 < 2119 486.6367 0.0013327238 0.0000562593 --- > 2119 486.6367 0.0013327239 0.0000562593 3731c3731 < 2165 491.9011 0.0019368006 0.0000810212 --- > 2165 491.9011 0.0019368007 0.0000810212 3758c3758 < 2192 494.7069 0.0014897312 0.0000620165 --- > 2192 494.7069 0.0014897313 0.0000620165 3834c3834 < 2268 502.4449 0.0014460597 0.0000593884 --- > 2268 502.4449 0.0014460598 0.0000593884 3902c3902 < 2336 508.7901 0.0015441246 0.0000627070 --- > 2336 508.7901 0.0015441247 0.0000627070 4085c4085 < 2519 523.9648 0.0012936127 0.0000511160 --- > 2519 523.9648 0.0012936128 0.0000511160 4109c4109 < 2543 525.8343 0.0010484353 0.0000412867 --- > 2543 525.8343 0.0010484354 0.0000412867 4400c4400 < 2834 552.0645 0.0005816922 0.0000218118 --- > 2834 552.0645 0.0005816923 0.0000218118 4496c4496 < 2930 567.9689 0.0000903826 0.0000032868 --- > 2930 567.9689 0.0000903825 0.0000032868 4592c4592 < Lorentzian broadening factor = 5.0000 --- > Broadening factor = 5.0000 4597c4597 < 0.00000 |*************** 0.011 --- > 0.00000 |* 0.001 4600,4610c4600,4610 < 29.94931 | 0.000 < 39.93242 |* 0.001 < 49.91552 |** 0.001 < 59.89863 |********** 0.007 < 69.88173 |****** 0.005 < 79.86484 |************ 0.009 < 89.84794 |************* 0.009 < 99.83105 |*************************** 0.019 < 109.81415 |********************** 0.015 < 119.79726 |********************* 0.015 < 129.78036 |******************************** 0.023 --- > 29.94931 |* 0.001 > 39.93242 |*** 0.003 > 49.91552 |**** 0.003 > 59.89863 |******** 0.006 > 69.88173 |******** 0.006 > 79.86484 |*********** 0.008 > 89.84794 |***************** 0.012 > 99.83105 |********************* 0.015 > 109.81415 |*********************** 0.016 > 119.79726 |************************** 0.018 > 129.78036 |******************************** 0.022 4612,4626c4612,4626 < 149.74657 |******************************************* 0.031 < 159.72968 |****************************************** 0.029 < 169.71278 |************************************** 0.027 < 179.69589 |*************************************** 0.027 < 189.67899 |************************************* 0.026 < 199.66210 |******************************** 0.023 < 209.64520 |****************************** 0.021 < 219.62831 |************************ 0.017 < 229.61141 |********************** 0.016 < 239.59452 |********** 0.007 < 249.57762 |*** 0.002 < 259.56073 |************ 0.009 < 269.54383 |********* 0.007 < 279.52694 |******* 0.005 < 289.51004 |************** 0.010 --- > 149.74657 |************************************* 0.026 > 159.72968 |**************************************** 0.027 > 169.71278 |*************************************** 0.027 > 179.69589 |************************************** 0.026 > 189.67899 |************************************* 0.025 > 199.66210 |************************************ 0.024 > 209.64520 |********************************** 0.024 > 219.62831 |****************************** 0.021 > 229.61141 |*********************** 0.016 > 239.59452 |************* 0.009 > 249.57762 |********** 0.007 > 259.56073 |************ 0.008 > 269.54383 |************* 0.009 > 279.52694 |************** 0.010 > 289.51004 |************* 0.009 4628,4652c4628,4652 < 309.47625 |******************* 0.014 < 319.45936 |*********************** 0.016 < 329.44246 |******************** 0.014 < 339.42557 |****************** 0.013 < 349.40867 |************************* 0.018 < 359.39178 |******************** 0.014 < 369.37488 |*********** 0.008 < 379.35799 |************************ 0.017 < 389.34109 |****************** 0.013 < 399.32420 |********************* 0.015 < 409.30730 |***************** 0.012 < 419.29041 |********************* 0.015 < 429.27351 |***************************** 0.021 < 439.25662 |************************** 0.019 < 449.23972 |*********************** 0.016 < 459.22283 |******************************* 0.022 < 469.20593 |***************************** 0.021 < 479.18904 |*********************************** 0.025 < 489.17214 |***************************************** 0.029 < 499.15525 |*************************************************** 0.036 < 509.13835 |****************************************************** 0.038 < 519.12145 |****************************************************** 0.038 < 529.10456 |************************************************************ 0.042 < 539.08766 |********************************************************* 0.040 < 549.07077 |***************************************** 0.029 --- > 309.47625 |***************** 0.012 > 319.45936 |******************* 0.013 > 329.44246 |******************* 0.013 > 339.42557 |******************** 0.014 > 349.40867 |******************* 0.013 > 359.39178 |******************* 0.013 > 369.37488 |******************* 0.013 > 379.35799 |******************** 0.014 > 389.34109 |******************** 0.014 > 399.32420 |********************* 0.014 > 409.30730 |********************** 0.015 > 419.29041 |************************ 0.017 > 429.27351 |************************* 0.017 > 439.25662 |*************************** 0.018 > 449.23972 |**************************** 0.019 > 459.22283 |****************************** 0.021 > 469.20593 |******************************* 0.021 > 479.18904 |************************************ 0.025 > 489.17214 |****************************************** 0.029 > 499.15525 |************************************************ 0.033 > 509.13835 |****************************************************** 0.037 > 519.12145 |*********************************************************** 0.040 > 529.10456 |************************************************************ 0.041 > 539.08766 |***************************************************** 0.036 > 549.07077 |********************************************* 0.031 4654,4660c4654,4660 < 569.03698 |****** 0.005 < 579.02008 |************ 0.009 < 589.00319 |*** 0.003 < 598.98629 |******** 0.006 < 608.96940 | 0.000 < 618.95250 | 0.000 < 628.93561 | 0.000 --- > 569.03698 |**************** 0.011 > 579.02008 |*********** 0.008 > 589.00319 |******* 0.005 > 598.98629 |***** 0.004 > 608.96940 |* 0.001 > 618.95250 |** 0.002 > 628.93561 |* 0.001 5677c5677 < Time to end of properties = 20.8503 seconds --- > Time to end of properties = 384.2638 seconds 5680c5680 < Peak dynamic memory used = 148.26 MB --- > Peak dynamic memory used = 147.83 MB 5688,5690c5688,5690 < Calculation of real space energy and derivatives 0.3232 < Calculation of three-body energy and derivatives 1.2532 < Calculation of phonons 17.3963 --- > Calculation of real space energy and derivatives 0.4275 > Calculation of three-body energy and derivatives 1.7036 > Calculation of phonons 371.2891 5693c5693 < Total CPU time 20.8503 --- > Total CPU time 384.2639 5700c5700 < Job Finished at 15:30.36 21st December 2016 --- > Job Finished at 18:22.37 11th September 2013 example52.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.1 * Last modified = 10th September 2013 * 29c29 < Job Started at 15:30.36 21st December 2016 --- > Job Started at 15:05.54 11th September 2013 33c33 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 1201,1203c1201,1203 < x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 < y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 < z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 --- > x -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 > y -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 > z -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 1245c1245 < -0.00 0.00 0.00 31.57 34.27 39.46 40.68 42.19 43.23 --- > 0.00 0.00 0.00 31.57 34.27 39.46 40.68 42.19 43.23 1597,1599c1597,1599 < 31 61.7823 0.0259313938 0.0016787781 < 32 62.1944 0.0421650326 0.0027294643 < 33 62.5803 0.0366752218 0.0023738742 --- > 31 61.7823 0.0259313937 0.0016787781 > 32 62.1944 0.0421650327 0.0027294643 > 33 62.5803 0.0366752219 0.0023738742 1608c1608 < 42 65.9393 0.0206571346 0.0013359685 --- > 42 65.9393 0.0206571347 0.0013359685 1613c1613 < 47 69.7187 0.0066551920 0.0004299923 --- > 47 69.7187 0.0066551919 0.0004299923 1621,1623c1621,1623 < 55 74.5539 0.0207675503 0.0013400032 < 56 75.1134 0.0318826406 0.0020568626 < 57 75.2504 0.0313994864 0.0020256128 --- > 55 74.5539 0.0207675504 0.0013400032 > 56 75.1134 0.0318826407 0.0020568626 > 57 75.2504 0.0313994865 0.0020256129 1634,1635c1634,1635 < 68 80.1569 0.0131957943 0.0008500337 < 69 80.4199 0.0115387320 0.0007432307 --- > 68 80.1569 0.0131957944 0.0008500337 > 69 80.4199 0.0115387321 0.0007432307 1645c1645 < 79 84.7274 0.0069002786 0.0004438554 --- > 79 84.7274 0.0069002787 0.0004438554 1648c1648 < 82 85.8680 0.0125540401 0.0008072293 --- > 82 85.8680 0.0125540400 0.0008072293 1652,1654c1652,1654 < 86 87.0571 0.0151468269 0.0009735637 < 87 87.4304 0.0186862064 0.0012009081 < 88 87.7281 0.0130002610 0.0008354057 --- > 86 87.0571 0.0151468270 0.0009735637 > 87 87.4304 0.0186862065 0.0012009081 > 88 87.7281 0.0130002611 0.0008354057 1660c1660 < 94 89.6671 0.0184454174 0.0011845363 --- > 94 89.6671 0.0184454173 0.0011845363 1667c1667 < 101 91.5701 0.0209504072 0.0013445165 --- > 101 91.5701 0.0209504072 0.0013445166 1694c1694 < 128 98.3479 0.0116223201 0.0007440441 --- > 128 98.3479 0.0116223200 0.0007440441 1697,1698c1697,1698 < 131 99.1488 0.0133242075 0.0008527388 < 132 99.3303 0.0154130587 0.0009863558 --- > 131 99.1488 0.0133242076 0.0008527389 > 132 99.3303 0.0154130588 0.0009863558 1716c1716 < 150 103.1524 0.0123389819 0.0007884649 --- > 150 103.1524 0.0123389819 0.0007884650 1725c1725 < 159 105.0800 0.0136344715 0.0008705799 --- > 159 105.0800 0.0136344716 0.0008705799 1750c1750 < 184 110.4796 0.0098322490 0.0006264098 --- > 184 110.4796 0.0098322491 0.0006264098 1752c1752 < 186 110.7619 0.0083686555 0.0005331012 --- > 186 110.7619 0.0083686556 0.0005331012 1762c1762 < 196 112.7751 0.0071479711 0.0004549503 --- > 196 112.7751 0.0071479712 0.0004549503 1772c1772 < 206 114.7672 0.0075339854 0.0004791047 --- > 206 114.7672 0.0075339855 0.0004791047 1791c1791 < 225 118.4825 0.0069463027 0.0004410031 --- > 225 118.4825 0.0069463028 0.0004410031 1817c1817 < 251 123.3506 0.0082600142 0.0005232319 --- > 251 123.3506 0.0082600143 0.0005232319 1831c1831 < 265 125.4517 0.0092982807 0.0005884146 --- > 265 125.4517 0.0092982807 0.0005884147 1834c1834 < 268 125.9800 0.0087312450 0.0005523916 --- > 268 125.9800 0.0087312451 0.0005523916 1848c1848 < 282 127.9264 0.0072798476 0.0004601340 --- > 282 127.9264 0.0072798477 0.0004601340 1859c1859 < 293 129.6518 0.0118167944 0.0007462667 --- > 293 129.6518 0.0118167944 0.0007462668 1872c1872 < 306 131.5694 0.0112155638 0.0007076219 --- > 306 131.5694 0.0112155639 0.0007076219 1878c1878 < 312 132.4313 0.0141853436 0.0008946060 --- > 312 132.4313 0.0141853436 0.0008946061 1880c1880 < 314 132.6558 0.0097274060 0.0006133944 --- > 314 132.6558 0.0097274061 0.0006133944 1891c1891 < 325 134.3566 0.0083422351 0.0005255932 --- > 325 134.3566 0.0083422352 0.0005255932 1905c1905 < 339 136.3855 0.0089579828 0.0005637979 --- > 339 136.3855 0.0089579829 0.0005637979 1913c1913 < 347 137.4959 0.0065949857 0.0004148353 --- > 347 137.4959 0.0065949858 0.0004148353 1918c1918 < 352 138.0637 0.0080533189 0.0005064160 --- > 352 138.0637 0.0080533190 0.0005064160 1927,1928c1927,1928 < 361 139.2618 0.0087339891 0.0005488714 < 362 139.3560 0.0079782732 0.0005013548 --- > 361 139.2618 0.0087339892 0.0005488714 > 362 139.3560 0.0079782733 0.0005013548 1941c1941 < 375 141.1328 0.0047838968 0.0003003353 --- > 375 141.1328 0.0047838968 0.0003003352 1958c1958 < 392 143.4127 0.0070718070 0.0004434238 --- > 392 143.4127 0.0070718071 0.0004434238 1966c1966 < 400 144.4234 0.0066788025 0.0004185496 --- > 400 144.4234 0.0066788026 0.0004185496 1974c1974 < 408 145.5956 0.0065343642 0.0004092333 --- > 408 145.5956 0.0065343643 0.0004092333 1991c1991 < 425 147.5701 0.0065298573 0.0004085012 --- > 425 147.5701 0.0065298574 0.0004085012 2037c2037 < 471 153.6255 0.0070255437 0.0004379902 --- > 471 153.6255 0.0070255438 0.0004379902 2058,2059c2058,2059 < 492 156.1724 0.0072540495 0.0004515586 < 493 156.2821 0.0065277985 0.0004063236 --- > 492 156.1724 0.0072540496 0.0004515586 > 493 156.2821 0.0065277986 0.0004063236 2062c2062 < 496 156.7355 0.0066185818 0.0004118634 --- > 496 156.7355 0.0066185819 0.0004118634 2076c2076 < 510 158.3728 0.0070952075 0.0004410908 --- > 510 158.3728 0.0070952076 0.0004410908 2089c2089 < 523 159.8739 0.0062546794 0.0003884848 --- > 523 159.8739 0.0062546795 0.0003884848 2093,2094c2093,2094 < 527 160.3855 0.0062967312 0.0003909751 < 528 160.4511 0.0080360467 0.0004989523 --- > 527 160.3855 0.0062967313 0.0003909751 > 528 160.4511 0.0080360468 0.0004989523 2096c2096 < 530 160.6300 0.0058530101 0.0003633695 --- > 530 160.6300 0.0058530102 0.0003633695 2098c2098 < 532 161.0736 0.0059926082 0.0003719353 --- > 532 161.0736 0.0059926083 0.0003719353 2106c2106 < 540 161.9997 0.0057003355 0.0003535944 --- > 540 161.9997 0.0057003356 0.0003535944 2183c2183 < 617 171.2791 0.0057464408 0.0003543696 --- > 617 171.2791 0.0057464409 0.0003543696 2198c2198 < 632 173.2429 0.0061982161 0.0003817397 --- > 632 173.2429 0.0061982162 0.0003817397 2202c2202 < 636 173.7226 0.0057688576 0.0003551841 --- > 636 173.7226 0.0057688577 0.0003551841 2215,2216c2215,2216 < 649 175.2438 0.0055104117 0.0003389307 < 650 175.3186 0.0047076656 0.0002895415 --- > 649 175.2438 0.0055104118 0.0003389307 > 650 175.3186 0.0047076657 0.0002895415 2222c2222 < 656 176.0934 0.0062950656 0.0003869738 --- > 656 176.0934 0.0062950657 0.0003869738 2244c2244 < 678 178.9261 0.0056061091 0.0003439661 --- > 678 178.9261 0.0056061092 0.0003439661 2275c2275 < 709 182.7749 0.0037384074 0.0002287684 --- > 709 182.7749 0.0037384073 0.0002287684 2287c2287 < 721 184.3608 0.0060843653 0.0003719172 --- > 721 184.3608 0.0060843654 0.0003719172 2302c2302 < 736 186.2985 0.0074342704 0.0004538153 --- > 736 186.2985 0.0074342705 0.0004538153 2311c2311 < 745 187.2228 0.0075344581 0.0004596309 --- > 745 187.2228 0.0075344582 0.0004596309 2342c2342 < 776 191.5180 0.0069666987 0.0004236901 --- > 776 191.5180 0.0069666988 0.0004236901 2355c2355 < 789 192.9913 0.0064483805 0.0003917481 --- > 789 192.9913 0.0064483806 0.0003917481 2450c2450 < 884 205.9566 0.0079011139 0.0004753386 --- > 884 205.9566 0.0079011140 0.0004753386 2453c2453 < 887 206.2972 0.0071054815 0.0004273594 --- > 887 206.2972 0.0071054816 0.0004273594 2458c2458 < 892 206.9129 0.0100054900 0.0006014918 --- > 892 206.9129 0.0100054901 0.0006014918 2473c2473 < 907 209.1336 0.0076251984 0.0004575998 --- > 907 209.1336 0.0076251985 0.0004575998 2490c2490 < 924 211.5319 0.0074556392 0.0004465743 --- > 924 211.5319 0.0074556393 0.0004465743 2512c2512 < 946 214.4526 0.0097268944 0.0005812525 --- > 946 214.4526 0.0097268945 0.0005812526 2537c2537 < 971 218.1097 0.0065234005 0.0003886609 --- > 971 218.1097 0.0065234004 0.0003886609 2561c2561 < 995 222.1750 0.0097368532 0.0005781658 --- > 995 222.1750 0.0097368532 0.0005781659 2602c2602 < 1036 229.6194 0.0087861137 0.0005184229 --- > 1036 229.6194 0.0087861136 0.0005184229 2607c2607 < 1041 230.8137 0.0118255368 0.0006970429 --- > 1041 230.8137 0.0118255369 0.0006970429 2611c2611 < 1045 231.4574 0.0221450204 0.0013045837 --- > 1045 231.4574 0.0221450205 0.0013045837 2614c2614 < 1048 232.3579 0.0172788168 0.0010171129 --- > 1048 232.3579 0.0172788169 0.0010171129 2616,2617c2616,2617 < 1050 232.8843 0.0177931519 0.0010469074 < 1051 233.0918 0.0179946253 0.0010585693 --- > 1050 232.8843 0.0177931520 0.0010469074 > 1051 233.0918 0.0179946254 0.0010585693 2619c2619 < 1053 233.5105 0.0095872115 0.0005637798 --- > 1053 233.5105 0.0095872116 0.0005637798 2634c2634 < 1068 237.1376 0.0098542484 0.0005776289 --- > 1068 237.1376 0.0098542483 0.0005776289 2637c2637 < 1071 238.4395 0.0095333448 0.0005581696 --- > 1071 238.4395 0.0095333449 0.0005581696 2645c2645 < 1079 241.8118 0.0030711981 0.0001792707 --- > 1079 241.8118 0.0030711980 0.0001792707 2669,2670c2669,2670 < 1103 254.7238 0.0140184827 0.0008085142 < 1104 254.7742 0.0306648576 0.0017685068 --- > 1103 254.7238 0.0140184828 0.0008085142 > 1104 254.7742 0.0306648577 0.0017685068 2672c2672 < 1106 255.7221 0.0234357868 0.0013503682 --- > 1106 255.7221 0.0234357869 0.0013503682 2680c2680 < 1114 259.5444 0.0156265347 0.0008970902 --- > 1114 259.5444 0.0156265346 0.0008970902 2692,2696c2692,2696 < 1126 264.3937 0.0274422254 0.0015679470 < 1127 264.7668 0.0313427968 0.0017901511 < 1128 264.8068 0.0338263080 0.0019319210 < 1129 265.1006 0.0398315244 0.0022742356 < 1130 265.7438 0.0218395075 0.0012461620 --- > 1126 264.3937 0.0274422255 0.0015679470 > 1127 264.7668 0.0313427969 0.0017901511 > 1128 264.8068 0.0338263081 0.0019319210 > 1129 265.1006 0.0398315245 0.0022742356 > 1130 265.7438 0.0218395074 0.0012461620 2699c2699 < 1133 266.9265 0.0200316426 0.0011416621 --- > 1133 266.9265 0.0200316426 0.0011416620 2701,2702c2701,2702 < 1135 267.9753 0.0207355155 0.0011805412 < 1136 268.2252 0.0270331948 0.0015387041 --- > 1135 267.9753 0.0207355156 0.0011805412 > 1136 268.2252 0.0270331949 0.0015387041 2706c2706 < 1140 269.7065 0.0174535832 0.0009919658 --- > 1140 269.7065 0.0174535831 0.0009919658 2710,2711c2710,2711 < 1144 271.1915 0.0181170413 0.0010281317 < 1145 271.6299 0.0200693390 0.0011384183 --- > 1144 271.1915 0.0181170412 0.0010281317 > 1145 271.6299 0.0200693391 0.0011384183 2713,2714c2713,2714 < 1147 272.5985 0.0186961598 0.0010594839 < 1148 272.6419 0.0302670799 0.0017151153 --- > 1147 272.5985 0.0186961597 0.0010594839 > 1148 272.6419 0.0302670800 0.0017151153 2716c2716 < 1150 272.9196 0.0264544110 0.0014986430 --- > 1150 272.9196 0.0264544111 0.0014986430 2719c2719 < 1153 274.1956 0.0301911141 0.0017081032 --- > 1153 274.1956 0.0301911142 0.0017081032 2722c2722 < 1156 274.9136 0.0218861114 0.0012373271 --- > 1156 274.9136 0.0218861113 0.0012373271 2727,2729c2727,2729 < 1161 277.3820 0.0265283017 0.0014959682 < 1162 277.5496 0.0279926946 0.0015782740 < 1163 277.6118 0.0220393748 0.0012425361 --- > 1161 277.3820 0.0265283018 0.0014959682 > 1162 277.5496 0.0279926947 0.0015782740 > 1163 277.6118 0.0220393749 0.0012425361 2732c2732 < 1166 278.5163 0.0254406449 0.0014329500 --- > 1166 278.5163 0.0254406450 0.0014329500 2736c2736 < 1170 280.1113 0.0300138522 0.0016877349 --- > 1170 280.1113 0.0300138523 0.0016877349 2751c2751 < 1185 285.5156 0.0170339953 0.0009524214 --- > 1185 285.5156 0.0170339953 0.0009524213 2756c2756 < 1190 287.1416 0.0207046694 0.0011556574 --- > 1190 287.1416 0.0207046695 0.0011556574 2759,2762c2759,2762 < 1193 288.4671 0.0137395027 0.0007658011 < 1194 289.0373 0.0178747262 0.0009956774 < 1195 289.2767 0.0218156634 0.0012148872 < 1196 289.3522 0.0152838978 0.0008510722 --- > 1193 288.4671 0.0137395026 0.0007658011 > 1194 289.0373 0.0178747263 0.0009956774 > 1195 289.2767 0.0218156635 0.0012148872 > 1196 289.3522 0.0152838979 0.0008510722 2765c2765 < 1199 290.7531 0.0153104991 0.0008512674 --- > 1199 290.7531 0.0153104990 0.0008512674 2772c2772 < 1206 293.2113 0.0138435713 0.0007676568 --- > 1206 293.2113 0.0138435714 0.0007676568 2781c2781 < 1215 296.1378 0.0163386027 0.0009031166 --- > 1215 296.1378 0.0163386028 0.0009031166 2783c2783 < 1217 296.7116 0.0093527601 0.0005166478 --- > 1217 296.7116 0.0093527600 0.0005166478 2786c2786 < 1220 298.4479 0.0079827913 0.0004401262 --- > 1220 298.4479 0.0079827912 0.0004401262 2791c2791 < 1225 300.1251 0.0171839337 0.0009456636 --- > 1225 300.1251 0.0171839338 0.0009456636 2794c2794 < 1228 300.5258 0.0120685872 0.0006638604 --- > 1228 300.5258 0.0120685873 0.0006638604 2807c2807 < 1241 304.6241 0.0158409173 0.0008673716 --- > 1241 304.6241 0.0158409174 0.0008673716 2820,2821c2820,2821 < 1254 308.2175 0.0079039653 0.0004310220 < 1255 308.6458 0.0097212518 0.0005298639 --- > 1254 308.2175 0.0079039652 0.0004310220 > 1255 308.6458 0.0097212519 0.0005298639 2823c2823 < 1257 309.0023 0.0128176694 0.0006983518 --- > 1257 309.0023 0.0128176695 0.0006983518 2825c2825 < 1259 309.5319 0.0138111899 0.0007520264 --- > 1259 309.5319 0.0138111900 0.0007520264 2832c2832 < 1266 311.4840 0.0126567570 0.0006876235 --- > 1266 311.4840 0.0126567571 0.0006876235 2835c2835 < 1269 312.4422 0.0138400440 0.0007510792 --- > 1269 312.4422 0.0138400441 0.0007510792 2842c2842 < 1276 313.9611 0.0104993207 0.0005687818 --- > 1276 313.9611 0.0104993208 0.0005687818 2880c2880 < 1314 324.0543 0.0098906396 0.0005294762 --- > 1314 324.0543 0.0098906397 0.0005294762 2911c2911 < 1345 331.6255 0.0065872353 0.0003494247 --- > 1345 331.6255 0.0065872354 0.0003494247 2918c2918 < 1352 333.4445 0.0083729680 0.0004431626 --- > 1352 333.4445 0.0083729681 0.0004431626 2930c2930 < 1364 336.4590 0.0073870328 0.0003895299 --- > 1364 336.4590 0.0073870329 0.0003895299 2940c2940 < 1374 338.9297 0.0074492788 0.0003916093 --- > 1374 338.9297 0.0074492789 0.0003916093 2949c2949 < 1383 340.9839 0.0098899472 0.0005185833 --- > 1383 340.9839 0.0098899473 0.0005185833 2976c2976 < 1410 347.2538 0.0060755085 0.0003160591 --- > 1410 347.2538 0.0060755086 0.0003160591 2986c2986 < 1420 349.7991 0.0061026338 0.0003164394 --- > 1420 349.7991 0.0061026339 0.0003164394 2990c2990 < 1424 350.7234 0.0074193662 0.0003842596 --- > 1424 350.7234 0.0074193663 0.0003842596 3027c3027 < 1461 360.5558 0.0066425204 0.0003396513 --- > 1461 360.5558 0.0066425205 0.0003396513 3056c3056 < 1490 367.7429 0.0044853901 0.0002271694 --- > 1490 367.7429 0.0044853902 0.0002271694 3066c3066 < 1500 370.0745 0.0044731445 0.0002258396 --- > 1500 370.0745 0.0044731446 0.0002258396 3068c3068 < 1502 370.3830 0.0062508953 0.0003154630 --- > 1502 370.3830 0.0062508953 0.0003154631 3090c3090 < 1524 376.2488 0.0052924319 0.0002649701 --- > 1524 376.2488 0.0052924320 0.0002649701 3092c3092 < 1526 376.8492 0.0048138127 0.0002408093 --- > 1526 376.8492 0.0048138126 0.0002408093 3158,3159c3158,3159 < 1592 392.9180 0.0035961452 0.0001759000 < 1593 393.2599 0.0056904184 0.0002782027 --- > 1592 392.9180 0.0035961451 0.0001759000 > 1593 393.2599 0.0056904185 0.0002782027 3173,3174c3173,3174 < 1607 396.4336 0.0051929644 0.0002527325 < 1608 396.6195 0.0039990535 0.0001945750 --- > 1607 396.4336 0.0051929645 0.0002527325 > 1608 396.6195 0.0039990536 0.0001945750 3177c3177 < 1611 397.3034 0.0053764617 0.0002613362 --- > 1611 397.3034 0.0053764618 0.0002613362 3231c3231 < 1665 409.7521 0.0034242242 0.0001634487 --- > 1665 409.7521 0.0034242241 0.0001634487 3262c3262 < 1696 416.1294 0.0046757482 0.0002210794 --- > 1696 416.1294 0.0046757483 0.0002210794 3267c3267 < 1701 417.1594 0.0045797824 0.0002162076 --- > 1701 417.1594 0.0045797825 0.0002162076 3344c3344 < 1778 432.1987 0.0040945785 0.0001889172 --- > 1778 432.1987 0.0040945786 0.0001889172 3354c3354 < 1788 434.0939 0.0040673020 0.0001871075 --- > 1788 434.0939 0.0040673021 0.0001871075 3414c3414 < 1848 445.0458 0.0028694763 0.0001297507 --- > 1848 445.0458 0.0028694764 0.0001297507 3433c3433 < 1867 448.4709 0.0030172061 0.0001356876 --- > 1867 448.4709 0.0030172062 0.0001356876 3455c3455 < 1889 452.2238 0.0030351532 0.0001356747 --- > 1889 452.2238 0.0030351532 0.0001356748 3507c3507 < 1941 460.7188 0.0028129981 0.0001240209 --- > 1941 460.7188 0.0028129981 0.0001240210 3685c3685 < 2119 486.6367 0.0013327238 0.0000562593 --- > 2119 486.6367 0.0013327239 0.0000562593 3731c3731 < 2165 491.9011 0.0019368006 0.0000810212 --- > 2165 491.9011 0.0019368007 0.0000810212 3758c3758 < 2192 494.7069 0.0014897312 0.0000620165 --- > 2192 494.7069 0.0014897313 0.0000620165 3834c3834 < 2268 502.4449 0.0014460597 0.0000593884 --- > 2268 502.4449 0.0014460598 0.0000593884 3902c3902 < 2336 508.7901 0.0015441246 0.0000627070 --- > 2336 508.7901 0.0015441247 0.0000627070 4085c4085 < 2519 523.9648 0.0012936127 0.0000511160 --- > 2519 523.9648 0.0012936128 0.0000511160 4109c4109 < 2543 525.8343 0.0010484353 0.0000412867 --- > 2543 525.8343 0.0010484354 0.0000412867 4400c4400 < 2834 552.0645 0.0005816922 0.0000218118 --- > 2834 552.0645 0.0005816923 0.0000218118 4496c4496 < 2930 567.9689 0.0000903826 0.0000032868 --- > 2930 567.9689 0.0000903825 0.0000032868 4592c4592 < Lorentzian broadening factor = 5.0000 --- > Broadening factor = 5.0000 4597c4597 < 0.00000 |*************** 0.011 --- > 0.00000 |* 0.001 4600,4610c4600,4610 < 29.94931 | 0.000 < 39.93242 |* 0.001 < 49.91552 |** 0.001 < 59.89863 |********** 0.007 < 69.88173 |****** 0.005 < 79.86484 |************ 0.009 < 89.84794 |************* 0.009 < 99.83105 |*************************** 0.019 < 109.81415 |********************** 0.015 < 119.79726 |********************* 0.015 < 129.78036 |******************************** 0.023 --- > 29.94931 |* 0.001 > 39.93242 |*** 0.003 > 49.91552 |**** 0.003 > 59.89863 |******** 0.006 > 69.88173 |******** 0.006 > 79.86484 |*********** 0.008 > 89.84794 |***************** 0.012 > 99.83105 |********************* 0.015 > 109.81415 |*********************** 0.016 > 119.79726 |************************** 0.018 > 129.78036 |******************************** 0.022 4612,4626c4612,4626 < 149.74657 |******************************************* 0.031 < 159.72968 |****************************************** 0.029 < 169.71278 |************************************** 0.027 < 179.69589 |*************************************** 0.027 < 189.67899 |************************************* 0.026 < 199.66210 |******************************** 0.023 < 209.64520 |****************************** 0.021 < 219.62831 |************************ 0.017 < 229.61141 |********************** 0.016 < 239.59452 |********** 0.007 < 249.57762 |*** 0.002 < 259.56073 |************ 0.009 < 269.54383 |********* 0.007 < 279.52694 |******* 0.005 < 289.51004 |************** 0.010 --- > 149.74657 |************************************* 0.026 > 159.72968 |**************************************** 0.027 > 169.71278 |*************************************** 0.027 > 179.69589 |************************************** 0.026 > 189.67899 |************************************* 0.025 > 199.66210 |************************************ 0.024 > 209.64520 |********************************** 0.024 > 219.62831 |****************************** 0.021 > 229.61141 |*********************** 0.016 > 239.59452 |************* 0.009 > 249.57762 |********** 0.007 > 259.56073 |************ 0.008 > 269.54383 |************* 0.009 > 279.52694 |************** 0.010 > 289.51004 |************* 0.009 4628,4652c4628,4652 < 309.47625 |******************* 0.014 < 319.45936 |*********************** 0.016 < 329.44246 |******************** 0.014 < 339.42557 |****************** 0.013 < 349.40867 |************************* 0.018 < 359.39178 |******************** 0.014 < 369.37488 |*********** 0.008 < 379.35799 |************************ 0.017 < 389.34109 |****************** 0.013 < 399.32420 |********************* 0.015 < 409.30730 |***************** 0.012 < 419.29041 |********************* 0.015 < 429.27351 |***************************** 0.021 < 439.25662 |************************** 0.019 < 449.23972 |*********************** 0.016 < 459.22283 |******************************* 0.022 < 469.20593 |***************************** 0.021 < 479.18904 |*********************************** 0.025 < 489.17214 |***************************************** 0.029 < 499.15525 |*************************************************** 0.036 < 509.13835 |****************************************************** 0.038 < 519.12145 |****************************************************** 0.038 < 529.10456 |************************************************************ 0.042 < 539.08766 |********************************************************* 0.040 < 549.07077 |***************************************** 0.029 --- > 309.47625 |***************** 0.012 > 319.45936 |******************* 0.013 > 329.44246 |******************* 0.013 > 339.42557 |******************** 0.014 > 349.40867 |******************* 0.013 > 359.39178 |******************* 0.013 > 369.37488 |******************* 0.013 > 379.35799 |******************** 0.014 > 389.34109 |******************** 0.014 > 399.32420 |********************* 0.014 > 409.30730 |********************** 0.015 > 419.29041 |************************ 0.017 > 429.27351 |************************* 0.017 > 439.25662 |*************************** 0.018 > 449.23972 |**************************** 0.019 > 459.22283 |****************************** 0.021 > 469.20593 |******************************* 0.021 > 479.18904 |************************************ 0.025 > 489.17214 |****************************************** 0.029 > 499.15525 |************************************************ 0.033 > 509.13835 |****************************************************** 0.037 > 519.12145 |*********************************************************** 0.040 > 529.10456 |************************************************************ 0.041 > 539.08766 |***************************************************** 0.036 > 549.07077 |********************************************* 0.031 4654,4660c4654,4660 < 569.03698 |****** 0.005 < 579.02008 |************ 0.009 < 589.00319 |*** 0.003 < 598.98629 |******** 0.006 < 608.96940 | 0.000 < 618.95250 | 0.000 < 628.93561 | 0.000 --- > 569.03698 |**************** 0.011 > 579.02008 |*********** 0.008 > 589.00319 |******* 0.005 > 598.98629 |***** 0.004 > 608.96940 |* 0.001 > 618.95250 |** 0.002 > 628.93561 |* 0.001 5677c5677 < Time to end of properties = 20.8505 seconds --- > Time to end of properties = 384.6596 seconds 5680c5680 < Peak dynamic memory used = 148.26 MB --- > Peak dynamic memory used = 147.83 MB 5688,5690c5688,5690 < Calculation of real space energy and derivatives 0.3108 < Calculation of three-body energy and derivatives 1.2436 < Calculation of phonons 17.4275 --- > Calculation of real space energy and derivatives 0.4162 > Calculation of three-body energy and derivatives 1.6463 > Calculation of phonons 371.9809 5693c5693 < Total CPU time 20.8505 --- > Total CPU time 384.6596 5700c5700 < Job Finished at 15:30.57 21st December 2016 --- > Job Finished at 15:12.21 11th September 2013 example53.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.2 * Last modified = 7th October 2013 * 18c18 < Job Started at 15:30.57 21st December 2016 --- > Job Started at 15:59.19 7th October 2013 22c22 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 183c183 < Cycle: 0 Energy: -386.181092 Gnorm: 0.750280 CPU: 0.007 --- > Cycle: 0 Energy: -386.181092 Gnorm: 0.750280 CPU: 0.006 186,188c186,188 < Cycle: 2 Energy: -386.224259 Gnorm: 0.115989 CPU: 0.012 < Cycle: 3 Energy: -386.224931 Gnorm: 0.030540 CPU: 0.014 < Cycle: 4 Energy: -386.224950 Gnorm: 0.002409 CPU: 0.016 --- > Cycle: 2 Energy: -386.224259 Gnorm: 0.115989 CPU: 0.013 > Cycle: 3 Energy: -386.224931 Gnorm: 0.030540 CPU: 0.016 > Cycle: 4 Energy: -386.224950 Gnorm: 0.002409 CPU: 0.019 202,203c202,203 < Monopole - monopole (real) = -108.17585088 eV < Monopole - monopole (recip)= -384.85932651 eV --- > Monopole - monopole (real) = -108.17585089 eV > Monopole - monopole (recip)= -384.85932650 eV 640a641,642 > K direction for n-a correction at gamma = 1.00000 1.00000 1.00000 > 653c655 < Frequency 0.0000 0.0000 0.0000 146.5854 146.5854 231.6449 --- > Frequency -0.0000 -0.0000 0.0000 146.5854 146.6617 231.6449 660,686c662,688 < 1 x 0.385122 -0.084334 0.019766 -0.049408 0.085578 -0.261790 < 1 y 0.081441 0.383222 0.048269 0.104343 0.060242 -0.000000 < 1 z 0.029501 0.043014 -0.391282 -0.028339 -0.016362 0.000000 < 2 x 0.385122 -0.084334 0.019766 0.115068 -0.009383 0.130896 < 2 y 0.081441 0.383222 0.048269 0.009382 -0.104234 -0.226717 < 2 z 0.029501 0.043014 -0.391282 0.028340 -0.016362 0.000000 < 3 x 0.385122 -0.084334 0.019766 -0.049409 -0.104343 0.130895 < 3 y 0.081441 0.383222 0.048269 -0.085578 0.060243 0.226717 < 3 z 0.029501 0.043014 -0.391282 -0.000000 0.032724 0.000000 < 4 x 0.290658 -0.063648 0.014918 -0.161068 0.197783 -0.058457 < 4 y 0.061465 0.289224 0.036429 0.071635 0.350853 0.291810 < 4 z 0.022265 0.032463 -0.295307 0.123283 0.334913 0.209353 < 5 x 0.290658 -0.063648 0.014918 0.339535 0.217387 -0.223486 < 5 y 0.061465 0.289224 0.036429 0.091240 -0.149749 -0.196530 < 5 z 0.022265 0.032463 -0.295307 -0.351685 -0.060690 0.209353 < 6 x 0.290658 -0.063648 0.014918 0.106211 -0.225949 0.281943 < 6 y 0.061465 0.289224 0.036429 -0.352097 0.083574 -0.095280 < 6 z 0.022265 0.032463 -0.295307 0.228401 -0.274223 0.209353 < 7 x 0.290658 -0.063648 0.014918 -0.090750 0.238382 -0.058458 < 7 y 0.061465 0.289224 0.036429 0.339666 -0.113391 -0.291811 < 7 z 0.022265 0.032463 -0.295307 0.351686 -0.060692 -0.209354 < 8 x 0.290658 -0.063648 0.014918 -0.358033 -0.185350 -0.223487 < 8 y 0.061465 0.289224 0.036429 -0.084066 0.153892 0.196531 < 8 z 0.022265 0.032463 -0.295307 -0.228404 -0.274223 -0.209354 < 9 x 0.290658 -0.063648 0.014918 0.142572 -0.204958 0.281945 < 9 y 0.061465 0.289224 0.036429 -0.103674 -0.346712 0.095280 < 9 z 0.022265 0.032463 -0.295307 -0.123282 0.334915 -0.209354 --- > 1 x 0.373398 0.105280 0.072884 -0.049408 0.085578 -0.261790 > 1 y -0.115277 0.374203 0.050053 0.104343 0.060242 -0.000000 > 1 z 0.055742 0.068631 -0.384713 -0.028339 -0.016362 0.000000 > 2 x 0.373398 0.105280 0.072884 0.115068 -0.009382 0.130896 > 2 y -0.115277 0.374203 0.050053 0.009382 -0.104234 -0.226717 > 2 z 0.055742 0.068631 -0.384713 0.028340 -0.016362 0.000000 > 3 x 0.373398 0.105280 0.072884 -0.049408 -0.104343 0.130895 > 3 y -0.115277 0.374203 0.050053 -0.085578 0.060243 0.226717 > 3 z 0.055742 0.068631 -0.384713 -0.000000 0.032724 0.000000 > 4 x 0.281810 0.079456 0.055007 -0.161068 0.197783 -0.058457 > 4 y -0.087001 0.282417 0.037776 0.071634 0.350853 0.291810 > 4 z 0.042070 0.051797 -0.290350 0.123282 0.334913 0.209353 > 5 x 0.281810 0.079456 0.055007 0.339534 0.217389 -0.223486 > 5 y -0.087001 0.282417 0.037776 0.091240 -0.149749 -0.196530 > 5 z 0.042070 0.051797 -0.290350 -0.351685 -0.060691 0.209353 > 6 x 0.281810 0.079456 0.055007 0.106212 -0.225949 0.281943 > 6 y -0.087001 0.282417 0.037776 -0.352097 0.083573 -0.095280 > 6 z 0.042070 0.051797 -0.290350 0.228402 -0.274222 0.209353 > 7 x 0.281810 0.079456 0.055007 -0.090751 0.238381 -0.058458 > 7 y -0.087001 0.282417 0.037776 0.339667 -0.113389 -0.291811 > 7 z 0.042070 0.051797 -0.290350 0.351686 -0.060690 -0.209354 > 8 x 0.281810 0.079456 0.055007 -0.358032 -0.185352 -0.223487 > 8 y -0.087001 0.282417 0.037776 -0.084067 0.153892 0.196531 > 8 z 0.042070 0.051797 -0.290350 -0.228403 -0.274224 -0.209354 > 9 x 0.281810 0.079456 0.055007 0.142572 -0.204957 0.281945 > 9 y -0.087001 0.282417 0.037776 -0.103672 -0.346713 0.095280 > 9 z 0.042070 0.051797 -0.290350 -0.123284 0.334915 -0.209354 689c691 < Frequency 271.5111 271.5111 326.8966 339.7305 398.1175 398.1175 --- > Frequency 271.5111 274.9174 332.1997 339.7305 398.1175 401.8669 694c696 < Raman Intsty 0.0506 0.0169 0.0000 0.0000 1.5081 0.5028 --- > Raman Intsty 0.0506 0.0167 0.0000 0.0000 1.5081 0.4980 696,722c698,724 < 1 x 0.007613 0.013186 0.000014 0.396741 0.061616 -0.106713 < 1 y -0.135094 0.077994 -0.062577 0.000003 -0.275257 -0.158930 < 1 z 0.168111 -0.097057 0.187575 -0.000006 -0.182551 -0.105404 < 2 x -0.120800 -0.060955 0.054186 -0.198373 -0.269191 0.084266 < 2 y -0.060953 -0.050418 0.031300 0.343587 -0.084279 0.171877 < 2 z -0.168109 -0.097060 0.187575 -0.000006 0.182558 -0.105392 < 3 x 0.007615 -0.135093 -0.054200 -0.198368 0.061605 0.275264 < 3 y 0.013185 0.077996 0.031276 -0.343589 0.106719 -0.158919 < 3 z -0.000002 0.194116 0.187575 -0.000006 -0.000007 0.210795 < 4 x 0.347621 -0.313196 -0.206828 0.187820 0.301652 -0.045617 < 4 y 0.195344 -0.043031 -0.298149 0.055864 -0.109874 0.067492 < 4 z 0.165635 0.125829 -0.124261 0.222650 -0.251909 0.282576 < 5 x 0.339383 0.200100 0.361619 -0.142289 0.058703 -0.030393 < 5 y -0.317952 -0.051269 -0.030044 0.134725 -0.094650 0.310442 < 5 z 0.026154 -0.206358 -0.124261 0.222650 -0.118763 -0.359448 < 6 x -0.101026 -0.063682 -0.154791 -0.045530 0.193362 0.172396 < 6 y -0.054170 -0.491678 0.328193 -0.190589 0.108138 0.175783 < 6 z -0.191789 0.080529 -0.124261 0.222650 0.370672 0.076872 < 7 x -0.445049 0.144440 0.206839 0.187805 -0.111304 -0.284056 < 7 y 0.134940 -0.147653 -0.298152 -0.055844 0.003524 -0.128899 < 7 z -0.026150 -0.206357 -0.124276 -0.222643 0.118789 -0.359441 < 8 x 0.003591 0.393963 -0.361627 -0.142265 -0.003027 -0.066038 < 8 y -0.114583 0.300987 -0.030052 -0.134722 0.221541 -0.237177 < 8 z 0.191786 0.080532 -0.124276 -0.222643 -0.370680 0.076846 < 9 x -0.004636 -0.119333 0.154787 -0.045541 -0.245974 -0.081276 < 9 y 0.398713 0.292760 0.328204 0.190566 0.206304 0.005771 < 9 z -0.165636 0.125825 -0.124276 -0.222643 0.251891 0.282595 --- > 1 x 0.007613 0.013186 0.000014 0.396741 -0.061614 -0.106714 > 1 y -0.135090 0.078002 -0.062577 0.000003 0.275259 -0.158926 > 1 z 0.168105 -0.097066 0.187575 -0.000006 0.182552 -0.105401 > 2 x -0.120803 -0.060948 0.054186 -0.198373 0.269190 0.084269 > 2 y -0.060956 -0.050415 0.031300 0.343587 0.084277 0.171878 > 2 z -0.168114 -0.097051 0.187575 -0.000006 -0.182556 -0.105394 > 3 x 0.007607 -0.135093 -0.054200 -0.198368 -0.061608 0.275263 > 3 y 0.013189 0.077995 0.031276 -0.343589 -0.106717 -0.158920 > 3 z 0.000009 0.194116 0.187575 -0.000006 0.000004 0.210795 > 4 x 0.347604 -0.313215 -0.206828 0.187820 -0.301652 -0.045620 > 4 y 0.195342 -0.043042 -0.298149 0.055864 0.109874 0.067494 > 4 z 0.165641 0.125820 -0.124261 0.222650 0.251906 0.282579 > 5 x 0.339394 0.200082 0.361619 -0.142289 -0.058702 -0.030393 > 5 y -0.317955 -0.051252 -0.030044 0.134725 0.094647 0.310443 > 5 z 0.026143 -0.206360 -0.124261 0.222650 0.118767 -0.359446 > 6 x -0.101029 -0.063677 -0.154791 -0.045530 -0.193364 0.172394 > 6 y -0.054197 -0.491675 0.328193 -0.190589 -0.108140 0.175781 > 6 z -0.191784 0.080540 -0.124261 0.222650 -0.370673 0.076868 > 7 x -0.445042 0.144464 0.206839 0.187805 0.111308 -0.284054 > 7 y 0.134932 -0.147661 -0.298152 -0.055844 -0.003522 -0.128899 > 7 z -0.026161 -0.206356 -0.124276 -0.222643 -0.118785 -0.359443 > 8 x 0.003612 0.393963 -0.361627 -0.142265 0.003028 -0.066038 > 8 y -0.114567 0.300993 -0.030052 -0.134722 -0.221539 -0.237180 > 8 z 0.191790 0.080522 -0.124276 -0.222643 0.370679 0.076851 > 9 x -0.004642 -0.119332 0.154787 -0.045541 0.245975 -0.081273 > 9 y 0.398729 0.292739 0.328204 0.190566 -0.206304 0.005768 > 9 z -0.165629 0.125834 -0.124276 -0.222643 -0.251894 0.282592 725c727 < Frequency 440.4129 440.4129 467.7397 508.9876 718.7582 718.7582 --- > Frequency 440.4129 467.7397 484.0498 527.2841 718.7582 720.7408 730c732 < Raman Intsty 0.0148 0.0445 0.0000 0.0000 0.0056 0.0168 --- > Raman Intsty 0.0148 0.0419 0.0000 0.0000 0.0056 0.0167 732,758c734,760 < 1 x 0.190385 0.109918 -0.173791 -0.000001 0.097925 -0.056537 < 1 y -0.141535 0.245154 0.000001 -0.132049 0.103102 0.178578 < 1 z -0.083896 0.145320 -0.000001 0.220415 -0.299586 -0.518905 < 2 x 0.217771 0.157346 0.086895 0.114358 -0.040326 0.182922 < 2 y -0.094107 0.217768 -0.150507 0.066024 -0.136356 0.040327 < 2 z -0.083902 -0.145316 -0.000001 0.220415 -0.299592 0.518902 < 3 x 0.245153 0.109915 0.086896 -0.114357 -0.178578 -0.056537 < 3 y -0.141538 0.190387 0.150507 0.066025 0.103102 -0.097925 < 3 z 0.167799 -0.000004 -0.000001 0.220415 0.599178 0.000004 < 4 x -0.249794 -0.021941 0.340263 0.325109 0.194045 -0.011199 < 4 y -0.147787 -0.207585 0.103710 -0.081478 -0.146957 0.214113 < 4 z 0.161761 -0.317881 -0.158204 -0.146027 -0.044121 -0.137868 < 5 x -0.291631 0.123632 -0.259946 -0.091993 -0.170859 0.063720 < 5 y -0.002214 -0.165747 0.242821 0.322292 -0.221877 -0.150790 < 5 z 0.194413 0.299030 -0.158204 -0.146027 -0.097336 0.107144 < 6 x -0.144643 0.087078 -0.080316 -0.233117 -0.053289 -0.289756 < 6 y -0.038768 -0.312736 -0.346531 -0.240814 0.131599 -0.033221 < 6 z -0.356174 0.018852 -0.158204 -0.146027 0.141457 0.030724 < 7 x -0.143901 -0.205354 0.340269 -0.325105 0.106721 -0.162447 < 7 y 0.253667 0.024190 -0.103709 -0.081480 0.258905 -0.020212 < 7 z 0.194406 -0.299030 0.158205 -0.146023 -0.097336 -0.107141 < 8 x -0.038753 -0.314374 -0.259949 0.091989 -0.140612 0.116107 < 8 y 0.144647 -0.080958 -0.242827 0.322289 -0.019649 -0.267545 < 8 z -0.356171 -0.018845 0.158205 -0.146023 0.141455 -0.030725 < 9 x 0.003087 -0.168803 -0.080320 0.233116 0.224290 0.191027 < 9 y 0.290218 -0.122799 0.346536 -0.240809 -0.094569 0.097357 < 9 z 0.161765 0.317876 0.158205 -0.146023 -0.044119 0.137866 --- > 1 x 0.190385 0.109919 -0.173791 -0.000001 0.097924 -0.056539 > 1 y -0.141537 0.245153 0.000001 -0.132049 0.103105 0.178576 > 1 z -0.083897 0.145319 -0.000001 0.220415 -0.299593 -0.518901 > 2 x 0.217771 0.157348 0.086895 0.114358 -0.040324 0.182922 > 2 y -0.094108 0.217768 -0.150507 0.066024 -0.136356 0.040328 > 2 z -0.083902 -0.145317 -0.000001 0.220415 -0.299585 0.518906 > 3 x 0.245152 0.109917 0.086896 -0.114357 -0.178579 -0.056534 > 3 y -0.141539 0.190386 0.150507 0.066025 0.103100 -0.097927 > 3 z 0.167799 -0.000002 -0.000001 0.220415 0.599178 -0.000005 > 4 x -0.249794 -0.021943 0.340263 0.325109 0.194045 -0.011202 > 4 y -0.147785 -0.207586 0.103710 -0.081478 -0.146954 0.214116 > 4 z 0.161763 -0.317880 -0.158204 -0.146027 -0.044123 -0.137867 > 5 x -0.291632 0.123630 -0.259946 -0.091993 -0.170858 0.063723 > 5 y -0.002213 -0.165747 0.242821 0.322292 -0.221879 -0.150787 > 5 z 0.194411 0.299031 -0.158204 -0.146027 -0.097335 0.107145 > 6 x -0.144643 0.087077 -0.080316 -0.233117 -0.053293 -0.289755 > 6 y -0.038766 -0.312736 -0.346531 -0.240814 0.131599 -0.033223 > 6 z -0.356174 0.018849 -0.158204 -0.146027 0.141458 0.030722 > 7 x -0.143900 -0.205355 0.340269 -0.325105 0.106719 -0.162449 > 7 y 0.253667 0.024192 -0.103709 -0.081480 0.258905 -0.020215 > 7 z 0.194408 -0.299029 0.158205 -0.146023 -0.097338 -0.107139 > 8 x -0.038751 -0.314375 -0.259949 0.091989 -0.140610 0.116109 > 8 y 0.144647 -0.080957 -0.242827 0.322289 -0.019653 -0.267545 > 8 z -0.356171 -0.018848 0.158205 -0.146023 0.141454 -0.030727 > 9 x 0.003089 -0.168803 -0.080320 0.233116 0.224293 0.191024 > 9 y 0.290219 -0.122797 0.346536 -0.240809 -0.094568 0.097358 > 9 z 0.161763 0.317877 0.158205 -0.146023 -0.044117 0.137866 761c763 < Frequency 816.3525 823.8701 823.8701 888.3889 888.4996 888.4996 --- > Frequency 818.1818 823.8701 835.6561 888.3889 888.4996 901.3241 766c768 < Raman Intsty 0.0000 1.9810 0.6603 0.0000 0.0995 0.2982 --- > Raman Intsty 0.0000 1.9810 0.6510 0.0000 0.0995 0.2940 768,769c770,771 < 1 x -0.000006 -0.320607 0.555350 0.277835 0.100002 0.057720 < 1 y -0.500364 0.250329 0.144529 -0.000019 -0.193006 0.334262 --- > 1 x -0.000006 -0.320608 0.555349 0.277835 0.100002 0.057720 > 1 y -0.500364 0.250329 0.144529 -0.000019 -0.193006 0.334261 772,775c774,777 < 2 y 0.250176 -0.152520 -0.553192 0.240621 0.009896 0.217148 < 2 z -0.197637 -0.135946 0.078491 0.000001 -0.061646 -0.106782 < 3 x -0.433325 -0.320624 -0.250319 -0.138933 0.334277 0.057747 < 3 y 0.250187 -0.555340 0.144546 -0.240603 -0.192979 0.099986 --- > 2 y 0.250176 -0.152519 -0.553192 0.240621 0.009896 0.217148 > 2 z -0.197637 -0.135946 0.078491 0.000001 -0.061646 -0.106783 > 3 x -0.433325 -0.320624 -0.250320 -0.138933 0.334277 0.057747 > 3 y 0.250187 -0.555340 0.144546 -0.240603 -0.192979 0.099985 788c790 < 7 z 0.130929 -0.061543 -0.109647 0.219630 0.018941 0.300290 --- > 7 z 0.130929 -0.061543 -0.109648 0.219630 0.018940 0.300290 790c792 < 8 y 0.040472 0.205670 -0.080236 0.225667 0.280488 -0.132581 --- > 8 y 0.040472 0.205670 -0.080236 0.225667 0.280489 -0.132581 797c799 < Frequency 903.4689 1017.0432 1017.0432 --- > Frequency 1007.2788 1017.0432 1114.0069 802c804 < Raman Intsty 0.0000 0.0127 0.0042 --- > Raman Intsty 0.0000 0.0127 0.0039 805,806c807,808 < 1 y 0.248227 0.108793 0.062812 < 1 z -0.233846 -0.342563 -0.197776 --- > 1 y 0.248227 0.108792 0.062813 > 1 z -0.233846 -0.342562 -0.197776 809c811 < 2 z -0.233846 0.342560 -0.197780 --- > 2 z -0.233846 0.342560 -0.197779 812c814 < 3 z -0.233846 0.000003 0.395556 --- > 3 z -0.233846 0.000002 0.395556 814,816c816,818 < 4 y -0.257619 -0.313680 0.167465 < 4 z 0.154917 0.271102 -0.157213 < 5 x 0.155755 0.008413 0.235046 --- > 4 y -0.257619 -0.313681 0.167465 > 4 z 0.154917 0.271102 -0.157212 > 5 x 0.155755 0.008412 0.235046 818,819c820,821 < 5 z 0.154917 0.000600 0.313387 < 6 x -0.290454 0.315092 0.215254 --- > 5 z 0.154917 0.000599 0.313387 > 6 x -0.290454 0.315091 0.215255 821c823 < 6 z 0.154917 -0.271701 -0.156174 --- > 6 z 0.154917 -0.271701 -0.156175 826c828 < 8 y 0.245472 0.243887 -0.184909 --- > 8 y 0.245472 0.243887 -0.184908 828c830 < 9 x 0.290467 -0.343964 -0.165252 --- > 9 x 0.290467 -0.343963 -0.165253 830c832 < 9 z 0.154929 -0.271105 -0.157215 --- > 9 z 0.154929 -0.271105 -0.157216 836c838 < Zero point energy = 0.861250 eV --- > Zero point energy = 0.880075 eV 839c841 < Time to end of optimisation = 0.0306 seconds --- > Time to end of optimisation = 0.0439 seconds 842c844 < Peak dynamic memory used = 0.73 MB --- > Peak dynamic memory used = 0.72 MB 850,855c852,857 < Calculation of reciprocal space energy and derivatives 0.0010 < Calculation of reciprocal space energy using symmetry 0.0011 < Calculation of real space energy and derivatives 0.0051 < Calculation of real space energy using symmetry 0.0092 < Calculation of three-body energy and derivatives 0.0009 < Calculation of phonons 0.0033 --- > Calculation of reciprocal space energy and derivatives 0.0026 > Calculation of reciprocal space energy using symmetry 0.0021 > Calculation of real space energy and derivatives 0.0101 > Calculation of real space energy using symmetry 0.0145 > Calculation of three-body energy and derivatives 0.0025 > Calculation of phonons 0.0059 857,858c859 < Calculation of matrix inversion 0.0002 < Symmetry generation of equivalent positions 0.0001 --- > Symmetry generation of equivalent positions 0.0003 860c861 < Total CPU time 0.0306 --- > Total CPU time 0.0439 867c868 < Job Finished at 15:30.57 21st December 2016 --- > Job Finished at 15:59.19 7th October 2013 example54.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.2.0 * Last modified = 16th January 2014 * 17c17 < Job Started at 15:30.57 21st December 2016 --- > Job Started at 18:24.14 22nd January 2014 21c21 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 169,179c169,179 < Cycle: 1 Energy: -24.967742 Gnorm: 0.786818 CPU: 0.008 < Cycle: 2 Energy: -25.890160 Gnorm: 0.268612 CPU: 0.008 < Cycle: 3 Energy: -26.085415 Gnorm: 0.200685 CPU: 0.008 < Cycle: 4 Energy: -26.393591 Gnorm: 0.217267 CPU: 0.008 < Cycle: 5 Energy: -26.443941 Gnorm: 0.177891 CPU: 0.008 < Cycle: 6 Energy: -26.479845 Gnorm: 0.067925 CPU: 0.009 < Cycle: 7 Energy: -26.492501 Gnorm: 0.020137 CPU: 0.009 < Cycle: 8 Energy: -26.493506 Gnorm: 0.009087 CPU: 0.009 < Cycle: 9 Energy: -26.494006 Gnorm: 0.007113 CPU: 0.009 < Cycle: 10 Energy: -26.494260 Gnorm: 0.004084 CPU: 0.009 < Cycle: 11 Energy: -26.494291 Gnorm: 0.000253 CPU: 0.009 --- > Cycle: 1 Energy: -24.967742 Gnorm: 0.786818 CPU: 0.010 > Cycle: 2 Energy: -25.890160 Gnorm: 0.268612 CPU: 0.010 > Cycle: 3 Energy: -26.085415 Gnorm: 0.200685 CPU: 0.010 > Cycle: 4 Energy: -26.393591 Gnorm: 0.217267 CPU: 0.011 > Cycle: 5 Energy: -26.443941 Gnorm: 0.177891 CPU: 0.012 > Cycle: 6 Energy: -26.479845 Gnorm: 0.067925 CPU: 0.013 > Cycle: 7 Energy: -26.492501 Gnorm: 0.020137 CPU: 0.013 > Cycle: 8 Energy: -26.493506 Gnorm: 0.009087 CPU: 0.014 > Cycle: 9 Energy: -26.494006 Gnorm: 0.007113 CPU: 0.014 > Cycle: 10 Energy: -26.494260 Gnorm: 0.004084 CPU: 0.015 > Cycle: 11 Energy: -26.494291 Gnorm: 0.000253 CPU: 0.016 277c277 < Time to end of optimisation = 0.0097 seconds --- > Time to end of optimisation = 0.0167 seconds 288,289c288,289 < Calculation of reaxFF energy and derivatives 0.0023 < Electronegativity equalisation 0.0019 --- > Calculation of reaxFF energy and derivatives 0.0094 > Electronegativity equalisation 0.0004 291c291 < Total CPU time 0.0097 --- > Total CPU time 0.0167 295c295 < Job Finished at 15:30.57 21st December 2016 --- > Job Finished at 18:24.14 22nd January 2014 example55.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.3.0 * Last modified = 9th September 2014 * 16c16 < Job Started at 15:30.57 21st December 2016 --- > Job Started at 15:59.40 9th September 2014 20c20 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 111,113c111 < Maximum range for interatomic potentials = 8.000000 Angstroms < < Taper potentials to zero over 8.0000 Angstroms using M-D-F --- > Maximum range for interatomic potentials = 100000.000000 Angstroms 122,124c120,122 < Cu c Cu c Baskes 3.54 0.940 0.00 0.000 8.000 < 5.15 2.55 12.0 < 1.00 0.500E-01 0.00 --- > Cu c Cu c Baskes 3.54 0.940 0.00 0.000 4.000 > 5.15 2.55 12.0 > 1.00 0.500E-01 0.00 213,216c211,214 < Cycle: 0 Energy: -3.353130 Gnorm: 6.994511 CPU: 0.011 < Cycle: 1 Energy: -3.503098 Gnorm: 2.849277 CPU: 0.025 < Cycle: 2 Energy: -3.539835 Gnorm: 0.177086 CPU: 0.031 < Cycle: 3 Energy: -3.540000 Gnorm: 0.000468 CPU: 0.037 --- > Cycle: 0 Energy: -3.353130 Gnorm: 6.994511 CPU: 0.015 > Cycle: 1 Energy: -3.503098 Gnorm: 2.849277 CPU: 0.020 > Cycle: 2 Energy: -3.539835 Gnorm: 0.177086 CPU: 0.023 > Cycle: 3 Energy: -3.540000 Gnorm: 0.000468 CPU: 0.026 317,321c315,319 < 1 176.1399 124.9094 124.9094 0.0000 -0.0000 0.0000 < 2 124.9094 176.1399 124.9094 0.0000 -0.0000 0.0000 < 3 124.9094 124.9094 176.1399 0.0000 -0.0000 0.0000 < 4 0.0000 0.0000 0.0000 81.7691 0.0000 0.0000 < 5 -0.0000 -0.0000 -0.0000 0.0000 81.7691 0.0000 --- > 1 176.1399 124.9094 124.9094 0.0000 0.0000 0.0000 > 2 124.9094 176.1399 124.9094 0.0000 0.0000 0.0000 > 3 124.9094 124.9094 176.1399 0.0000 0.0000 0.0000 > 4 0.0000 0.0000 0.0000 81.7691 -0.0000 0.0000 > 5 0.0000 0.0000 0.0000 -0.0000 81.7691 0.0000 332c330 < 2 -0.005724 0.013796 -0.005724 -0.000000 0.000000 0.000000 --- > 2 -0.005724 0.013796 -0.005724 0.000000 -0.000000 -0.000000 334,336c332,334 < 4 0.000000 -0.000000 -0.000000 0.012230 -0.000000 -0.000000 < 5 0.000000 0.000000 -0.000000 -0.000000 0.012230 -0.000000 < 6 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.012230 --- > 4 0.000000 0.000000 -0.000000 0.012230 0.000000 -0.000000 > 5 0.000000 -0.000000 -0.000000 0.000000 0.012230 -0.000000 > 6 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.012230 401c399 < Time to end of optimisation = 0.1212 seconds --- > Time to end of optimisation = 0.0757 seconds 404c402 < Peak dynamic memory used = 0.55 MB --- > Peak dynamic memory used = 0.50 MB 412,415c410,413 < Calculation of real space energy and derivatives 0.0716 < Calculation of real space energy using symmetry 0.0312 < Calculation of many-body energy and derivatives 0.0112 < Symmetry generation of equivalent positions 0.0024 --- > Calculation of real space energy and derivatives 0.0225 > Calculation of real space energy using symmetry 0.0128 > Calculation of many-body energy and derivatives 0.0257 > Symmetry generation of equivalent positions 0.0069 417c415 < Total CPU time 0.1212 --- > Total CPU time 0.0758 421c419 < Job Finished at 15:30.57 21st December 2016 --- > Job Finished at 15:59.40 9th September 2014 example56.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.3.0 * Last modified = 15th September 2014 * 14c14 < Job Started at 15:30.57 21st December 2016 --- > Job Started at 08:33.12 16th September 2014 18c18 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 121c121 < Time to end of gradients = 0.0038 seconds --- > Time to end of gradients = 0.0029 seconds 133c133 < Total CPU time 0.0038 --- > Total CPU time 0.0029 137c137 < Job Finished at 15:30.57 21st December 2016 --- > Job Finished at 08:33.12 16th September 2014 example5.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 15c15 < Job Started at 15:30.57 21st December 2016 --- > Job Started at 09:00.37 29th July 2013 19c19 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 210,212c210,212 < 1 Mg x 1.9975 0.0000 -0.0000 < y 0.0000 1.9975 -0.0000 < z -0.0000 -0.0000 1.9975 --- > 1 Mg x 1.9975 0.0000 0.0000 > y 0.0000 1.9975 0.0000 > z 0.0000 0.0000 1.9975 231,232c231,232 < y -0.0000 -1.9975 0.0000 < z 0.0000 0.0000 -1.9975 --- > y -0.0000 -1.9975 -0.0000 > z 0.0000 -0.0000 -1.9975 251,256c251,256 < 1 372.0647 162.8690 162.8690 -0.0000 -0.0000 0.0000 < 2 162.8690 372.0647 162.8690 -0.0000 -0.0000 0.0000 < 3 162.8690 162.8690 372.0647 -0.0000 0.0000 0.0000 < 4 -0.0000 -0.0000 -0.0000 162.8714 0.0000 0.0000 < 5 -0.0000 -0.0000 0.0000 0.0000 162.8714 0.0000 < 6 0.0000 0.0000 0.0000 0.0000 0.0000 162.8714 --- > 1 372.0647 162.8690 162.8690 0.0000 -0.0000 0.0000 > 2 162.8690 372.0647 162.8690 -0.0000 0.0000 0.0000 > 3 162.8690 162.8690 372.0647 0.0000 0.0000 -0.0000 > 4 0.0000 -0.0000 0.0000 162.8714 -0.0000 0.0000 > 5 -0.0000 0.0000 0.0000 -0.0000 162.8714 0.0000 > 6 0.0000 0.0000 -0.0000 0.0000 0.0000 162.8714 266,270c266,270 < 2 -0.001116 0.003664 -0.001116 0.000000 0.000000 -0.000000 < 3 -0.001116 -0.001116 0.003664 0.000000 -0.000000 -0.000000 < 4 -0.000000 0.000000 0.000000 0.006140 -0.000000 -0.000000 < 5 0.000000 0.000000 -0.000000 -0.000000 0.006140 -0.000000 < 6 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.006140 --- > 2 -0.001116 0.003664 -0.001116 0.000000 -0.000000 -0.000000 > 3 -0.001116 -0.001116 0.003664 -0.000000 -0.000000 0.000000 > 4 -0.000000 0.000000 -0.000000 0.006140 0.000000 -0.000000 > 5 0.000000 -0.000000 -0.000000 0.000000 0.006140 -0.000000 > 6 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.006140 303c303 < z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 --- > z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 314c314 < z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 --- > z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 395c395 < 338.48203 |************************************************************ 0.062 --- > 338.48203 |************************************************************ 0.063 398c398 < 376.09115 |************************************************************ 0.062 --- > 376.09115 |************************************************************ 0.063 401,402c401,402 < 413.70026 |************************************************************ 0.062 < 426.23664 |************************************************************ 0.062 --- > 413.70026 |************************************************************ 0.063 > 426.23664 |************************************************************ 0.063 478c478 < Time to end of properties = 0.1379 seconds --- > Time to end of properties = 0.1942 seconds 481c481 < Peak dynamic memory used = 0.56 MB --- > Peak dynamic memory used = 0.55 MB 489,491c489,491 < Calculation of reciprocal space energy and derivatives 0.0326 < Calculation of real space energy and derivatives 0.0941 < Calculation of phonons 0.1272 --- > Calculation of reciprocal space energy and derivatives 0.0905 > Calculation of real space energy and derivatives 0.0912 > Calculation of phonons 0.1879 492a493 > Calculation of matrix inversion 0.0004 494c495 < Total CPU time 0.1380 --- > Total CPU time 0.1942 498c499 < Job Finished at 15:30.57 21st December 2016 --- > Job Finished at 09:00.37 29th July 2013 example6.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 20c20 < Job Started at 15:30.57 21st December 2016 --- > Job Started at 09:00.37 29th July 2013 24c24 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 179c179 < Cycle: 0 Energy: -40.780052 Gnorm: 3.180029 CPU: 0.006 --- > Cycle: 0 Energy: -40.780052 Gnorm: 3.180029 CPU: 0.005 284,285c284,285 < 1 342.5547 180.2137 180.2137 -0.0000 0.0000 0.0000 < 2 180.2137 342.5547 180.2137 0.0000 0.0000 -0.0000 --- > 1 342.5547 180.2137 180.2137 -0.0000 -0.0000 -0.0000 > 2 180.2137 342.5547 180.2137 0.0000 -0.0000 -0.0000 287,289c287,289 < 4 -0.0000 0.0000 0.0000 180.2137 -0.0000 0.0000 < 5 0.0000 0.0000 -0.0000 -0.0000 180.2137 -0.0000 < 6 0.0000 -0.0000 -0.0000 0.0000 -0.0000 180.2137 --- > 4 -0.0000 0.0000 0.0000 180.2137 -0.0000 -0.0000 > 5 -0.0000 -0.0000 -0.0000 -0.0000 180.2137 -0.0000 > 6 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 180.2137 298c298 < 1 0.004581 -0.001579 -0.001579 0.000000 -0.000000 -0.000000 --- > 1 0.004581 -0.001579 -0.001579 0.000000 0.000000 -0.000000 301,303c301,303 < 4 0.000000 -0.000000 -0.000000 0.005549 0.000000 -0.000000 < 5 -0.000000 -0.000000 0.000000 0.000000 0.005549 0.000000 < 6 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.005549 --- > 4 0.000000 -0.000000 -0.000000 0.005549 0.000000 0.000000 > 5 0.000000 -0.000000 0.000000 0.000000 0.005549 0.000000 > 6 -0.000000 0.000000 0.000000 0.000000 0.000000 0.005549 334,336c334,336 < x -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 < y -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 < z -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 --- > x -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 > y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 > z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 345,347c345,347 < x 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 < y -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 < z -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 --- > x -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 > y 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 > z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 366,368c366,368 < x 2.16136 -0.00000 -0.00000 < y -0.00000 2.16136 0.00000 < z -0.00000 0.00000 2.16136 --- > x 2.16136 0.00000 0.00000 > y 0.00000 2.16136 -0.00000 > z 0.00000 -0.00000 2.16136 384c384 < Time to end of optimisation = 0.0096 seconds --- > Time to end of optimisation = 0.0108 seconds 534c534 < Cycle: 0 Defect Energy: 17.025484 Gnorm: 16.225731 CPU: 0.018 --- > Cycle: 0 Defect Energy: 17.025484 Gnorm: 16.225731 CPU: 0.020 536,545c536,545 < Cycle: 1 Defect Energy: 14.895717 Gnorm: 0.720784 CPU: 0.022 < Cycle: 2 Defect Energy: 14.895680 Gnorm: 0.508714 CPU: 0.024 < Cycle: 3 Defect Energy: 14.896232 Gnorm: 0.356228 CPU: 0.025 < Cycle: 4 Defect Energy: 14.896898 Gnorm: 0.249399 CPU: 0.026 < Cycle: 5 Defect Energy: 14.897501 Gnorm: 0.174598 CPU: 0.027 < Cycle: 6 Defect Energy: 14.897989 Gnorm: 0.122227 CPU: 0.028 < Cycle: 7 Defect Energy: 14.898364 Gnorm: 0.085563 CPU: 0.029 < Cycle: 8 Defect Energy: 14.898643 Gnorm: 0.059897 CPU: 0.030 < Cycle: 9 Defect Energy: 14.898846 Gnorm: 0.041929 CPU: 0.031 < Cycle: 10 Defect Energy: 14.898992 Gnorm: 0.029351 CPU: 0.032 --- > Cycle: 1 Defect Energy: 14.895717 Gnorm: 0.720784 CPU: 0.025 > Cycle: 2 Defect Energy: 14.895680 Gnorm: 0.508714 CPU: 0.027 > Cycle: 3 Defect Energy: 14.896232 Gnorm: 0.356228 CPU: 0.028 > Cycle: 4 Defect Energy: 14.896898 Gnorm: 0.249399 CPU: 0.029 > Cycle: 5 Defect Energy: 14.897501 Gnorm: 0.174598 CPU: 0.030 > Cycle: 6 Defect Energy: 14.897989 Gnorm: 0.122227 CPU: 0.032 > Cycle: 7 Defect Energy: 14.898364 Gnorm: 0.085563 CPU: 0.033 > Cycle: 8 Defect Energy: 14.898643 Gnorm: 0.059897 CPU: 0.034 > Cycle: 9 Defect Energy: 14.898846 Gnorm: 0.041929 CPU: 0.035 > Cycle: 10 Defect Energy: 14.898992 Gnorm: 0.029351 CPU: 0.037 547,555c547,555 < Cycle: 11 Defect Energy: 14.899096 Gnorm: 0.020545 CPU: 0.035 < Cycle: 12 Defect Energy: 14.899169 Gnorm: 0.014382 CPU: 0.036 < Cycle: 13 Defect Energy: 14.899222 Gnorm: 0.010067 CPU: 0.037 < Cycle: 14 Defect Energy: 14.899258 Gnorm: 0.007047 CPU: 0.038 < Cycle: 15 Defect Energy: 14.899284 Gnorm: 0.004933 CPU: 0.039 < Cycle: 16 Defect Energy: 14.899302 Gnorm: 0.003453 CPU: 0.040 < Cycle: 17 Defect Energy: 14.899315 Gnorm: 0.002417 CPU: 0.041 < Cycle: 18 Defect Energy: 14.899324 Gnorm: 0.001692 CPU: 0.042 < Cycle: 19 Defect Energy: 14.899330 Gnorm: 0.001184 CPU: 0.043 --- > Cycle: 11 Defect Energy: 14.899096 Gnorm: 0.020545 CPU: 0.040 > Cycle: 12 Defect Energy: 14.899169 Gnorm: 0.014382 CPU: 0.041 > Cycle: 13 Defect Energy: 14.899222 Gnorm: 0.010067 CPU: 0.042 > Cycle: 14 Defect Energy: 14.899258 Gnorm: 0.007047 CPU: 0.044 > Cycle: 15 Defect Energy: 14.899284 Gnorm: 0.004933 CPU: 0.045 > Cycle: 16 Defect Energy: 14.899302 Gnorm: 0.003453 CPU: 0.047 > Cycle: 17 Defect Energy: 14.899315 Gnorm: 0.002417 CPU: 0.048 > Cycle: 18 Defect Energy: 14.899324 Gnorm: 0.001692 CPU: 0.049 > Cycle: 19 Defect Energy: 14.899330 Gnorm: 0.001184 CPU: 0.052 658c658 < Time to end of optimisation = 0.0452 seconds --- > Time to end of optimisation = 0.0543 seconds 661c661 < Peak dynamic memory used = 1.16 MB --- > Peak dynamic memory used = 1.15 MB 669,672c669,675 < Calculation of real space energy using symmetry 0.0034 < Calculation for region 1 energy and derivatives (2-b) 0.0151 < Calculation for region 2a energy 0.0169 < Symmetry generation of equivalent positions 0.0017 --- > Calculation of reciprocal space energy and derivatives 0.0001 > Calculation of reciprocal space energy using symmetry 0.0002 > Calculation of real space energy and derivatives 0.0009 > Calculation of real space energy using symmetry 0.0046 > Calculation for region 1 energy and derivatives (2-b) 0.0202 > Calculation for region 2a energy 0.0181 > Symmetry generation of equivalent positions 0.0013 674c677 < Total CPU time 0.0452 --- > Total CPU time 0.0546 678c681 < Job Finished at 15:30.58 21st December 2016 --- > Job Finished at 09:00.37 29th July 2013 example7a.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 22c22 < Job Started at 15:30.58 21st December 2016 --- > Job Started at 09:00.37 29th July 2013 26c26 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 151,152c151,152 < y -0.0000 -2.0071 0.0000 < z 0.0000 0.0000 -2.0071 --- > y -0.0000 -2.0071 -0.0000 > z 0.0000 -0.0000 -2.0071 156c156 < z 0.0000 0.0000 -2.0071 --- > z -0.0000 0.0000 -2.0071 174,175c174,175 < 8 Mg x 2.0071 0.0000 0.0000 < y 0.0000 2.0071 0.0000 --- > 8 Mg x 2.0071 0.0000 -0.0000 > y 0.0000 2.0071 -0.0000 187c187 < 1 401.5289 192.7222 192.7222 0.0000 -0.0000 -0.0000 --- > 1 401.5289 192.7222 192.7222 0.0000 -0.0000 0.0000 190,192c190,192 < 4 0.0000 -0.0000 -0.0000 183.1294 -0.0000 -0.0000 < 5 -0.0000 -0.0000 -0.0000 -0.0000 183.1294 0.0000 < 6 -0.0000 0.0000 0.0000 -0.0000 0.0000 183.1294 --- > 4 0.0000 -0.0000 -0.0000 183.1294 0.0000 -0.0000 > 5 -0.0000 -0.0000 -0.0000 0.0000 183.1294 0.0000 > 6 0.0000 0.0000 0.0000 -0.0000 0.0000 183.1294 201,206c201,206 < 1 0.003616 -0.001173 -0.001173 -0.000000 0.000000 0.000000 < 2 -0.001173 0.003616 -0.001173 -0.000000 0.000000 -0.000000 < 3 -0.001173 -0.001173 0.003616 0.000000 0.000000 -0.000000 < 4 -0.000000 -0.000000 0.000000 0.005461 0.000000 0.000000 < 5 0.000000 0.000000 0.000000 0.000000 0.005461 -0.000000 < 6 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.005461 --- > 1 0.003616 -0.001173 -0.001173 -0.000000 0.000000 -0.000000 > 2 -0.001173 0.003616 -0.001173 0.000000 -0.000000 -0.000000 > 3 -0.001173 -0.001173 0.003616 0.000000 0.000000 0.000000 > 4 -0.000000 0.000000 0.000000 0.005461 -0.000000 0.000000 > 5 0.000000 -0.000000 0.000000 -0.000000 0.005461 -0.000000 > 6 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.005461 237,239c237,239 < x 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 < y -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 < z -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 --- > x 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 > y -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 > z 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 248,250c248,250 < x 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 < y -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 < z -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 --- > x 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 > y -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 > z -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 287c287 < Time to end of properties = 0.0066 seconds --- > Time to end of properties = 0.0062 seconds 484c484 < Cycle: 0 Defect Energy: 43.502328 Gnorm: 0.488892 CPU: 0.063 --- > Cycle: 0 Defect Energy: 43.502328 Gnorm: 0.488892 CPU: 0.068 487c487 < Cycle: 1 Defect Energy: 35.955049 Gnorm: 0.238118 CPU: 0.230 --- > Cycle: 1 Defect Energy: 35.955049 Gnorm: 0.238118 CPU: 0.276 490c490 < Cycle: 2 Defect Energy: 31.062266 Gnorm: 0.158269 CPU: 0.440 --- > Cycle: 2 Defect Energy: 31.062266 Gnorm: 0.158269 CPU: 0.534 492c492 < Cycle: 3 Defect Energy: 29.260230 Gnorm: 0.115008 CPU: 0.489 --- > Cycle: 3 Defect Energy: 29.260230 Gnorm: 0.115008 CPU: 0.614 494c494 < Cycle: 4 Defect Energy: 28.150040 Gnorm: 0.082865 CPU: 0.538 --- > Cycle: 4 Defect Energy: 28.150040 Gnorm: 0.082865 CPU: 0.693 496c496 < Cycle: 5 Defect Energy: 27.495947 Gnorm: 0.059237 CPU: 0.586 --- > Cycle: 5 Defect Energy: 27.495947 Gnorm: 0.059237 CPU: 0.771 498c498 < Cycle: 6 Defect Energy: 27.137082 Gnorm: 0.042069 CPU: 0.633 --- > Cycle: 6 Defect Energy: 27.137082 Gnorm: 0.042069 CPU: 0.849 500c500 < Cycle: 7 Defect Energy: 26.948597 Gnorm: 0.029723 CPU: 0.681 --- > Cycle: 7 Defect Energy: 26.948597 Gnorm: 0.029723 CPU: 0.929 502c502 < Cycle: 8 Defect Energy: 26.860002 Gnorm: 0.020930 CPU: 0.728 --- > Cycle: 8 Defect Energy: 26.860002 Gnorm: 0.020930 CPU: 1.008 504c504 < Cycle: 9 Defect Energy: 26.821259 Gnorm: 0.014706 CPU: 0.776 --- > Cycle: 9 Defect Energy: 26.821259 Gnorm: 0.014706 CPU: 1.086 506c506 < Cycle: 10 Defect Energy: 26.806677 Gnorm: 0.010320 CPU: 0.823 --- > Cycle: 10 Defect Energy: 26.806677 Gnorm: 0.010320 CPU: 1.164 508c508 < Cycle: 11 Defect Energy: 26.803025 Gnorm: 0.007236 CPU: 0.871 --- > Cycle: 11 Defect Energy: 26.803025 Gnorm: 0.007236 CPU: 1.243 510c510 < Cycle: 12 Defect Energy: 26.803994 Gnorm: 0.005071 CPU: 0.918 --- > Cycle: 12 Defect Energy: 26.803994 Gnorm: 0.005071 CPU: 1.323 512c512 < Cycle: 13 Defect Energy: 26.806265 Gnorm: 0.003553 CPU: 0.966 --- > Cycle: 13 Defect Energy: 26.806265 Gnorm: 0.003553 CPU: 1.402 514c514 < Cycle: 14 Defect Energy: 26.808707 Gnorm: 0.002488 CPU: 1.013 --- > Cycle: 14 Defect Energy: 26.808707 Gnorm: 0.002488 CPU: 1.479 516c516 < Cycle: 15 Defect Energy: 26.810840 Gnorm: 0.001742 CPU: 1.061 --- > Cycle: 15 Defect Energy: 26.810840 Gnorm: 0.001742 CPU: 1.557 518c518 < Cycle: 16 Defect Energy: 26.812543 Gnorm: 0.001220 CPU: 1.109 --- > Cycle: 16 Defect Energy: 26.812543 Gnorm: 0.001220 CPU: 1.636 520c520 < Cycle: 17 Defect Energy: 26.813838 Gnorm: 0.000854 CPU: 1.156 --- > Cycle: 17 Defect Energy: 26.813838 Gnorm: 0.000854 CPU: 1.714 522c522 < Cycle: 18 Defect Energy: 26.814795 Gnorm: 0.000598 CPU: 1.204 --- > Cycle: 18 Defect Energy: 26.814795 Gnorm: 0.000598 CPU: 1.791 524c524 < Cycle: 19 Defect Energy: 26.815490 Gnorm: 0.000419 CPU: 1.251 --- > Cycle: 19 Defect Energy: 26.815490 Gnorm: 0.000419 CPU: 1.869 526c526 < Cycle: 20 Defect Energy: 26.815988 Gnorm: 0.000293 CPU: 1.299 --- > Cycle: 20 Defect Energy: 26.815988 Gnorm: 0.000293 CPU: 1.947 528c528 < Cycle: 21 Defect Energy: 26.816344 Gnorm: 0.000205 CPU: 1.346 --- > Cycle: 21 Defect Energy: 26.816344 Gnorm: 0.000205 CPU: 2.026 530c530 < Cycle: 22 Defect Energy: 26.816595 Gnorm: 0.000144 CPU: 1.395 --- > Cycle: 22 Defect Energy: 26.816595 Gnorm: 0.000144 CPU: 2.104 532c532 < Cycle: 23 Defect Energy: 26.816772 Gnorm: 0.000101 CPU: 1.442 --- > Cycle: 23 Defect Energy: 26.816772 Gnorm: 0.000101 CPU: 2.182 534c534 < Cycle: 24 Defect Energy: 26.816897 Gnorm: 0.000070 CPU: 1.489 --- > Cycle: 24 Defect Energy: 26.816897 Gnorm: 0.000070 CPU: 2.260 536c536 < Cycle: 25 Defect Energy: 26.816985 Gnorm: 0.000049 CPU: 1.538 --- > Cycle: 25 Defect Energy: 26.816985 Gnorm: 0.000049 CPU: 2.343 538c538 < Cycle: 26 Defect Energy: 26.817047 Gnorm: 0.000034 CPU: 1.585 --- > Cycle: 26 Defect Energy: 26.817047 Gnorm: 0.000034 CPU: 2.421 540c540 < Cycle: 27 Defect Energy: 26.817090 Gnorm: 0.000024 CPU: 1.633 --- > Cycle: 27 Defect Energy: 26.817090 Gnorm: 0.000024 CPU: 2.498 542c542 < Cycle: 28 Defect Energy: 26.817120 Gnorm: 0.000017 CPU: 1.680 --- > Cycle: 28 Defect Energy: 26.817120 Gnorm: 0.000017 CPU: 2.577 544c544 < Cycle: 29 Defect Energy: 26.817142 Gnorm: 0.000012 CPU: 1.728 --- > Cycle: 29 Defect Energy: 26.817142 Gnorm: 0.000012 CPU: 2.655 546c546 < Cycle: 30 Defect Energy: 26.817157 Gnorm: 0.000008 CPU: 1.775 --- > Cycle: 30 Defect Energy: 26.817157 Gnorm: 0.000008 CPU: 2.733 548c548 < Cycle: 31 Defect Energy: 26.817167 Gnorm: 0.000006 CPU: 1.822 --- > Cycle: 31 Defect Energy: 26.817167 Gnorm: 0.000006 CPU: 2.811 758c758 < Time to end of optimisation = 1.8703 seconds --- > Time to end of optimisation = 2.8889 seconds 769,773c769,773 < Calculation of reciprocal space energy and derivatives 0.0002 < Calculation of real space energy and derivatives 0.0011 < Calculation for region 1 energy and derivatives (2-b) 0.6358 < Calculation for region 2a energy 1.1221 < Calculation for region 2b energy 0.0032 --- > Calculation of reciprocal space energy and derivatives 0.0003 > Calculation of real space energy and derivatives 0.0021 > Calculation for region 1 energy and derivatives (2-b) 0.7691 > Calculation for region 2a energy 1.2724 > Calculation for region 2b energy 0.0071 775c775 < Total CPU time 1.8713 --- > Total CPU time 2.8891 779c779 < Job Finished at 15:30.59 21st December 2016 --- > Job Finished at 09:00.40 29th July 2013 example7b.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 20c20 < Job Started at 15:31.00 21st December 2016 --- > Job Started at 09:00.40 29th July 2013 24c24 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 149,150c149,150 < y -0.0000 -2.0071 0.0000 < z 0.0000 0.0000 -2.0071 --- > y -0.0000 -2.0071 -0.0000 > z 0.0000 -0.0000 -2.0071 154c154 < z 0.0000 0.0000 -2.0071 --- > z -0.0000 0.0000 -2.0071 172,173c172,173 < 8 Mg x 2.0071 0.0000 0.0000 < y 0.0000 2.0071 0.0000 --- > 8 Mg x 2.0071 0.0000 -0.0000 > y 0.0000 2.0071 -0.0000 185c185 < 1 401.5289 192.7222 192.7222 0.0000 -0.0000 -0.0000 --- > 1 401.5289 192.7222 192.7222 0.0000 -0.0000 0.0000 188,190c188,190 < 4 0.0000 -0.0000 -0.0000 183.1294 -0.0000 -0.0000 < 5 -0.0000 -0.0000 -0.0000 -0.0000 183.1294 0.0000 < 6 -0.0000 0.0000 0.0000 -0.0000 0.0000 183.1294 --- > 4 0.0000 -0.0000 -0.0000 183.1294 0.0000 -0.0000 > 5 -0.0000 -0.0000 -0.0000 0.0000 183.1294 0.0000 > 6 0.0000 0.0000 0.0000 -0.0000 0.0000 183.1294 199,204c199,204 < 1 0.003616 -0.001173 -0.001173 -0.000000 0.000000 0.000000 < 2 -0.001173 0.003616 -0.001173 -0.000000 0.000000 -0.000000 < 3 -0.001173 -0.001173 0.003616 0.000000 0.000000 -0.000000 < 4 -0.000000 -0.000000 0.000000 0.005461 0.000000 0.000000 < 5 0.000000 0.000000 0.000000 0.000000 0.005461 -0.000000 < 6 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.005461 --- > 1 0.003616 -0.001173 -0.001173 -0.000000 0.000000 -0.000000 > 2 -0.001173 0.003616 -0.001173 0.000000 -0.000000 -0.000000 > 3 -0.001173 -0.001173 0.003616 0.000000 0.000000 0.000000 > 4 -0.000000 0.000000 0.000000 0.005461 -0.000000 0.000000 > 5 0.000000 -0.000000 0.000000 -0.000000 0.005461 -0.000000 > 6 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.005461 235,237c235,237 < x 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 < y -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 < z -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 --- > x 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 > y -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 > z 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 246,248c246,248 < x 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 < y -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 < z -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 --- > x 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 > y -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 > z -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 285c285 < Time to end of properties = 0.0064 seconds --- > Time to end of properties = 0.0078 seconds 473c473 < Cycle: 0 Defect Energy: 43.502328 Gnorm: 2.591630 CPU: 0.031 --- > Cycle: 0 Defect Energy: 43.502328 Gnorm: 2.591630 CPU: 0.037 475c475 < Cycle: 1 Defect Energy: 28.848076 Gnorm: 0.623628 CPU: 0.083 --- > Cycle: 1 Defect Energy: 28.848076 Gnorm: 0.623628 CPU: 0.094 477,486c477,486 < Cycle: 2 Defect Energy: 26.942695 Gnorm: 0.126569 CPU: 0.129 < Cycle: 3 Defect Energy: 26.829430 Gnorm: 0.037940 CPU: 0.165 < Cycle: 4 Defect Energy: 26.823680 Gnorm: 0.027161 CPU: 0.173 < Cycle: 5 Defect Energy: 26.820384 Gnorm: 0.019215 CPU: 0.181 < Cycle: 6 Defect Energy: 26.818744 Gnorm: 0.013525 CPU: 0.190 < Cycle: 7 Defect Energy: 26.817929 Gnorm: 0.009524 CPU: 0.198 < Cycle: 8 Defect Energy: 26.817531 Gnorm: 0.006691 CPU: 0.206 < Cycle: 9 Defect Energy: 26.817341 Gnorm: 0.004697 CPU: 0.214 < Cycle: 10 Defect Energy: 26.817252 Gnorm: 0.003294 CPU: 0.222 < Cycle: 11 Defect Energy: 26.817212 Gnorm: 0.002309 CPU: 0.230 --- > Cycle: 2 Defect Energy: 26.942695 Gnorm: 0.126569 CPU: 0.145 > Cycle: 3 Defect Energy: 26.829430 Gnorm: 0.037940 CPU: 0.184 > Cycle: 4 Defect Energy: 26.823680 Gnorm: 0.027161 CPU: 0.193 > Cycle: 5 Defect Energy: 26.820384 Gnorm: 0.019215 CPU: 0.202 > Cycle: 6 Defect Energy: 26.818744 Gnorm: 0.013525 CPU: 0.211 > Cycle: 7 Defect Energy: 26.817929 Gnorm: 0.009524 CPU: 0.220 > Cycle: 8 Defect Energy: 26.817531 Gnorm: 0.006691 CPU: 0.229 > Cycle: 9 Defect Energy: 26.817341 Gnorm: 0.004697 CPU: 0.238 > Cycle: 10 Defect Energy: 26.817252 Gnorm: 0.003294 CPU: 0.247 > Cycle: 11 Defect Energy: 26.817212 Gnorm: 0.002309 CPU: 0.255 488,492c488,492 < Cycle: 12 Defect Energy: 26.817195 Gnorm: 0.001617 CPU: 0.248 < Cycle: 13 Defect Energy: 26.817189 Gnorm: 0.001133 CPU: 0.256 < Cycle: 14 Defect Energy: 26.817187 Gnorm: 0.000793 CPU: 0.264 < Cycle: 15 Defect Energy: 26.817187 Gnorm: 0.000555 CPU: 0.272 < Cycle: 16 Defect Energy: 26.817188 Gnorm: 0.000389 CPU: 0.280 --- > Cycle: 12 Defect Energy: 26.817195 Gnorm: 0.001617 CPU: 0.275 > Cycle: 13 Defect Energy: 26.817189 Gnorm: 0.001133 CPU: 0.283 > Cycle: 14 Defect Energy: 26.817187 Gnorm: 0.000793 CPU: 0.292 > Cycle: 15 Defect Energy: 26.817187 Gnorm: 0.000555 CPU: 0.300 > Cycle: 16 Defect Energy: 26.817188 Gnorm: 0.000389 CPU: 0.309 637c637 < Time to end of optimisation = 0.2885 seconds --- > Time to end of optimisation = 0.3182 seconds 640c640 < Peak dynamic memory used = 1.53 MB --- > Peak dynamic memory used = 1.52 MB 648,652c648,653 < Calculation of reciprocal space energy and derivatives 0.0002 < Calculation of real space energy and derivatives 0.0010 < Calculation for region 1 energy and derivatives (2-b) 0.1023 < Calculation for region 2a energy 0.1752 < Calculation for region 2b energy 0.0003 --- > Calculation of reciprocal space energy and derivatives 0.0005 > Calculation of real space energy and derivatives 0.0030 > Calculation for region 1 energy and derivatives (2-b) 0.1235 > Calculation for region 2a energy 0.1749 > Calculation for region 2b energy 0.0042 > Calculation of matrix inversion 0.0002 654c655 < Total CPU time 0.2885 --- > Total CPU time 0.3185 658c659 < Job Finished at 15:31.00 21st December 2016 --- > Job Finished at 09:00.41 29th July 2013 example8.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 20c20 < Job Started at 15:31.00 21st December 2016 --- > Job Started at 09:00.41 29th July 2013 24c24 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 201,202c201,202 < 1 Ba x 1.9926 0.0000 0.0694 < y 0.0000 2.2723 -0.0000 --- > 1 Ba x 1.9926 -0.0000 0.0694 > y -0.0000 2.2723 -0.0000 210,211c210,211 < y 0.0000 -0.6598 -0.0000 < z -0.2860 -0.0000 -0.4181 --- > y 0.0000 -0.6598 0.0000 > z -0.2860 0.0000 -0.4181 213,214c213,214 < 4 O x -0.0945 -0.0000 0.3951 < y -0.0000 -0.6203 0.0000 --- > 4 O x -0.0945 0.0000 0.3951 > y -0.0000 -0.6203 -0.0000 231,235c231,235 < 2 57.8535 101.1154 35.2068 -0.0000 -0.0000 0.0000 < 3 46.8713 35.2068 133.5610 -0.0000 0.0000 0.0000 < 4 0.0000 -0.0000 -0.0000 12.3686 -0.0000 -0.0000 < 5 -0.0000 -0.0000 0.0000 -0.0000 38.2853 -0.0000 < 6 0.0000 -0.0000 0.0000 -0.0000 0.0000 27.8466 --- > 2 57.8535 101.1154 35.2068 0.0000 -0.0000 0.0000 > 3 46.8713 35.2068 133.5610 0.0000 -0.0000 -0.0000 > 4 0.0000 0.0000 0.0000 12.3686 0.0000 -0.0000 > 5 -0.0000 -0.0000 -0.0000 -0.0000 38.2853 0.0000 > 6 0.0000 0.0000 -0.0000 0.0000 -0.0000 27.8466 245,249c245,249 < 2 -0.007720 0.014714 -0.001169 0.000000 -0.000000 0.000000 < 3 -0.003433 -0.001169 0.009000 0.000000 -0.000000 0.000000 < 4 -0.000000 0.000000 0.000000 0.080850 0.000000 0.000000 < 5 0.000000 -0.000000 -0.000000 0.000000 0.026120 0.000000 < 6 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.035911 --- > 2 -0.007720 0.014714 -0.001169 0.000000 0.000000 -0.000000 > 3 -0.003433 -0.001169 0.009000 -0.000000 0.000000 0.000000 > 4 -0.000000 0.000000 -0.000000 0.080850 -0.000000 0.000000 > 5 0.000000 -0.000000 0.000000 0.000000 0.026120 -0.000000 > 6 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.035911 280,282c280,282 < x 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 < y -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 < z 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 --- > x 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 > y -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 > z -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 291,293c291,293 < x 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 < y -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 < z -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 --- > x 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 > y -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 > z -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 303,304c303,304 < y -0.00000 17.89641 -0.00000 < z 0.00000 -0.00000 3.91546 --- > y 0.00000 17.89641 0.00000 > z -0.00000 -0.00000 3.91546 312,313c312,313 < x 1.72925 0.00000 0.00000 < y 0.00000 1.86361 0.00000 --- > x 1.72925 -0.00000 0.00000 > y -0.00000 1.86361 0.00000 330c330 < Time to end of properties = 0.0347 seconds --- > Time to end of properties = 0.0273 seconds 440c440 < Cycle: 0 Defect Energy: 35.358579 Gnorm: 0.255370 CPU: 0.112 --- > Cycle: 0 Defect Energy: 35.358579 Gnorm: 0.255370 CPU: 0.080 442,451c442,451 < Cycle: 1 Defect Energy: 32.609412 Gnorm: 0.143857 CPU: 0.189 < Cycle: 2 Defect Energy: 31.365325 Gnorm: 0.012073 CPU: 0.249 < Cycle: 3 Defect Energy: 31.360972 Gnorm: 0.008205 CPU: 0.263 < Cycle: 4 Defect Energy: 31.359459 Gnorm: 0.005634 CPU: 0.277 < Cycle: 5 Defect Energy: 31.358841 Gnorm: 0.003932 CPU: 0.291 < Cycle: 6 Defect Energy: 31.358673 Gnorm: 0.002733 CPU: 0.305 < Cycle: 7 Defect Energy: 31.358614 Gnorm: 0.001915 CPU: 0.318 < Cycle: 8 Defect Energy: 31.358646 Gnorm: 0.001336 CPU: 0.332 < Cycle: 9 Defect Energy: 31.358673 Gnorm: 0.000937 CPU: 0.346 < Cycle: 10 Defect Energy: 31.358714 Gnorm: 0.000654 CPU: 0.360 --- > Cycle: 1 Defect Energy: 32.609412 Gnorm: 0.143857 CPU: 0.164 > Cycle: 2 Defect Energy: 31.365325 Gnorm: 0.012073 CPU: 0.232 > Cycle: 3 Defect Energy: 31.360972 Gnorm: 0.008205 CPU: 0.248 > Cycle: 4 Defect Energy: 31.359459 Gnorm: 0.005634 CPU: 0.265 > Cycle: 5 Defect Energy: 31.358841 Gnorm: 0.003932 CPU: 0.281 > Cycle: 6 Defect Energy: 31.358673 Gnorm: 0.002733 CPU: 0.298 > Cycle: 7 Defect Energy: 31.358614 Gnorm: 0.001915 CPU: 0.314 > Cycle: 8 Defect Energy: 31.358646 Gnorm: 0.001336 CPU: 0.330 > Cycle: 9 Defect Energy: 31.358673 Gnorm: 0.000937 CPU: 0.347 > Cycle: 10 Defect Energy: 31.358714 Gnorm: 0.000654 CPU: 0.363 453,456c453,456 < Cycle: 11 Defect Energy: 31.358744 Gnorm: 0.000458 CPU: 0.392 < Cycle: 12 Defect Energy: 31.358767 Gnorm: 0.000321 CPU: 0.406 < Cycle: 13 Defect Energy: 31.358785 Gnorm: 0.000224 CPU: 0.420 < Cycle: 14 Defect Energy: 31.358797 Gnorm: 0.000157 CPU: 0.434 --- > Cycle: 11 Defect Energy: 31.358744 Gnorm: 0.000458 CPU: 0.401 > Cycle: 12 Defect Energy: 31.358767 Gnorm: 0.000321 CPU: 0.418 > Cycle: 13 Defect Energy: 31.358785 Gnorm: 0.000224 CPU: 0.434 > Cycle: 14 Defect Energy: 31.358797 Gnorm: 0.000157 CPU: 0.450 610c610 < Time to end of optimisation = 0.4482 seconds --- > Time to end of optimisation = 0.4669 seconds 613c613 < Peak dynamic memory used = 1.46 MB --- > Peak dynamic memory used = 1.43 MB 621,629c621,629 < Calculation of reciprocal space energy and derivatives 0.0043 < Calculation of real space energy and derivatives 0.0173 < Calculation of molecules and connectivity 0.0014 < Calculation for region 1 energy and derivatives (2-b) 0.2885 < Calculation for region 1 energy and derivatives (3-b) 0.0027 < Calculation for region 2a energy 0.1141 < Calculation for region 2b energy 0.0053 < Calculation of matrix inversion 0.0002 < Symmetry generation of equivalent positions 0.0013 --- > Calculation of reciprocal space energy and derivatives 0.0033 > Calculation of real space energy and derivatives 0.0171 > Calculation of molecules and connectivity 0.0006 > Calculation for region 1 energy and derivatives (2-b) 0.3105 > Calculation for region 1 energy and derivatives (3-b) 0.0026 > Calculation for region 2a energy 0.1135 > Calculation for region 2b energy 0.0091 > Calculation of matrix inversion 0.0004 > Symmetry generation of equivalent positions 0.0006 631c631 < Total CPU time 0.4482 --- > Total CPU time 0.4672 638c638 < Job Finished at 15:31.00 21st December 2016 --- > Job Finished at 09:00.41 29th July 2013 example9.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.3.0 * Last modified = 9th September 2014 * 18c18 < Job Started at 15:31.00 21st December 2016 --- > Job Started at 16:39.25 9th September 2014 22c22 < Host name = sharc-node018.shef.ac.uk --- > Host name = M-A0002884.local 169c169 < Cycle: 0 Sum sqs: 236.530457 Gnorm: 4073.287958 CPU: 0.009 --- > Cycle: 0 Sum sqs: 236.530457 Gnorm: 4073.287958 CPU: 0.034 171,178c171,178 < Cycle: 1 Sum sqs: 16.022208 Gnorm: 272.751348 CPU: 0.015 < Cycle: 2 Sum sqs: 2.699450 Gnorm: 130.227961 CPU: 0.019 < Cycle: 3 Sum sqs: 2.112935 Gnorm: 3.384739 CPU: 0.023 < Cycle: 4 Sum sqs: 1.599788 Gnorm: 44.712753 CPU: 0.028 < Cycle: 5 Sum sqs: 1.193012 Gnorm: 49.321530 CPU: 0.032 < Cycle: 6 Sum sqs: 0.746543 Gnorm: 1.645041 CPU: 0.036 < Cycle: 7 Sum sqs: 0.746188 Gnorm: 0.634719 CPU: 0.041 < Cycle: 8 Sum sqs: 0.746168 Gnorm: 0.002566 CPU: 0.045 --- > Cycle: 1 Sum sqs: 16.022208 Gnorm: 272.751351 CPU: 0.078 > Cycle: 2 Sum sqs: 2.699450 Gnorm: 130.227962 CPU: 0.113 > Cycle: 3 Sum sqs: 2.112935 Gnorm: 3.384739 CPU: 0.148 > Cycle: 4 Sum sqs: 1.599788 Gnorm: 44.712756 CPU: 0.182 > Cycle: 5 Sum sqs: 1.193012 Gnorm: 49.321533 CPU: 0.220 > Cycle: 6 Sum sqs: 0.746543 Gnorm: 1.645042 CPU: 0.255 > Cycle: 7 Sum sqs: 0.746188 Gnorm: 0.634720 CPU: 0.290 > Cycle: 8 Sum sqs: 0.746168 Gnorm: 0.002566 CPU: 0.324 255c255 < Total time to end of fitting = 0.0456 seconds --- > Total time to end of fitting = 0.3281 seconds 302c302 < Cycle: 0 Energy: -40.091479 Gnorm: 0.044428 CPU: 0.047 --- > Cycle: 0 Energy: -40.091479 Gnorm: 0.044428 CPU: 0.340 304c304 < Cycle: 1 Energy: -40.091500 Gnorm: 0.000069 CPU: 0.048 --- > Cycle: 1 Energy: -40.091500 Gnorm: 0.000069 CPU: 0.345 311c311 < Final Gnorm = 0.00000008 --- > Final Gnorm = 0.00000001 316c316 < Interatomic potentials = 7.68070064 eV --- > Interatomic potentials = 7.68070062 eV 318,319c318,319 < Monopole - monopole (recip)= -43.43196096 eV < Monopole - monopole (total)= -47.77220081 eV --- > Monopole - monopole (recip)= -43.43196094 eV > Monopole - monopole (total)= -47.77220079 eV 351c351 < a 2.979807 Angstrom dE/de1(xx) -0.000000 eV/strain --- > a 2.979807 Angstrom dE/de1(xx) 0.000000 eV/strain 379c379 < 3 O bs 0.000000 0.000000 0.000000 0.000000 --- > 3 O bs 0.000000 0.000000 0.000000 -0.000000 413,419c413,419 < 1 Mg x 1.9751 -0.0000 0.0000 < y -0.0000 1.9751 -0.0000 < z 0.0000 -0.0000 1.9751 < ------------------------------------------------------------------------------- < 2 O x -1.9751 0.0000 -0.0000 < y 0.0000 -1.9751 0.0000 < z -0.0000 0.0000 -1.9751 --- > 1 Mg x 1.9751 0.0000 -0.0000 > y 0.0000 1.9751 -0.0000 > z -0.0000 -0.0000 1.9751 > ------------------------------------------------------------------------------- > 2 O x -1.9751 -0.0000 0.0000 > y -0.0000 -1.9751 0.0000 > z 0.0000 0.0000 -1.9751 430,435c430,435 < 1 297.3423 94.7364 94.7364 -0.0000 0.0000 -0.0000 < 2 94.7364 297.3423 94.7364 0.0000 0.0000 0.0000 < 3 94.7364 94.7364 297.3423 -0.0000 0.0000 -0.0000 < 4 -0.0000 0.0000 -0.0000 160.4673 -0.0000 -0.0000 < 5 0.0000 0.0000 0.0000 -0.0000 160.4673 -0.0000 < 6 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 160.4673 --- > 1 297.3423 94.7364 94.7364 -0.0000 -0.0000 -0.0000 > 2 94.7364 297.3423 94.7364 -0.0000 -0.0000 -0.0000 > 3 94.7364 94.7364 297.3423 -0.0000 0.0000 0.0000 > 4 -0.0000 -0.0000 -0.0000 160.4673 0.0000 -0.0000 > 5 -0.0000 -0.0000 0.0000 0.0000 160.4673 -0.0000 > 6 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 160.4673 444,449c444,449 < 1 0.003975 -0.000961 -0.000961 0.000000 -0.000000 0.000000 < 2 -0.000961 0.003975 -0.000961 -0.000000 0.000000 -0.000000 < 3 -0.000961 -0.000961 0.003975 0.000000 -0.000000 0.000000 < 4 0.000000 -0.000000 0.000000 0.006232 0.000000 0.000000 < 5 -0.000000 0.000000 -0.000000 0.000000 0.006232 0.000000 < 6 0.000000 -0.000000 0.000000 0.000000 0.000000 0.006232 --- > 1 0.003975 -0.000961 -0.000961 0.000000 0.000000 0.000000 > 2 -0.000961 0.003975 -0.000961 0.000000 0.000000 0.000000 > 3 -0.000961 -0.000961 0.003975 0.000000 -0.000000 -0.000000 > 4 0.000000 0.000000 0.000000 0.006232 -0.000000 0.000000 > 5 0.000000 0.000000 -0.000000 -0.000000 0.006232 0.000000 > 6 0.000000 0.000000 -0.000000 0.000000 0.000000 0.006232 480c480 < x -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 --- > x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 491c491 < x -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 --- > x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 502,504c502,504 < x 9.85817 -0.00000 0.00000 < y -0.00000 9.85817 -0.00000 < z 0.00000 -0.00000 9.85817 --- > x 9.85817 0.00000 -0.00000 > y 0.00000 9.85817 -0.00000 > z -0.00000 -0.00000 9.85817 512,514c512,514 < x 2.99110 -0.00000 0.00000 < y -0.00000 2.99110 0.00000 < z 0.00000 0.00000 2.99110 --- > x 2.99110 0.00000 -0.00000 > y 0.00000 2.99110 -0.00000 > z -0.00000 -0.00000 2.99110 540c540 < -0.00 0.00 0.00 393.50 393.50 393.50 --- > 0.00 0.00 0.00 393.50 393.50 393.50 549c549 < Time to end of optimisation = 0.0502 seconds --- > Time to end of optimisation = 0.3560 seconds 560,563c560,564 < Calculation of reciprocal space energy and derivatives 0.0012 < Calculation of real space energy and derivatives 0.0359 < Calculation of real space energy using symmetry 0.0026 < Calculation of phonons 0.0004 --- > Calculation of reciprocal space energy and derivatives 0.0184 > Calculation of reciprocal space energy using symmetry 0.0005 > Calculation of real space energy and derivatives 0.2194 > Calculation of real space energy using symmetry 0.0126 > Calculation of phonons 0.0017 565,566c566,568 < Sum of squares for fitting 0.0027 < Symmetry generation of equivalent positions 0.0037 --- > Calculation of matrix inversion 0.0007 > Sum of squares for fitting 0.0782 > Symmetry generation of equivalent positions 0.0839 568c570 < Total CPU time 0.0502 --- > Total CPU time 0.3560 575c577 < Job Finished at 15:31.01 21st December 2016 --- > Job Finished at 16:39.26 9th September 2014