Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Ba bcc LennardJones612_UniversalShifted__MO_959249795837_002 [4.73294614255] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[23.66473071 0. 0. ] [ 0. 23.66473071 0. ] [ 0. 0. 23.66473071]] Unrelaxed Cell Vector: [23.66473071275, 0.0, 23.66473071275, 0.0, 0.0, 23.66473071275] Unrelaxed Cell Energy: -3780.97118337 Energy of Unrelaxed Cell With Vacancy: -3780.97118337 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:00:52 -3750.723414 2.4693 FIRE: 1 03:00:52 -3751.238988 1.9214 FIRE: 2 03:00:52 -3751.937728 1.1917 FIRE: 3 03:00:52 -3752.643535 0.9913 FIRE: 4 03:00:52 -3753.305550 0.7438 FIRE: 5 03:00:52 -3753.878456 0.5608 FIRE: 6 03:00:52 -3754.380387 0.4602 FIRE: 7 03:00:52 -3754.816509 0.3804 FIRE: 8 03:00:52 -3755.175080 0.3458 FIRE: 9 03:00:52 -3755.423262 0.3146 FIRE: 10 03:00:52 -3755.544712 0.2587 FIRE: 11 03:00:52 -3755.539450 0.1643 FIRE: 12 03:00:52 -3755.554895 0.1431 FIRE: 13 03:00:52 -3755.579713 0.1261 FIRE: 14 03:00:52 -3755.606004 0.1344 FIRE: 15 03:00:52 -3755.628582 0.1252 FIRE: 16 03:00:52 -3755.645857 0.1125 FIRE: 17 03:00:52 -3755.658013 0.1491 FIRE: 18 03:00:52 -3755.665520 0.1537 FIRE: 19 03:00:52 -3755.669062 0.1114 FIRE: 20 03:00:52 -3755.669585 0.1066 FIRE: 21 03:00:52 -3755.670546 0.0973 FIRE: 22 03:00:52 -3755.671795 0.0843 FIRE: 23 03:00:52 -3755.673157 0.0686 FIRE: 24 03:00:52 -3755.674473 0.0517 FIRE: 25 03:00:52 -3755.675627 0.0352 FIRE: 26 03:00:52 -3755.676559 0.0395 FIRE: 27 03:00:52 -3755.677311 0.0434 FIRE: 28 03:00:52 -3755.677812 0.0407 FIRE: 29 03:00:52 -3755.678036 0.0312 FIRE: 30 03:00:52 -3755.678062 0.0308 FIRE: 31 03:00:52 -3755.678114 0.0299 FIRE: 32 03:00:52 -3755.678188 0.0286 FIRE: 33 03:00:52 -3755.678279 0.0270 FIRE: 34 03:00:52 -3755.678382 0.0250 FIRE: 35 03:00:52 -3755.678491 0.0227 FIRE: 36 03:00:53 -3755.678602 0.0202 FIRE: 37 03:00:53 -3755.678719 0.0172 FIRE: 38 03:00:53 -3755.678835 0.0137 FIRE: 39 03:00:53 -3755.678943 0.0103 FIRE: 40 03:00:53 -3755.679034 0.0124 FIRE: 41 03:00:53 -3755.679106 0.0151 FIRE: 42 03:00:53 -3755.679162 0.0171 FIRE: 43 03:00:53 -3755.679215 0.0177 FIRE: 44 03:00:53 -3755.679281 0.0165 FIRE: 45 03:00:53 -3755.679366 0.0133 FIRE: 46 03:00:53 -3755.679461 0.0087 FIRE: 47 03:00:53 -3755.679535 0.0044 FIRE: 48 03:00:53 -3755.679545 0.0039 FIRE: 49 03:00:53 -3755.679547 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -125.621784232 Energy of Supercell: -3780.97118337 Unrelaxed Cell Volume: 13252.7101812 Current Relaxed Cell Volume: 12978.8484805 Current Relaxation Volume: 273.86170061 Current Cell: [[ 2.10577737e+01 0.00000000e+00 0.00000000e+00] [-1.59586702e-03 2.10577730e+01 0.00000000e+00] [-1.41148713e-03 -1.18164005e-03 2.92692280e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:01:27 -3891.469083 15.6204 FIRE: 1 03:01:27 -3900.186741 9.5838 FIRE: 2 03:01:27 -3906.306883 5.6829 FIRE: 3 03:01:27 -3910.687459 4.6740 FIRE: 4 03:01:27 -3913.858822 3.8342 FIRE: 5 03:01:27 -3916.132770 2.8544 FIRE: 6 03:01:27 -3917.685280 2.3038 FIRE: 7 03:01:27 -3918.616920 2.1374 FIRE: 8 03:01:27 -3919.001681 2.2440 FIRE: 9 03:01:27 -3919.312964 1.8978 FIRE: 10 03:01:27 -3919.779196 1.2935 FIRE: 11 03:01:27 -3920.187886 0.8595 FIRE: 12 03:01:27 -3920.402427 0.7837 FIRE: 13 03:01:27 -3920.442484 0.9476 FIRE: 14 03:01:27 -3920.457936 0.9195 FIRE: 15 03:01:28 -3920.486661 0.8646 FIRE: 16 03:01:28 -3920.524702 0.7853 FIRE: 17 03:01:28 -3920.567052 0.6853 FIRE: 18 03:01:28 -3920.608608 0.5694 FIRE: 19 03:01:28 -3920.645176 0.4439 FIRE: 20 03:01:28 -3920.674395 0.3558 FIRE: 21 03:01:28 -3920.698190 0.4156 FIRE: 22 03:01:28 -3920.717255 0.4780 FIRE: 23 03:01:28 -3920.734898 0.4975 FIRE: 24 03:01:28 -3920.755062 0.4632 FIRE: 25 03:01:28 -3920.779435 0.3701 FIRE: 26 03:01:28 -3920.805133 0.2450 FIRE: 27 03:01:28 -3920.824626 0.1816 FIRE: 28 03:01:28 -3920.829771 0.1394 FIRE: 29 03:01:28 -3920.830646 0.1357 FIRE: 30 03:01:28 -3920.832234 0.1285 FIRE: 31 03:01:28 -3920.834249 0.1180 FIRE: 32 03:01:28 -3920.836342 0.1049 FIRE: 33 03:01:28 -3920.838188 0.0896 FIRE: 34 03:01:28 -3920.839565 0.0730 FIRE: 35 03:01:28 -3920.840427 0.0563 FIRE: 36 03:01:28 -3920.840953 0.0471 FIRE: 37 03:01:28 -3920.841343 0.0533 FIRE: 38 03:01:28 -3920.841850 0.0553 FIRE: 39 03:01:28 -3920.842611 0.0538 FIRE: 40 03:01:28 -3920.843513 0.0440 FIRE: 41 03:01:28 -3920.844198 0.0381 FIRE: 42 03:01:28 -3920.844341 0.0464 FIRE: 43 03:01:28 -3920.844401 0.0439 FIRE: 44 03:01:28 -3920.844509 0.0392 FIRE: 45 03:01:28 -3920.844647 0.0324 FIRE: 46 03:01:28 -3920.844792 0.0242 FIRE: 47 03:01:28 -3920.844920 0.0171 FIRE: 48 03:01:28 -3920.845018 0.0207 FIRE: 49 03:01:28 -3920.845082 0.0229 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -157.038877 Iterations: 186 Function evaluations: 411 Current VFE: -157.038877419 Energy of Supercell: -3780.97118337 Unrelaxed Cell Volume: 13252.7101812 Current Relaxed Cell Volume: 12923.3987261 Current Relaxation Volume: 329.311455068 Current Cell: [[ 2.09081887e+01 0.00000000e+00 0.00000000e+00] [-1.57281622e-03 2.09081880e+01 0.00000000e+00] [-1.40344142e-03 -1.21911271e-03 2.95626891e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:01:41 -3922.886176 0.3840 FIRE: 1 03:01:41 -3922.893039 0.2624 FIRE: 2 03:01:41 -3922.899635 0.1194 FIRE: 3 03:01:41 -3922.903150 0.1231 FIRE: 4 03:01:41 -3922.903982 0.1387 FIRE: 5 03:01:41 -3922.904419 0.1269 FIRE: 6 03:01:41 -3922.905146 0.1047 FIRE: 7 03:01:41 -3922.905933 0.0749 FIRE: 8 03:01:41 -3922.906558 0.0415 FIRE: 9 03:01:41 -3922.906890 0.0248 FIRE: 10 03:01:41 -3922.906941 0.0329 FIRE: 11 03:01:41 -3922.906953 0.0324 FIRE: 12 03:01:41 -3922.906976 0.0312 FIRE: 13 03:01:41 -3922.907008 0.0295 FIRE: 14 03:01:41 -3922.907046 0.0273 FIRE: 15 03:01:41 -3922.907087 0.0246 FIRE: 16 03:01:41 -3922.907127 0.0215 FIRE: 17 03:01:41 -3922.907163 0.0180 FIRE: 18 03:01:41 -3922.907198 0.0138 FIRE: 19 03:01:41 -3922.907229 0.0102 FIRE: 20 03:01:41 -3922.907255 0.0132 FIRE: 21 03:01:41 -3922.907277 0.0150 FIRE: 22 03:01:41 -3922.907300 0.0153 FIRE: 23 03:01:41 -3922.907325 0.0141 FIRE: 24 03:01:41 -3922.907355 0.0115 FIRE: 25 03:01:41 -3922.907387 0.0079 FIRE: 26 03:01:41 -3922.907412 0.0038 FIRE: 27 03:01:41 -3922.907417 0.0034 FIRE: 28 03:01:41 -3922.907418 0.0032 FIRE: 29 03:01:41 -3922.907419 0.0028 FIRE: 30 03:01:41 -3922.907421 0.0023 FIRE: 31 03:01:41 -3922.907422 0.0017 FIRE: 32 03:01:41 -3922.907424 0.0012 FIRE: 33 03:01:41 -3922.907425 0.0008 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: -157.060430 Iterations: 536 Function evaluations: 935 Current VFE: -157.060430301 Energy of Supercell: -3780.97118337 Unrelaxed Cell Volume: 13252.7101812 Current Relaxed Cell Volume: 12923.336826 Current Relaxation Volume: 329.373355151 Current Cell: [[ 2.09068429e+01 0.00000000e+00 0.00000000e+00] [-1.92982161e-05 2.09068427e+01 0.00000000e+00] [-5.32685105e-06 -4.34952740e-06 2.95663529e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:02:09 -3922.907729 0.0044 FIRE: 1 03:02:09 -3922.907730 0.0029 FIRE: 2 03:02:09 -3922.907731 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -157.060432 Iterations: 132 Function evaluations: 306 Current VFE: -157.060432349 Energy of Supercell: -3780.97118337 Unrelaxed Cell Volume: 13252.7101812 Current Relaxed Cell Volume: 12923.3371434 Current Relaxation Volume: 329.373037744 Current Cell: [[ 2.09068369e+01 0.00000000e+00 0.00000000e+00] [-1.89260140e-05 2.09068371e+01 0.00000000e+00] [-5.40677198e-06 -4.46670048e-06 2.95663700e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 03:02:17 -3922.907731 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -157.060432 Iterations: 159 Function evaluations: 339 Step Time Energy fmax FIRE: 0 03:02:28 -3922.907731 0.0009 FIRE: 1 03:02:28 -3922.907731 0.0009 FIRE: 2 03:02:28 -3922.907731 0.0010 FIRE: 3 03:02:28 -3922.907732 0.0007 FIRE: 4 03:02:28 -3922.907732 0.0003 FIRE: 5 03:02:28 -3922.907732 0.0002 FIRE: 6 03:02:28 -3922.907732 0.0002 FIRE: 7 03:02:28 -3922.907732 0.0002 FIRE: 8 03:02:28 -3922.907732 0.0001 FIRE: 9 03:02:28 -3922.907732 0.0001 FIRE: 10 03:02:28 -3922.907732 0.0001 FIRE: 11 03:02:28 -3922.907732 0.0001 FIRE: 12 03:02:28 -3922.907732 0.0001 FIRE: 13 03:02:28 -3922.907732 0.0001 FIRE: 14 03:02:28 -3922.907732 0.0001 FIRE: 15 03:02:28 -3922.907732 0.0001 FIRE: 16 03:02:28 -3922.907732 0.0001 FIRE: 17 03:02:28 -3922.907732 0.0001 FIRE: 18 03:02:28 -3922.907732 0.0001 FIRE: 19 03:02:28 -3922.907732 0.0001 Optimization terminated successfully. Current function value: -157.060433 Iterations: 229 Function evaluations: 491 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -157.060432983 Vacancy Formation Energy (unrelaxed): 15.1238847335 Unrelaxed Cell Volume: 13252.7101812 Relaxed Cell Volume: 12923.3371434 Relaxation Volume: 329.373037744 Relaxed Cell Vector: [20.906833652838756, -1.4500847187971412e-06, 20.906833737576207, -6.165707586294229e-06, -5.869060041427516e-06, 29.566379187792116] Unrelaxed Cell Vector: [23.66473071275, 0.0, 23.66473071275, 0.0, 0.0, 23.66473071275] Relaxed Cell: [[ 2.09068337e+01 0.00000000e+00 0.00000000e+00] [-1.45008472e-06 2.09068337e+01 0.00000000e+00] [-6.16570759e-06 -5.86906004e-06 2.95663792e+01]] Unrelaxed Cell: [[23.66473071 0. 0. ] [ 0. 23.66473071 0. ] [ 0. 0. 23.66473071]] Supercell Size: 6 Unrelaxed Cell: [[28.39767686 0. 0. ] [ 0. 28.39767686 0. ] [ 0. 0. 28.39767686]] Unrelaxed Cell Vector: [28.397676855300002, 0.0, 28.397676855300002, 0.0, 0.0, 28.397676855300002] Unrelaxed Cell Energy: -6533.51820487 Energy of Unrelaxed Cell With Vacancy: -6533.51820487 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:02:41 -6503.270435 2.4693 FIRE: 1 03:02:41 -6503.786017 1.9214 FIRE: 2 03:02:41 -6504.484759 1.1917 FIRE: 3 03:02:41 -6505.190501 0.9915 FIRE: 4 03:02:41 -6505.852362 0.7442 FIRE: 5 03:02:41 -6506.425081 0.5630 FIRE: 6 03:02:41 -6506.927873 0.4637 FIRE: 7 03:02:41 -6507.376886 0.3892 FIRE: 8 03:02:41 -6507.799126 0.3927 FIRE: 9 03:02:41 -6508.214829 0.3234 FIRE: 10 03:02:41 -6508.613302 0.3324 FIRE: 11 03:02:41 -6508.956292 0.3663 FIRE: 12 03:02:41 -6509.211888 0.3237 FIRE: 13 03:02:41 -6509.376047 0.2019 FIRE: 14 03:02:41 -6509.464546 0.3334 FIRE: 15 03:02:41 -6509.507306 0.3257 FIRE: 16 03:02:41 -6509.540476 0.2331 FIRE: 17 03:02:41 -6509.583103 0.1002 FIRE: 18 03:02:41 -6509.615010 0.0786 FIRE: 19 03:02:41 -6509.630613 0.1227 FIRE: 20 03:02:41 -6509.634287 0.1578 FIRE: 21 03:02:41 -6509.636489 0.1475 FIRE: 22 03:02:41 -6509.640386 0.1280 FIRE: 23 03:02:41 -6509.645156 0.1015 FIRE: 24 03:02:41 -6509.649939 0.0733 FIRE: 25 03:02:41 -6509.654054 0.0609 FIRE: 26 03:02:41 -6509.657047 0.0426 FIRE: 27 03:02:41 -6509.658673 0.0240 FIRE: 28 03:02:41 -6509.658965 0.0426 FIRE: 29 03:02:41 -6509.659023 0.0416 FIRE: 30 03:02:41 -6509.659135 0.0397 FIRE: 31 03:02:41 -6509.659295 0.0371 FIRE: 32 03:02:41 -6509.659495 0.0338 FIRE: 33 03:02:41 -6509.659723 0.0302 FIRE: 34 03:02:41 -6509.659969 0.0263 FIRE: 35 03:02:41 -6509.660224 0.0222 FIRE: 36 03:02:41 -6509.660506 0.0184 FIRE: 37 03:02:41 -6509.660804 0.0148 FIRE: 38 03:02:41 -6509.661105 0.0118 FIRE: 39 03:02:41 -6509.661393 0.0096 FIRE: 40 03:02:41 -6509.661653 0.0084 FIRE: 41 03:02:41 -6509.661883 0.0109 FIRE: 42 03:02:41 -6509.662091 0.0124 FIRE: 43 03:02:41 -6509.662289 0.0128 FIRE: 44 03:02:41 -6509.662475 0.0117 FIRE: 45 03:02:41 -6509.662624 0.0088 FIRE: 46 03:02:41 -6509.662683 0.0052 FIRE: 47 03:02:41 -6509.662687 0.0050 FIRE: 48 03:02:42 -6509.662695 0.0047 FIRE: 49 03:02:42 -6509.662705 0.0042 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -220.393402 Iterations: 484 Function evaluations: 876 Current VFE: -220.393401592 Energy of Supercell: -6533.51820487 Unrelaxed Cell Volume: 22900.683193 Current Relaxed Cell Volume: 22451.1751012 Current Relaxation Volume: 449.508091805 Current Cell: [[ 3.50958929e+01 0.00000000e+00 0.00000000e+00] [-3.67569631e-04 2.52924790e+01 0.00000000e+00] [-4.42819733e-03 -2.17295754e-03 2.52924781e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:03:18 -6738.787722 19.9769 FIRE: 1 03:03:18 -6751.324017 12.8674 FIRE: 2 03:03:18 -6760.935329 8.1674 FIRE: 3 03:03:18 -6768.562986 5.7084 FIRE: 4 03:03:18 -6774.784028 5.2708 FIRE: 5 03:03:18 -6779.933397 4.8240 FIRE: 6 03:03:18 -6784.193215 4.2433 FIRE: 7 03:03:18 -6787.656888 3.5258 FIRE: 8 03:03:18 -6790.385301 2.6757 FIRE: 9 03:03:18 -6792.418835 2.0238 FIRE: 10 03:03:18 -6793.798668 1.9889 FIRE: 11 03:03:18 -6794.583242 2.4849 FIRE: 12 03:03:18 -6794.856130 2.5367 FIRE: 13 03:03:18 -6795.581591 1.7286 FIRE: 14 03:03:18 -6796.354696 0.8680 FIRE: 15 03:03:18 -6796.641722 1.0120 FIRE: 16 03:03:18 -6796.675439 0.9238 FIRE: 17 03:03:18 -6796.732200 0.7619 FIRE: 18 03:03:18 -6796.795647 0.5576 FIRE: 19 03:03:18 -6796.851657 0.5007 FIRE: 20 03:03:18 -6796.895582 0.6225 FIRE: 21 03:03:18 -6796.933346 0.6635 FIRE: 22 03:03:18 -6796.973781 0.6094 FIRE: 23 03:03:18 -6797.025549 0.5324 FIRE: 24 03:03:18 -6797.083695 0.3592 FIRE: 25 03:03:18 -6797.133407 0.1962 FIRE: 26 03:03:18 -6797.164134 0.2891 FIRE: 27 03:03:18 -6797.182142 0.2966 FIRE: 28 03:03:18 -6797.190020 0.2447 FIRE: 29 03:03:18 -6797.191714 0.2283 FIRE: 30 03:03:18 -6797.194649 0.1968 FIRE: 31 03:03:18 -6797.198066 0.1527 FIRE: 32 03:03:18 -6797.201151 0.1061 FIRE: 33 03:03:18 -6797.203334 0.0915 FIRE: 34 03:03:18 -6797.204538 0.0746 FIRE: 35 03:03:18 -6797.205196 0.0838 FIRE: 36 03:03:18 -6797.205952 0.0870 FIRE: 37 03:03:18 -6797.207242 0.1014 FIRE: 38 03:03:18 -6797.209090 0.0947 FIRE: 39 03:03:18 -6797.210896 0.0652 FIRE: 40 03:03:18 -6797.211760 0.0498 FIRE: 41 03:03:18 -6797.211829 0.0475 FIRE: 42 03:03:18 -6797.211956 0.0430 FIRE: 43 03:03:18 -6797.212122 0.0366 FIRE: 44 03:03:18 -6797.212305 0.0287 FIRE: 45 03:03:18 -6797.212481 0.0198 FIRE: 46 03:03:18 -6797.212635 0.0172 FIRE: 47 03:03:18 -6797.212758 0.0178 FIRE: 48 03:03:18 -6797.212863 0.0227 FIRE: 49 03:03:18 -6797.212956 0.0252 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -283.242236 Iterations: 351 Function evaluations: 652 Current VFE: -283.242236332 Energy of Supercell: -6533.51820487 Unrelaxed Cell Volume: 22900.683193 Current Relaxed Cell Volume: 22333.0095436 Current Relaxation Volume: 567.673649467 Current Cell: [[ 3.54777163e+01 0.00000000e+00 0.00000000e+00] [-5.84426790e-04 2.50897183e+01 0.00000000e+00] [-7.62323187e-04 -3.94294348e-03 2.50897197e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:03:42 -6801.636556 0.4117 FIRE: 1 03:03:42 -6801.644876 0.2833 FIRE: 2 03:03:42 -6801.652703 0.1267 FIRE: 3 03:03:42 -6801.656813 0.1399 FIRE: 4 03:03:42 -6801.658040 0.1473 FIRE: 5 03:03:42 -6801.658564 0.1359 FIRE: 6 03:03:42 -6801.659449 0.1143 FIRE: 7 03:03:42 -6801.660436 0.0852 FIRE: 8 03:03:42 -6801.661263 0.0519 FIRE: 9 03:03:42 -6801.661770 0.0289 FIRE: 10 03:03:42 -6801.661962 0.0363 FIRE: 11 03:03:42 -6801.661981 0.0569 FIRE: 12 03:03:42 -6801.662006 0.0558 FIRE: 13 03:03:42 -6801.662053 0.0536 FIRE: 14 03:03:42 -6801.662120 0.0505 FIRE: 15 03:03:42 -6801.662201 0.0464 FIRE: 16 03:03:42 -6801.662289 0.0414 FIRE: 17 03:03:42 -6801.662379 0.0358 FIRE: 18 03:03:42 -6801.662464 0.0297 FIRE: 19 03:03:42 -6801.662548 0.0225 FIRE: 20 03:03:42 -6801.662623 0.0145 FIRE: 21 03:03:42 -6801.662685 0.0105 FIRE: 22 03:03:42 -6801.662735 0.0160 FIRE: 23 03:03:42 -6801.662779 0.0207 FIRE: 24 03:03:42 -6801.662829 0.0236 FIRE: 25 03:03:42 -6801.662893 0.0242 FIRE: 26 03:03:42 -6801.662971 0.0219 FIRE: 27 03:03:42 -6801.663050 0.0164 FIRE: 28 03:03:42 -6801.663103 0.0076 FIRE: 29 03:03:42 -6801.663112 0.0059 FIRE: 30 03:03:42 -6801.663114 0.0056 FIRE: 31 03:03:42 -6801.663118 0.0050 FIRE: 32 03:03:42 -6801.663124 0.0041 FIRE: 33 03:03:42 -6801.663129 0.0030 FIRE: 34 03:03:42 -6801.663134 0.0019 FIRE: 35 03:03:42 -6801.663136 0.0014 FIRE: 36 03:03:43 -6801.663137 0.0025 FIRE: 37 03:03:43 -6801.663137 0.0025 FIRE: 38 03:03:43 -6801.663137 0.0024 FIRE: 39 03:03:43 -6801.663137 0.0024 FIRE: 40 03:03:43 -6801.663137 0.0023 FIRE: 41 03:03:43 -6801.663138 0.0022 FIRE: 42 03:03:43 -6801.663138 0.0020 FIRE: 43 03:03:43 -6801.663138 0.0019 FIRE: 44 03:03:43 -6801.663138 0.0017 FIRE: 45 03:03:43 -6801.663138 0.0015 FIRE: 46 03:03:43 -6801.663139 0.0013 FIRE: 47 03:03:43 -6801.663139 0.0010 FIRE: 48 03:03:43 -6801.663139 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: -283.269225 Iterations: 517 Function evaluations: 905 Current VFE: -283.269225301 Energy of Supercell: -6533.51820487 Unrelaxed Cell Volume: 22900.683193 Current Relaxed Cell Volume: 22332.9320432 Current Relaxation Volume: 567.751149802 Current Cell: [[ 3.54806012e+01 0.00000000e+00 0.00000000e+00] [-1.85707199e-06 2.50886557e+01 0.00000000e+00] [-1.87119893e-06 -2.68040383e-05 2.50886552e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:04:08 -6801.663545 0.0043 FIRE: 1 03:04:08 -6801.663546 0.0028 FIRE: 2 03:04:09 -6801.663547 0.0010 FIRE: 3 03:04:09 -6801.663548 0.0014 FIRE: 4 03:04:09 -6801.663548 0.0015 FIRE: 5 03:04:09 -6801.663548 0.0013 FIRE: 6 03:04:09 -6801.663548 0.0011 FIRE: 7 03:04:09 -6801.663548 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: -283.269228 Iterations: 166 Function evaluations: 368 Current VFE: -283.269228153 Energy of Supercell: -6533.51820487 Unrelaxed Cell Volume: 22900.683193 Current Relaxed Cell Volume: 22332.9317836 Current Relaxation Volume: 567.751409492 Current Cell: [[ 3.54806101e+01 0.00000000e+00 0.00000000e+00] [-2.38491647e-06 2.50886516e+01 0.00000000e+00] [-2.50751595e-06 -1.72735992e-06 2.50886527e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 03:04:20 -6801.663548 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -283.269228 Iterations: 132 Function evaluations: 296 Step Time Energy fmax FIRE: 0 03:04:29 -6801.663548 0.0008 FIRE: 1 03:04:29 -6801.663548 0.0005 FIRE: 2 03:04:30 -6801.663548 0.0002 FIRE: 3 03:04:30 -6801.663548 0.0003 FIRE: 4 03:04:30 -6801.663548 0.0005 FIRE: 5 03:04:30 -6801.663548 0.0005 FIRE: 6 03:04:30 -6801.663549 0.0004 FIRE: 7 03:04:30 -6801.663549 0.0003 FIRE: 8 03:04:30 -6801.663549 0.0002 FIRE: 9 03:04:30 -6801.663549 0.0001 FIRE: 10 03:04:30 -6801.663549 0.0001 FIRE: 11 03:04:30 -6801.663549 0.0002 FIRE: 12 03:04:30 -6801.663549 0.0002 FIRE: 13 03:04:30 -6801.663549 0.0002 FIRE: 14 03:04:30 -6801.663549 0.0002 FIRE: 15 03:04:30 -6801.663549 0.0001 FIRE: 16 03:04:30 -6801.663549 0.0001 FIRE: 17 03:04:30 -6801.663549 0.0001 FIRE: 18 03:04:30 -6801.663549 0.0001 FIRE: 19 03:04:30 -6801.663549 0.0001 Optimization terminated successfully. Current function value: -283.269228 Iterations: 160 Function evaluations: 397 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -283.269228442 Vacancy Formation Energy (unrelaxed): 15.1238847335 Unrelaxed Cell Volume: 22900.683193 Relaxed Cell Volume: 22332.9317836 Relaxation Volume: 567.751409492 Relaxed Cell Vector: [35.48060633047372, -2.2970658239985983e-06, 25.088653518176233, -2.5812828945562187e-06, -1.7763300208898304e-06, 25.08865298409858] Unrelaxed Cell Vector: [28.397676855300002, 0.0, 28.397676855300002, 0.0, 0.0, 28.397676855300002] Relaxed Cell: [[ 3.54806063e+01 0.00000000e+00 0.00000000e+00] [-2.29706582e-06 2.50886535e+01 0.00000000e+00] [-2.58128289e-06 -1.77633002e-06 2.50886530e+01]] Unrelaxed Cell: [[28.39767686 0. 0. ] [ 0. 28.39767686 0. ] [ 0. 0. 28.39767686]] Supercell Size: 7 Unrelaxed Cell: [[33.130623 0. 0. ] [ 0. 33.130623 0. ] [ 0. 0. 33.130623]] Unrelaxed Cell Vector: [33.130622997850004, 0.0, 33.130622997850004, 0.0, 0.0, 33.130622997850004] Unrelaxed Cell Energy: -10374.9849272 Energy of Unrelaxed Cell With Vacancy: -10374.9849272 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:04:45 -10344.737158 2.4693 FIRE: 1 03:04:45 -10345.252740 1.9214 FIRE: 2 03:04:45 -10345.951480 1.1917 FIRE: 3 03:04:45 -10346.657215 0.9915 FIRE: 4 03:04:45 -10347.319043 0.7442 FIRE: 5 03:04:45 -10347.891680 0.5632 FIRE: 6 03:04:45 -10348.394345 0.4640 FIRE: 7 03:04:45 -10348.843281 0.3894 FIRE: 8 03:04:45 -10349.267308 0.3928 FIRE: 9 03:04:45 -10349.698747 0.3255 FIRE: 10 03:04:45 -10350.159726 0.3314 FIRE: 11 03:04:45 -10350.647604 0.3714 FIRE: 12 03:04:45 -10351.129014 0.3610 FIRE: 13 03:04:45 -10351.566066 0.3614 FIRE: 14 03:04:45 -10351.948191 0.3501 FIRE: 15 03:04:45 -10352.292785 0.2907 FIRE: 16 03:04:45 -10352.621223 0.2365 FIRE: 17 03:04:45 -10352.944358 0.2450 FIRE: 18 03:04:45 -10353.256307 0.1924 FIRE: 19 03:04:45 -10353.537232 0.1407 FIRE: 20 03:04:45 -10353.769798 0.1278 FIRE: 21 03:04:45 -10353.945008 0.0838 FIRE: 22 03:04:45 -10354.062673 0.1026 FIRE: 23 03:04:45 -10354.119127 0.0846 FIRE: 24 03:04:45 -10354.106916 0.0747 FIRE: 25 03:04:45 -10354.132865 0.0979 FIRE: 26 03:04:45 -10354.144401 0.0520 FIRE: 27 03:04:45 -10354.149906 0.0696 FIRE: 28 03:04:45 -10354.161611 0.0656 FIRE: 29 03:04:45 -10354.175070 0.0809 FIRE: 30 03:04:45 -10354.186811 0.0633 FIRE: 31 03:04:45 -10354.196810 0.0666 FIRE: 32 03:04:45 -10354.204891 0.0496 FIRE: 33 03:04:45 -10354.210931 0.0824 FIRE: 34 03:04:45 -10354.213466 0.0622 FIRE: 35 03:04:45 -10354.215232 0.0356 FIRE: 36 03:04:45 -10354.216057 0.0207 FIRE: 37 03:04:45 -10354.216141 0.0180 FIRE: 38 03:04:45 -10354.216281 0.0132 FIRE: 39 03:04:45 -10354.216436 0.0104 FIRE: 40 03:04:45 -10354.216575 0.0120 FIRE: 41 03:04:46 -10354.216698 0.0158 FIRE: 42 03:04:46 -10354.216830 0.0179 FIRE: 43 03:04:46 -10354.216993 0.0177 FIRE: 44 03:04:46 -10354.217212 0.0151 FIRE: 45 03:04:46 -10354.217472 0.0102 FIRE: 46 03:04:46 -10354.217737 0.0096 FIRE: 47 03:04:46 -10354.218015 0.0096 FIRE: 48 03:04:46 -10354.218355 0.0092 FIRE: 49 03:04:46 -10354.218736 0.0067 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -305.281777 Iterations: 262 Function evaluations: 520 Current VFE: -305.281776832 Energy of Supercell: -10374.9849272 Unrelaxed Cell Volume: 36365.4367371 Current Relaxed Cell Volume: 35771.0603207 Current Relaxation Volume: 594.376416395 Current Cell: [[ 2.96458594e+01 0.00000000e+00 0.00000000e+00] [ 7.16372109e-04 2.96458596e+01 0.00000000e+00] [ 4.80651287e-04 -3.15951813e-04 4.07008726e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:05:10 -10665.142819 24.1508 FIRE: 1 03:05:10 -10684.141714 16.7073 FIRE: 2 03:05:10 -10700.156447 11.5315 FIRE: 3 03:05:10 -10713.994103 7.9738 FIRE: 4 03:05:10 -10726.165489 7.3768 FIRE: 5 03:05:10 -10736.991547 7.0941 FIRE: 6 03:05:10 -10746.673271 6.7392 FIRE: 7 03:05:10 -10755.336214 6.3106 FIRE: 8 03:05:10 -10763.068902 5.8035 FIRE: 9 03:05:10 -10769.929239 5.2251 FIRE: 10 03:05:10 -10775.960727 4.5857 FIRE: 11 03:05:10 -10781.201332 3.8966 FIRE: 12 03:05:10 -10785.689180 3.1746 FIRE: 13 03:05:10 -10789.465046 2.4338 FIRE: 14 03:05:10 -10792.571791 1.7888 FIRE: 15 03:05:10 -10795.055961 1.7769 FIRE: 16 03:05:10 -10796.966117 1.9372 FIRE: 17 03:05:10 -10798.354216 1.8691 FIRE: 18 03:05:10 -10799.273702 1.5978 FIRE: 19 03:05:10 -10799.775529 1.5395 FIRE: 20 03:05:10 -10799.905118 1.9103 FIRE: 21 03:05:10 -10801.337482 0.7079 FIRE: 22 03:05:10 -10801.775412 0.6689 FIRE: 23 03:05:10 -10801.916968 0.4565 FIRE: 24 03:05:10 -10802.040331 0.4479 FIRE: 25 03:05:10 -10802.092938 0.6230 FIRE: 26 03:05:10 -10802.162186 0.5255 FIRE: 27 03:05:10 -10802.255618 0.2447 FIRE: 28 03:05:10 -10802.315861 0.2391 FIRE: 29 03:05:10 -10802.339950 0.3091 FIRE: 30 03:05:10 -10802.347752 0.2732 FIRE: 31 03:05:10 -10802.360157 0.2057 FIRE: 32 03:05:10 -10802.372293 0.1214 FIRE: 33 03:05:10 -10802.380032 0.1085 FIRE: 34 03:05:10 -10802.382442 0.1032 FIRE: 35 03:05:10 -10802.382745 0.1011 FIRE: 36 03:05:10 -10802.383325 0.0970 FIRE: 37 03:05:10 -10802.384134 0.0911 FIRE: 38 03:05:10 -10802.385106 0.0840 FIRE: 39 03:05:10 -10802.386168 0.0808 FIRE: 40 03:05:10 -10802.387250 0.0772 FIRE: 41 03:05:10 -10802.388296 0.0731 FIRE: 42 03:05:10 -10802.389370 0.0682 FIRE: 43 03:05:10 -10802.390443 0.0625 FIRE: 44 03:05:10 -10802.391530 0.0560 FIRE: 45 03:05:11 -10802.392691 0.0488 FIRE: 46 03:05:11 -10802.394008 0.0463 FIRE: 47 03:05:11 -10802.395515 0.0397 FIRE: 48 03:05:11 -10802.397109 0.0280 FIRE: 49 03:05:11 -10802.398543 0.0250 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -459.329742 Iterations: 197 Function evaluations: 425 Current VFE: -459.329742266 Energy of Supercell: -10374.9849272 Unrelaxed Cell Volume: 36365.4367371 Current Relaxed Cell Volume: 35465.1784947 Current Relaxation Volume: 900.258242439 Current Cell: [[ 2.92717084e+01 0.00000000e+00 0.00000000e+00] [ 6.82953501e-04 2.92717087e+01 0.00000000e+00] [ 4.97390147e-04 -3.25534177e-04 4.13910082e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:05:27 -10819.190785 0.6349 FIRE: 1 03:05:27 -10819.211051 0.4351 FIRE: 2 03:05:27 -10819.231030 0.2026 FIRE: 3 03:05:27 -10819.243198 0.2138 FIRE: 4 03:05:27 -10819.249172 0.2444 FIRE: 5 03:05:27 -10819.250488 0.2252 FIRE: 6 03:05:27 -10819.252726 0.1890 FIRE: 7 03:05:27 -10819.255257 0.1400 FIRE: 8 03:05:27 -10819.257466 0.0847 FIRE: 9 03:05:27 -10819.258996 0.0489 FIRE: 10 03:05:27 -10819.259880 0.0619 FIRE: 11 03:05:27 -10819.260437 0.0922 FIRE: 12 03:05:27 -10819.261070 0.1080 FIRE: 13 03:05:28 -10819.262014 0.1047 FIRE: 14 03:05:28 -10819.263270 0.0805 FIRE: 15 03:05:28 -10819.264499 0.0393 FIRE: 16 03:05:28 -10819.265218 0.0305 FIRE: 17 03:05:28 -10819.265272 0.0381 FIRE: 18 03:05:28 -10819.265365 0.0351 FIRE: 19 03:05:28 -10819.265526 0.0293 FIRE: 20 03:05:28 -10819.265711 0.0214 FIRE: 21 03:05:28 -10819.265871 0.0122 FIRE: 22 03:05:28 -10819.265972 0.0067 FIRE: 23 03:05:28 -10819.266006 0.0085 FIRE: 24 03:05:28 -10819.266008 0.0083 FIRE: 25 03:05:28 -10819.266012 0.0079 FIRE: 26 03:05:28 -10819.266017 0.0073 FIRE: 27 03:05:28 -10819.266024 0.0065 FIRE: 28 03:05:28 -10819.266032 0.0066 FIRE: 29 03:05:28 -10819.266040 0.0068 FIRE: 30 03:05:28 -10819.266049 0.0070 FIRE: 31 03:05:28 -10819.266058 0.0069 FIRE: 32 03:05:28 -10819.266069 0.0067 FIRE: 33 03:05:28 -10819.266079 0.0060 FIRE: 34 03:05:28 -10819.266091 0.0049 FIRE: 35 03:05:28 -10819.266103 0.0046 FIRE: 36 03:05:28 -10819.266115 0.0050 FIRE: 37 03:05:28 -10819.266129 0.0050 FIRE: 38 03:05:28 -10819.266141 0.0044 FIRE: 39 03:05:28 -10819.266153 0.0033 FIRE: 40 03:05:28 -10819.266162 0.0019 FIRE: 41 03:05:28 -10819.266164 0.0013 FIRE: 42 03:05:28 -10819.266165 0.0012 FIRE: 43 03:05:28 -10819.266165 0.0012 FIRE: 44 03:05:28 -10819.266165 0.0011 FIRE: 45 03:05:28 -10819.266166 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -459.405427 Iterations: 398 Function evaluations: 716 Current VFE: -459.405426791 Energy of Supercell: -10374.9849272 Unrelaxed Cell Volume: 36365.4367371 Current Relaxed Cell Volume: 35465.0106953 Current Relaxation Volume: 900.426041766 Current Cell: [[ 2.92703942e+01 0.00000000e+00 0.00000000e+00] [ 2.80246970e-04 2.92703930e+01 0.00000000e+00] [ 3.46177056e-04 -5.71395872e-04 4.13945313e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:05:55 -10819.266469 0.0024 FIRE: 1 03:05:55 -10819.266470 0.0016 FIRE: 2 03:05:55 -10819.266471 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -459.405439 Iterations: 343 Function evaluations: 608 Current VFE: -459.405438904 Energy of Supercell: -10374.9849272 Unrelaxed Cell Volume: 36365.4367371 Current Relaxed Cell Volume: 35465.0127715 Current Relaxation Volume: 900.423965626 Current Cell: [[ 2.92703928e+01 0.00000000e+00 0.00000000e+00] [ 1.50169974e-06 2.92703928e+01 0.00000000e+00] [-6.85054245e-08 2.94362144e-08 4.13945361e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 03:06:16 -10819.266481 0.0011 FIRE: 1 03:06:16 -10819.266482 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -459.405439 Iterations: 126 Function evaluations: 300 Current VFE: -459.405439143 Energy of Supercell: -10374.9849272 Unrelaxed Cell Volume: 36365.4367371 Current Relaxed Cell Volume: 35465.0120388 Current Relaxation Volume: 900.424698268 Current Cell: [[ 2.92703925e+01 0.00000000e+00 0.00000000e+00] [ 1.53084338e-06 2.92703924e+01 0.00000000e+00] [-6.97138070e-08 2.92059705e-08 4.13945362e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 03:06:26 -10819.266482 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -459.405439 Iterations: 112 Function evaluations: 280 Step Time Energy fmax FIRE: 0 03:06:35 -10819.266482 0.0008 FIRE: 1 03:06:35 -10819.266482 0.0007 FIRE: 2 03:06:35 -10819.266482 0.0005 FIRE: 3 03:06:35 -10819.266482 0.0004 FIRE: 4 03:06:35 -10819.266483 0.0003 FIRE: 5 03:06:35 -10819.266483 0.0002 FIRE: 6 03:06:35 -10819.266483 0.0002 FIRE: 7 03:06:35 -10819.266483 0.0002 FIRE: 8 03:06:35 -10819.266483 0.0001 FIRE: 9 03:06:35 -10819.266483 0.0001 FIRE: 10 03:06:35 -10819.266483 0.0001 FIRE: 11 03:06:35 -10819.266483 0.0001 FIRE: 12 03:06:35 -10819.266483 0.0001 FIRE: 13 03:06:35 -10819.266483 0.0001 FIRE: 14 03:06:35 -10819.266483 0.0001 FIRE: 15 03:06:35 -10819.266483 0.0000 FIRE: 16 03:06:35 -10819.266483 0.0000 FIRE: 17 03:06:35 -10819.266483 0.0000 FIRE: 18 03:06:35 -10819.266483 0.0000 FIRE: 19 03:06:35 -10819.266483 0.0000 Optimization terminated successfully. Current function value: -459.405441 Iterations: 188 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -459.405440771 Vacancy Formation Energy (unrelaxed): 15.1238847335 Unrelaxed Cell Volume: 36365.4367371 Relaxed Cell Volume: 35465.0120388 Relaxation Volume: 900.424698268 Relaxed Cell Vector: [29.270388901691607, 1.577355178021517e-06, 29.2703905770275, -6.742624464490044e-08, 3.0093238876056855e-08, 41.39454384873059] Unrelaxed Cell Vector: [33.130622997850004, 0.0, 33.130622997850004, 0.0, 0.0, 33.130622997850004] Relaxed Cell: [[ 2.92703889e+01 0.00000000e+00 0.00000000e+00] [ 1.57735518e-06 2.92703906e+01 0.00000000e+00] [-6.74262446e-08 3.00932389e-08 4.13945438e+01]] Unrelaxed Cell: [[33.130623 0. 0. ] [ 0. 33.130623 0. ] [ 0. 0. 33.130623]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [15.123884733481646, 15.123884733489831, 15.123884733513478] Formation Energy By Size: [-157.060432983169, -283.26922844199, -459.40544077069535] Relaxation Volume By Size: [329.37303774357133, 567.7514094922299, 900.4246982681216] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [15.12388473 15.12388473] Fitting Results: (array([ 1.51238847e+01, -2.42839127e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-157.06043298 -283.26922844] Fitting Results: (array([ -456.63295847, 37446.56568558]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [329.37303774 567.75140949] Fitting Results: (array([ 895.19422783, -70727.64876059]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [15.12388473 15.12388473] Fitting Results: (array([ 1.51238847e+01, -1.37963294e-08]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-283.26922844 -459.40544077] Fitting Results: (array([ -758.97569166, 102752.59605519]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [567.75140949 900.42469827] Fitting Results: (array([ 1466.23123666, -194071.64266794]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [15.12388473 15.12388473 15.12388473] Fitting Results: (array([ 1.51238847e+01, -5.72703035e-09]), array([1.07423125e-22]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-157.06043298 -283.26922844 -459.40544077] Fitting Results: (array([ -592.17247161, 56402.55480386]), array([3545.54755097]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [329.37303774 567.75140949 900.42469827] Fitting Results: (array([ 1151.18873229, -106529.96889979]), array([12647.73495919]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [15.12388473 15.12388473 15.12388473] Fitting Results: (array([ 1.51238847e+01, -7.47612947e-08, 2.94294026e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-157.06043298 -283.26922844 -459.40544077] Fitting Results: (array([-1.07594791e+03, 4.53006899e+05, -1.69072982e+06]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [329.37303774 567.75140949 900.42469827] Fitting Results: (array([ 2.06489907e+03, -8.55599597e+05, 3.19329422e+06]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [15.12388473 15.12388473 15.12388473] Fitting Results: (array([ 1.51238847e+01, -4.16060955e-08, 6.89900652e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-157.06043298 -283.26922844 -459.40544077] Fitting Results: (array([-9.88971739e+02, 2.62529081e+05, -3.96350419e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [329.37303774 567.75140949 900.42469827] Fitting Results: (array([ 1.90062651e+03, -4.95842699e+05, 7.48590037e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [15.12388473 15.12388473 15.12388473] Fitting Results: (array([ 1.51238847e+01, -3.06632021e-08, 2.23567237e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-157.06043298 -283.26922844 -459.40544077] Fitting Results: (array([-9.32337351e+02, 1.99661763e+05, -1.28440186e+07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [329.37303774 567.75140949 900.42469827] Fitting Results: (array([ 1.79366071e+03, -3.77104721e+05, 2.42585951e+07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([15.123884733501079, 15.1238847335537]) list([15.123884733524667]) list([15.123884733608865]) list([15.12388473359373]) list([15.123884733583878])] Formation Energy Fits By Size: [list([-456.6329584678429, -758.975691660462]) list([-592.1724716072558]) list([-1075.9479119430457]) list([-988.9717391467447]) list([-932.3373506011832])] Relaxation Volume Fits By Size: [list([895.1942278282993, 1466.231236658615]) list([1151.188732290684]) list([2064.8990684968476]) list([1900.626512551319]) list([1793.6607141989316])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 15.1238847335537 "source-unit" "eV" "source-std-uncert-value" 1.6280173449810028e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 4.73294614255 "source-unit" "angstrom" } "host-b" { "source-value" 4.73294614255 "source-unit" "angstrom" } "host-c" { "source-value" 4.73294614255 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ba" ] } "reservoir-cohesive-potential-energy" { "source-value" 15.123884733483639 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.73294614255 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.73294614255 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.73294614255 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ba" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -758.975691660462 "source-unit" "eV" "source-std-uncert-value" 316.97222028258375 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 4.73294614255 "source-unit" "angstrom" } "host-b" { "source-value" 4.73294614255 "source-unit" "angstrom" } "host-c" { "source-value" 4.73294614255 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ba" ] } "reservoir-cohesive-potential-energy" { "source-value" 15.123884733483639 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.73294614255 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.73294614255 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.73294614255 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ba" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1466.231236658615 "source-unit" "angstrom^3" "source-std-uncert-value" 598.6678318382327 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 4.73294614255 "source-unit" "angstrom" } "host-b" { "source-value" 4.73294614255 "source-unit" "angstrom" } "host-c" { "source-value" 4.73294614255 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ba" ] } } ]