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 Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ba__MO_143487634619_001 [5.07968825102] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[25.39844126 0. 0. ] [ 0. 25.39844126 0. ] [ 0. 0. 25.39844126]] Unrelaxed Cell Vector: [25.398441255100003, 0.0, 25.398441255100003, 0.0, 0.0, 25.398441255100003] Unrelaxed Cell Energy: -404.268609483 Energy of Unrelaxed Cell With Vacancy: -404.268609483 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:21 -401.034461 0.3161 FIRE: 1 21:54:21 -401.042864 0.3119 FIRE: 2 21:54:21 -401.059160 0.3037 FIRE: 3 21:54:21 -401.082374 0.2915 FIRE: 4 21:54:21 -401.111162 0.2757 FIRE: 5 21:54:21 -401.143944 0.2567 FIRE: 6 21:54:21 -401.179062 0.2349 FIRE: 7 21:54:21 -401.214940 0.2110 FIRE: 8 21:54:21 -401.253890 0.1828 FIRE: 9 21:54:21 -401.294521 0.1504 FIRE: 10 21:54:21 -401.335421 0.1149 FIRE: 11 21:54:21 -401.375685 0.1080 FIRE: 12 21:54:21 -401.415401 0.1188 FIRE: 13 21:54:21 -401.455013 0.1180 FIRE: 14 21:54:21 -401.494575 0.1014 FIRE: 15 21:54:21 -401.530564 0.0677 FIRE: 16 21:54:21 -401.557944 0.0433 FIRE: 17 21:54:21 -401.574578 0.0457 FIRE: 18 21:54:21 -401.582800 0.0569 FIRE: 19 21:54:21 -401.584984 0.0544 FIRE: 20 21:54:21 -401.589104 0.0495 FIRE: 21 21:54:21 -401.594706 0.0425 FIRE: 22 21:54:21 -401.601197 0.0357 FIRE: 23 21:54:21 -401.607939 0.0322 FIRE: 24 21:54:21 -401.614364 0.0277 FIRE: 25 21:54:21 -401.620003 0.0224 FIRE: 26 21:54:21 -401.624960 0.0154 FIRE: 27 21:54:21 -401.628740 0.0107 FIRE: 28 21:54:21 -401.631011 0.0144 FIRE: 29 21:54:21 -401.631717 0.0154 FIRE: 30 21:54:21 -401.631826 0.0153 FIRE: 31 21:54:21 -401.632037 0.0151 FIRE: 32 21:54:21 -401.632339 0.0149 FIRE: 33 21:54:21 -401.632714 0.0145 FIRE: 34 21:54:21 -401.633144 0.0141 FIRE: 35 21:54:21 -401.633605 0.0135 FIRE: 36 21:54:21 -401.634076 0.0128 FIRE: 37 21:54:21 -401.634586 0.0119 FIRE: 38 21:54:21 -401.635109 0.0107 FIRE: 39 21:54:21 -401.635616 0.0091 FIRE: 40 21:54:21 -401.636082 0.0071 FIRE: 41 21:54:21 -401.636494 0.0058 FIRE: 42 21:54:21 -401.636862 0.0046 FIRE: 43 21:54:21 -401.637211 0.0047 FIRE: 44 21:54:21 -401.637581 0.0051 FIRE: 45 21:54:21 -401.637983 0.0058 FIRE: 46 21:54:21 -401.638382 0.0061 FIRE: 47 21:54:21 -401.638717 0.0044 FIRE: 48 21:54:21 -401.638826 0.0037 FIRE: 49 21:54:21 -401.638837 0.0036 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.011807 Iterations: 284 Function evaluations: 554 Current VFE: 1.01180673903 Energy of Supercell: -404.268609483 Unrelaxed Cell Volume: 16384.0472656 Current Relaxed Cell Volume: 16362.1720356 Current Relaxation Volume: 21.8752299604 Current Cell: [[ 2.53871314e+01 0.00000000e+00 0.00000000e+00] [ 7.35307788e-05 2.53871319e+01 0.00000000e+00] [-9.73131295e-06 2.58080941e-05 2.53871345e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:29 -401.639728 0.0033 FIRE: 1 21:54:29 -401.639732 0.0033 FIRE: 2 21:54:29 -401.639739 0.0032 FIRE: 3 21:54:29 -401.639748 0.0030 FIRE: 4 21:54:29 -401.639761 0.0029 FIRE: 5 21:54:29 -401.639775 0.0027 FIRE: 6 21:54:29 -401.639790 0.0024 FIRE: 7 21:54:29 -401.639805 0.0022 FIRE: 8 21:54:29 -401.639822 0.0019 FIRE: 9 21:54:29 -401.639838 0.0015 FIRE: 10 21:54:29 -401.639854 0.0012 FIRE: 11 21:54:29 -401.639866 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.011669 Iterations: 234 Function evaluations: 470 Current VFE: 1.01166923541 Energy of Supercell: -404.268609483 Unrelaxed Cell Volume: 16384.0472656 Current Relaxed Cell Volume: 16362.1758275 Current Relaxation Volume: 21.8714380608 Current Cell: [[ 2.53871334e+01 0.00000000e+00 0.00000000e+00] [-2.39470678e-07 2.53871350e+01 0.00000000e+00] [-1.68059215e-05 2.32639954e-06 2.53871353e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:35 -401.639866 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.011669 Iterations: 157 Function evaluations: 354 Step Time Energy fmax FIRE: 0 21:54:40 -401.639866 0.0009 FIRE: 1 21:54:40 -401.639866 0.0009 FIRE: 2 21:54:40 -401.639867 0.0009 FIRE: 3 21:54:40 -401.639868 0.0008 FIRE: 4 21:54:40 -401.639869 0.0008 FIRE: 5 21:54:40 -401.639870 0.0008 FIRE: 6 21:54:40 -401.639872 0.0007 FIRE: 7 21:54:40 -401.639873 0.0007 FIRE: 8 21:54:40 -401.639875 0.0006 FIRE: 9 21:54:40 -401.639877 0.0005 FIRE: 10 21:54:40 -401.639879 0.0005 FIRE: 11 21:54:40 -401.639882 0.0004 FIRE: 12 21:54:40 -401.639884 0.0003 FIRE: 13 21:54:40 -401.639886 0.0002 FIRE: 14 21:54:40 -401.639888 0.0002 FIRE: 15 21:54:40 -401.639889 0.0002 FIRE: 16 21:54:40 -401.639890 0.0003 FIRE: 17 21:54:40 -401.639890 0.0003 FIRE: 18 21:54:40 -401.639890 0.0003 FIRE: 19 21:54:40 -401.639890 0.0003 Optimization terminated successfully. Current function value: 1.011645 Iterations: 194 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.01164512725 Vacancy Formation Energy (unrelaxed): 1.61707443793 Unrelaxed Cell Volume: 16384.0472656 Relaxed Cell Volume: 16362.1758275 Relaxation Volume: 21.8714380608 Relaxed Cell Vector: [25.38714710686455, -2.4688768612167674e-07, 25.387146668177678, -1.6498915425689818e-05, 2.3685106952259323e-06, 25.387144437736588] Unrelaxed Cell Vector: [25.398441255100003, 0.0, 25.398441255100003, 0.0, 0.0, 25.398441255100003] Relaxed Cell: [[ 2.53871471e+01 0.00000000e+00 0.00000000e+00] [-2.46887686e-07 2.53871467e+01 0.00000000e+00] [-1.64989154e-05 2.36851070e-06 2.53871444e+01]] Unrelaxed Cell: [[25.39844126 0. 0. ] [ 0. 25.39844126 0. ] [ 0. 0. 25.39844126]] Supercell Size: 6 Unrelaxed Cell: [[30.47812951 0. 0. ] [ 0. 30.47812951 0. ] [ 0. 0. 30.47812951]] Unrelaxed Cell Vector: [30.478129506120002, 0.0, 30.478129506120002, 0.0, 0.0, 30.478129506120002] Unrelaxed Cell Energy: -698.576157187 Energy of Unrelaxed Cell With Vacancy: -698.576157187 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:48 -695.342008 0.3161 FIRE: 1 21:54:48 -695.350412 0.3119 FIRE: 2 21:54:48 -695.366709 0.3037 FIRE: 3 21:54:48 -695.389924 0.2915 FIRE: 4 21:54:48 -695.418714 0.2757 FIRE: 5 21:54:48 -695.451500 0.2567 FIRE: 6 21:54:48 -695.486624 0.2349 FIRE: 7 21:54:48 -695.522511 0.2110 FIRE: 8 21:54:48 -695.561476 0.1828 FIRE: 9 21:54:48 -695.602130 0.1505 FIRE: 10 21:54:48 -695.643064 0.1149 FIRE: 11 21:54:48 -695.683374 0.1080 FIRE: 12 21:54:48 -695.723142 0.1189 FIRE: 13 21:54:48 -695.762802 0.1180 FIRE: 14 21:54:48 -695.802435 0.1016 FIRE: 15 21:54:48 -695.838412 0.0679 FIRE: 16 21:54:48 -695.865931 0.0433 FIRE: 17 21:54:48 -695.882465 0.0457 FIRE: 18 21:54:48 -695.890607 0.0565 FIRE: 19 21:54:48 -695.892772 0.0540 FIRE: 20 21:54:48 -695.896858 0.0492 FIRE: 21 21:54:48 -695.902418 0.0422 FIRE: 22 21:54:48 -695.908872 0.0358 FIRE: 23 21:54:48 -695.915601 0.0322 FIRE: 24 21:54:48 -695.922046 0.0278 FIRE: 25 21:54:48 -695.927807 0.0224 FIRE: 26 21:54:48 -695.933076 0.0155 FIRE: 27 21:54:48 -695.937463 0.0119 FIRE: 28 21:54:49 -695.940758 0.0141 FIRE: 29 21:54:49 -695.942960 0.0152 FIRE: 30 21:54:49 -695.944292 0.0248 FIRE: 31 21:54:49 -695.945244 0.0323 FIRE: 32 21:54:49 -695.945506 0.0317 FIRE: 33 21:54:49 -695.946011 0.0305 FIRE: 34 21:54:49 -695.946723 0.0288 FIRE: 35 21:54:49 -695.947591 0.0265 FIRE: 36 21:54:49 -695.948558 0.0238 FIRE: 37 21:54:49 -695.949560 0.0208 FIRE: 38 21:54:49 -695.950539 0.0174 FIRE: 39 21:54:49 -695.951532 0.0135 FIRE: 40 21:54:49 -695.952470 0.0103 FIRE: 41 21:54:49 -695.953286 0.0082 FIRE: 42 21:54:49 -695.953906 0.0069 FIRE: 43 21:54:49 -695.954324 0.0075 FIRE: 44 21:54:49 -695.954618 0.0076 FIRE: 45 21:54:49 -695.954925 0.0082 FIRE: 46 21:54:49 -695.955379 0.0084 FIRE: 47 21:54:49 -695.955998 0.0079 FIRE: 48 21:54:49 -695.956645 0.0051 FIRE: 49 21:54:49 -695.956991 0.0039 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.001543 Iterations: 243 Function evaluations: 496 Current VFE: 1.00154258024 Energy of Supercell: -698.576157187 Unrelaxed Cell Volume: 28311.6336749 Current Relaxed Cell Volume: 28289.4113297 Current Relaxation Volume: 22.2223451923 Current Cell: [[3.04701504e+01 0.00000000e+00 0.00000000e+00] [3.10767942e-05 3.04701544e+01 0.00000000e+00] [5.29249547e-05 4.39598690e-05 3.04701546e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:18 -695.957540 0.0037 FIRE: 1 21:55:18 -695.957548 0.0037 FIRE: 2 21:55:18 -695.957564 0.0036 FIRE: 3 21:55:18 -695.957587 0.0035 FIRE: 4 21:55:18 -695.957616 0.0034 FIRE: 5 21:55:18 -695.957649 0.0032 FIRE: 6 21:55:18 -695.957686 0.0030 FIRE: 7 21:55:18 -695.957724 0.0027 FIRE: 8 21:55:18 -695.957766 0.0024 FIRE: 9 21:55:18 -695.957810 0.0021 FIRE: 10 21:55:18 -695.957854 0.0019 FIRE: 11 21:55:19 -695.957893 0.0018 FIRE: 12 21:55:19 -695.957924 0.0015 FIRE: 13 21:55:19 -695.957949 0.0011 FIRE: 14 21:55:19 -695.957956 0.0009 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.001127 Iterations: 146 Function evaluations: 348 Current VFE: 1.00112675012 Energy of Supercell: -698.576157187 Unrelaxed Cell Volume: 28311.6336749 Current Relaxed Cell Volume: 28288.9087552 Current Relaxation Volume: 22.7249197337 Current Cell: [[3.04699727e+01 0.00000000e+00 0.00000000e+00] [3.16931704e-05 3.04699734e+01 0.00000000e+00] [5.21504795e-05 4.46059172e-05 3.04699720e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:43 -695.957956 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.001127 Iterations: 224 Function evaluations: 454 Step Time Energy fmax FIRE: 0 21:56:16 -695.957956 0.0009 FIRE: 1 21:56:16 -695.957956 0.0009 FIRE: 2 21:56:16 -695.957957 0.0008 FIRE: 3 21:56:16 -695.957958 0.0008 FIRE: 4 21:56:16 -695.957960 0.0008 FIRE: 5 21:56:16 -695.957961 0.0007 FIRE: 6 21:56:16 -695.957963 0.0006 FIRE: 7 21:56:17 -695.957965 0.0006 FIRE: 8 21:56:17 -695.957966 0.0005 FIRE: 9 21:56:17 -695.957968 0.0004 FIRE: 10 21:56:17 -695.957970 0.0004 FIRE: 11 21:56:17 -695.957971 0.0003 FIRE: 12 21:56:17 -695.957972 0.0002 FIRE: 13 21:56:17 -695.957972 0.0002 FIRE: 14 21:56:17 -695.957972 0.0002 FIRE: 15 21:56:17 -695.957972 0.0002 FIRE: 16 21:56:17 -695.957972 0.0002 FIRE: 17 21:56:17 -695.957972 0.0002 FIRE: 18 21:56:17 -695.957972 0.0002 FIRE: 19 21:56:17 -695.957972 0.0002 Optimization terminated successfully. Current function value: 1.001110 Iterations: 278 Function evaluations: 583 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.00111030832 Vacancy Formation Energy (unrelaxed): 1.61707443793 Unrelaxed Cell Volume: 28311.6336749 Relaxed Cell Volume: 28288.9087552 Relaxation Volume: 22.7249197337 Relaxed Cell Vector: [30.46998124565701, 3.473074905362477e-05, 30.469971217020415, 9.77315502252452e-06, 9.96192755306226e-07, 30.469981696279195] Unrelaxed Cell Vector: [30.478129506120002, 0.0, 30.478129506120002, 0.0, 0.0, 30.478129506120002] Relaxed Cell: [[3.04699812e+01 0.00000000e+00 0.00000000e+00] [3.47307491e-05 3.04699712e+01 0.00000000e+00] [9.77315502e-06 9.96192755e-07 3.04699817e+01]] Unrelaxed Cell: [[30.47812951 0. 0. ] [ 0. 30.47812951 0. ] [ 0. 0. 30.47812951]] Supercell Size: 7 Unrelaxed Cell: [[35.55781776 0. 0. ] [ 0. 35.55781776 0. ] [ 0. 0. 35.55781776]] Unrelaxed Cell Vector: [35.55781775714, 0.0, 35.55781775714, 0.0, 0.0, 35.55781775714] Unrelaxed Cell Energy: -1109.31306442 Energy of Unrelaxed Cell With Vacancy: -1109.31306442 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:56 -1106.078916 0.3161 FIRE: 1 21:56:56 -1106.087320 0.3119 FIRE: 2 21:56:56 -1106.103616 0.3037 FIRE: 3 21:56:56 -1106.126831 0.2915 FIRE: 4 21:56:56 -1106.155621 0.2757 FIRE: 5 21:56:56 -1106.188407 0.2567 FIRE: 6 21:56:56 -1106.223530 0.2349 FIRE: 7 21:56:56 -1106.259418 0.2110 FIRE: 8 21:56:56 -1106.298382 0.1828 FIRE: 9 21:56:56 -1106.339035 0.1505 FIRE: 10 21:56:56 -1106.379970 0.1149 FIRE: 11 21:56:56 -1106.420282 0.1080 FIRE: 12 21:56:56 -1106.460057 0.1188 FIRE: 13 21:56:56 -1106.499733 0.1180 FIRE: 14 21:56:56 -1106.539401 0.1015 FIRE: 15 21:56:56 -1106.575424 0.0679 FIRE: 16 21:56:56 -1106.603048 0.0432 FIRE: 17 21:56:57 -1106.619617 0.0457 FIRE: 18 21:56:57 -1106.627741 0.0565 FIRE: 19 21:56:57 -1106.629904 0.0540 FIRE: 20 21:56:57 -1106.633986 0.0491 FIRE: 21 21:56:57 -1106.639541 0.0421 FIRE: 22 21:56:57 -1106.645989 0.0357 FIRE: 23 21:56:57 -1106.652714 0.0322 FIRE: 24 21:56:57 -1106.659153 0.0278 FIRE: 25 21:56:57 -1106.664905 0.0224 FIRE: 26 21:56:57 -1106.670156 0.0155 FIRE: 27 21:56:57 -1106.674512 0.0118 FIRE: 28 21:56:57 -1106.677774 0.0142 FIRE: 29 21:56:57 -1106.679992 0.0153 FIRE: 30 21:56:57 -1106.681491 0.0248 FIRE: 31 21:56:57 -1106.682900 0.0323 FIRE: 32 21:56:57 -1106.685010 0.0351 FIRE: 33 21:56:57 -1106.688300 0.0315 FIRE: 34 21:56:57 -1106.692278 0.0211 FIRE: 35 21:56:57 -1106.695374 0.0091 FIRE: 36 21:56:57 -1106.696341 0.0103 FIRE: 37 21:56:57 -1106.696625 0.0093 FIRE: 38 21:56:57 -1106.697120 0.0073 FIRE: 39 21:56:57 -1106.697703 0.0050 FIRE: 40 21:56:57 -1106.698246 0.0034 FIRE: 41 21:56:57 -1106.698657 0.0026 FIRE: 42 21:56:57 -1106.698907 0.0041 FIRE: 43 21:56:58 -1106.699024 0.0058 FIRE: 44 21:56:58 -1106.699058 0.0062 FIRE: 45 21:56:58 -1106.699070 0.0061 FIRE: 46 21:56:58 -1106.699092 0.0058 FIRE: 47 21:56:58 -1106.699123 0.0054 FIRE: 48 21:56:58 -1106.699160 0.0048 FIRE: 49 21:56:58 -1106.699199 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: 0.996407 Iterations: 269 Function evaluations: 528 Current VFE: 0.996406821009 Energy of Supercell: -1109.31306442 Unrelaxed Cell Volume: 44957.8256967 Current Relaxed Cell Volume: 44935.041461 Current Relaxation Volume: 22.784235724 Current Cell: [[3.55518112e+01 0.00000000e+00 0.00000000e+00] [2.03087382e-05 3.55518107e+01 0.00000000e+00] [1.03237340e-05 4.27157331e-05 3.55518080e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:58 -1106.699583 0.0035 FIRE: 1 21:57:58 -1106.699586 0.0035 FIRE: 2 21:57:58 -1106.699593 0.0034 FIRE: 3 21:57:59 -1106.699602 0.0032 FIRE: 4 21:57:59 -1106.699614 0.0030 FIRE: 5 21:57:59 -1106.699627 0.0027 FIRE: 6 21:57:59 -1106.699641 0.0024 FIRE: 7 21:57:59 -1106.699656 0.0020 FIRE: 8 21:57:59 -1106.699672 0.0016 FIRE: 9 21:57:59 -1106.699688 0.0011 FIRE: 10 21:57:59 -1106.699704 0.0006 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.996286 Iterations: 191 Function evaluations: 416 Current VFE: 0.996286346327 Energy of Supercell: -1109.31306442 Unrelaxed Cell Volume: 44957.8256967 Current Relaxed Cell Volume: 44934.9928777 Current Relaxation Volume: 22.8328190042 Current Cell: [[3.55518016e+01 0.00000000e+00 0.00000000e+00] [2.09591148e-05 3.55517970e+01 0.00000000e+00] [1.64127922e-05 9.45034259e-07 3.55517928e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:43 -1106.699704 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.996286 Iterations: 158 Function evaluations: 364 Step Time Energy fmax FIRE: 0 21:59:20 -1106.699704 0.0006 FIRE: 1 21:59:20 -1106.699704 0.0006 FIRE: 2 21:59:20 -1106.699705 0.0006 FIRE: 3 21:59:20 -1106.699707 0.0006 FIRE: 4 21:59:20 -1106.699709 0.0005 FIRE: 5 21:59:20 -1106.699712 0.0005 FIRE: 6 21:59:20 -1106.699715 0.0005 FIRE: 7 21:59:20 -1106.699719 0.0004 FIRE: 8 21:59:20 -1106.699723 0.0004 FIRE: 9 21:59:20 -1106.699728 0.0004 FIRE: 10 21:59:21 -1106.699734 0.0004 FIRE: 11 21:59:21 -1106.699741 0.0004 FIRE: 12 21:59:21 -1106.699748 0.0003 FIRE: 13 21:59:21 -1106.699755 0.0003 FIRE: 14 21:59:21 -1106.699763 0.0003 FIRE: 15 21:59:21 -1106.699771 0.0003 FIRE: 16 21:59:21 -1106.699778 0.0004 FIRE: 17 21:59:21 -1106.699784 0.0004 FIRE: 18 21:59:21 -1106.699788 0.0003 FIRE: 19 21:59:21 -1106.699789 0.0001 Optimization terminated successfully. Current function value: 0.996201 Iterations: 210 Function evaluations: 469 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.996200972249 Vacancy Formation Energy (unrelaxed): 1.61707443793 Unrelaxed Cell Volume: 44957.8256967 Relaxed Cell Volume: 44934.9928777 Relaxation Volume: 22.8328190042 Relaxed Cell Vector: [35.55179360636224, 2.0421793655589544e-05, 35.55178883261388, 1.6219689038709995e-05, 9.888894475063062e-07, 35.55179089210476] Unrelaxed Cell Vector: [35.55781775714, 0.0, 35.55781775714, 0.0, 0.0, 35.55781775714] Relaxed Cell: [[3.55517936e+01 0.00000000e+00 0.00000000e+00] [2.04217937e-05 3.55517888e+01 0.00000000e+00] [1.62196890e-05 9.88889448e-07 3.55517909e+01]] Unrelaxed Cell: [[35.55781776 0. 0. ] [ 0. 35.55781776 0. ] [ 0. 0. 35.55781776]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.617074437933411, 1.6170744379347752, 1.6170744379251119] Formation Energy By Size: [1.0116451272474478, 1.001110308324769, 0.9962009722489711] Relaxation Volume By Size: [21.871438060803484, 22.72491973365686, 22.83281900424481] [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: [1.61707444 1.61707444] Fitting Results: (array([ 1.61707444e+00, -4.04825046e-10]), 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: [1.01164513 1.00111031] Fitting Results: (array([0.9866394, 3.1257155]), 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: [21.87143806 22.72491973] Fitting Results: (array([ 23.89728467, -253.23082601]), 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: [1.61707444 1.61707444] Fitting Results: (array([1.61707444e+00, 5.63727486e-09]), 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: [1.00111031 0.99620097] Fitting Results: (array([0.98785124, 2.86395977]), 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: [22.72491973 22.832819 ] Fitting Results: (array([ 23.01633272, -62.94520598]), 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: [1.61707444 1.61707444 1.61707444] Fitting Results: (array([1.61707444e+00, 1.34903765e-09]), array([3.03494845e-23]), 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: [1.01164513 1.00111031 0.99620097] Fitting Results: (array([0.98718266, 3.04973724]), array([5.695989e-08]), 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: [21.87143806 22.72491973 22.832819 ] Fitting Results: (array([ 23.50235605, -197.9977622 ]), array([0.03010154]), 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: [1.61707444 1.61707444 1.61707444] Fitting Results: (array([ 1.61707444e+00, 3.80427346e-08, -1.56425739e-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: [1.01164513 1.00111031 0.99620097] Fitting Results: (array([0.9891217 , 1.46009139, 6.77668232]), 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: [21.87143806 22.72491973 22.832819 ] Fitting Results: (array([ 22.09275407, 957.60920403, -4926.36852759]), 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: [1.61707444 1.61707444 1.61707444] Fitting Results: (array([ 1.61707444e+00, 2.04197926e-08, -3.66702039e-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: [1.01164513 1.00111031 0.99620097] Fitting Results: (array([ 0.98877309, 2.22355321, 15.88628085]), 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: [21.87143806 22.72491973 22.832819 ] Fitting Results: (array([ 22.34618113, 402.60395297, -11548.67090911]), 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: [1.61707444 1.61707444 1.61707444] Fitting Results: (array([ 1.61707444e+00, 1.46033301e-08, -1.18832416e-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: [1.01164513 1.00111031 0.99620097] Fitting Results: (array([ 0.98854609, 2.47553424, 51.48062837]), 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: [21.87143806 22.72491973 22.832819 ] Fitting Results: (array([ 2.25111997e+01, 2.19424139e+02, -3.74242934e+04]), 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([1.6170744379366495, 1.6170744379086763]) list([1.6170744379241095]) list([1.61707443787935]) list([1.6170744378873971]) list([1.6170744378926378])] Formation Energy Fits By Size: [list([0.9866394032111993, 0.9878512353011575]) list([0.9871826645945481]) list([0.9891217044277258]) list([0.988773091725369]) list([0.9885460931509041])] Relaxation Volume Fits By Size: [list([23.89728466889502, 23.016332724299907]) list([23.502356051266993]) list([22.09275407270826]) list([22.346181127988363]) list([22.511199728545844])] [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" 1.6170744379086763 "source-unit" "eV" "source-std-uncert-value" 8.537407757103714e-05 } "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" 5.07968825102 "source-unit" "angstrom" } "host-b" { "source-value" 5.07968825102 "source-unit" "angstrom" } "host-c" { "source-value" 5.07968825102 "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" 1.617074437932472 "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" 5.07968825102 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.07968825102 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.07968825102 "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" 0.9878512353011575 "source-unit" "eV" "source-std-uncert-value" 0.0012733344158878627 } "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" 5.07968825102 "source-unit" "angstrom" } "host-b" { "source-value" 5.07968825102 "source-unit" "angstrom" } "host-c" { "source-value" 5.07968825102 "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" 1.617074437932472 "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" 5.07968825102 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.07968825102 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.07968825102 "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" 23.016332724299907 "source-unit" "angstrom^3" "source-std-uncert-value" 0.9238608084992553 } "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" 5.07968825102 "source-unit" "angstrom" } "host-b" { "source-value" 5.07968825102 "source-unit" "angstrom" } "host-c" { "source-value" 5.07968825102 "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" ] } } ]