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: He hcp LennardJones612_UniversalShifted__MO_959249795837_002 [0.5419651297829999, 0.932165069592] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[ 2.70982565 0. 0. ] [-1.35491282 2.34677785 0. ] [ 0. 0. 4.66082535]] Unrelaxed Cell Vector: [2.7098256489149994, -1.3549128244574997, 2.346777851787041, 0.0, 0.0, 4.6608253479599995] Unrelaxed Cell Energy: -1.93139986131 Energy of Unrelaxed Cell With Vacancy: -1.93139986131 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:01:09 -1.915949 0.0055 FIRE: 1 02:01:09 -1.915951 0.0054 FIRE: 2 02:01:09 -1.915955 0.0053 FIRE: 3 02:01:09 -1.915960 0.0051 FIRE: 4 02:01:09 -1.915968 0.0049 FIRE: 5 02:01:09 -1.915976 0.0045 FIRE: 6 02:01:09 -1.915985 0.0042 FIRE: 7 02:01:09 -1.915994 0.0038 FIRE: 8 02:01:09 -1.916005 0.0033 FIRE: 9 02:01:09 -1.916015 0.0027 FIRE: 10 02:01:09 -1.916026 0.0020 FIRE: 11 02:01:10 -1.916035 0.0012 FIRE: 12 02:01:10 -1.916042 0.0010 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.021920 Iterations: 221 Function evaluations: 436 Current VFE: -0.021920220852 Energy of Supercell: -1.93139986131 Unrelaxed Cell Volume: 29.6398607621 Current Relaxed Cell Volume: 28.5572098867 Current Relaxation Volume: 1.08265087541 Current Cell: [[ 2.72300441e+00 0.00000000e+00 0.00000000e+00] [-1.36150224e+00 2.35819103e+00 0.00000000e+00] [ 1.04513879e-04 7.09701264e-05 4.44721827e+00]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:01:21 -1.945594 0.0039 FIRE: 1 02:01:21 -1.945596 0.0039 FIRE: 2 02:01:21 -1.945598 0.0038 FIRE: 3 02:01:21 -1.945601 0.0036 FIRE: 4 02:01:21 -1.945605 0.0034 FIRE: 5 02:01:21 -1.945609 0.0032 FIRE: 6 02:01:21 -1.945614 0.0029 FIRE: 7 02:01:21 -1.945619 0.0026 FIRE: 8 02:01:21 -1.945624 0.0022 FIRE: 9 02:01:21 -1.945630 0.0018 FIRE: 10 02:01:21 -1.945634 0.0013 FIRE: 11 02:01:21 -1.945638 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.021964 Iterations: 556 Function evaluations: 954 Current VFE: -0.0219641856867 Energy of Supercell: -1.93139986131 Unrelaxed Cell Volume: 29.6398607621 Current Relaxed Cell Volume: 28.5558296705 Current Relaxation Volume: 1.08403109163 Current Cell: [[ 2.72302688e+00 0.00000000e+00 0.00000000e+00] [-1.36151336e+00 2.35821049e+00 0.00000000e+00] [ 4.26059644e-07 1.64607632e-07 4.44692994e+00]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:01:46 -1.945638 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.021964 Iterations: 138 Function evaluations: 305 Step Time Energy fmax FIRE: 0 02:01:54 -1.945638 0.0009 FIRE: 1 02:01:54 -1.945639 0.0009 FIRE: 2 02:01:54 -1.945639 0.0009 FIRE: 3 02:01:54 -1.945639 0.0009 FIRE: 4 02:01:54 -1.945639 0.0009 FIRE: 5 02:01:54 -1.945640 0.0008 FIRE: 6 02:01:54 -1.945640 0.0008 FIRE: 7 02:01:54 -1.945641 0.0007 FIRE: 8 02:01:54 -1.945642 0.0007 FIRE: 9 02:01:54 -1.945642 0.0006 FIRE: 10 02:01:54 -1.945643 0.0006 FIRE: 11 02:01:54 -1.945644 0.0005 FIRE: 12 02:01:54 -1.945645 0.0004 FIRE: 13 02:01:54 -1.945645 0.0003 FIRE: 14 02:01:54 -1.945646 0.0003 FIRE: 15 02:01:54 -1.945646 0.0002 FIRE: 16 02:01:54 -1.945646 0.0002 FIRE: 17 02:01:54 -1.945646 0.0002 FIRE: 18 02:01:54 -1.945646 0.0002 FIRE: 19 02:01:54 -1.945646 0.0002 Optimization terminated successfully. Current function value: -0.021972 Iterations: 248 Function evaluations: 509 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.0219718699833 Vacancy Formation Energy (unrelaxed): 0.00772559944523 Unrelaxed Cell Volume: 29.6398607621 Relaxed Cell Volume: 28.5558296705 Relaxation Volume: 1.08403109163 Relaxed Cell Vector: [2.723044384487674, -1.3615222220913452, 2.3582256234450014, 4.279520754394247e-07, 1.7028612036827037e-07, 4.44677684298029] Unrelaxed Cell Vector: [2.7098256489149994, -1.3549128244574997, 2.346777851787041, 0.0, 0.0, 4.6608253479599995] Relaxed Cell: [[ 2.72304438e+00 0.00000000e+00 0.00000000e+00] [-1.36152222e+00 2.35822562e+00 0.00000000e+00] [ 4.27952075e-07 1.70286120e-07 4.44677684e+00]] Unrelaxed Cell: [[ 2.70982565 0. 0. ] [-1.35491282 2.34677785 0. ] [ 0. 0. 4.66082535]] Supercell Size: 6 Unrelaxed Cell: [[ 3.25179078 0. 0. ] [-1.62589539 2.81613342 0. ] [ 0. 0. 5.59299042]] Unrelaxed Cell Vector: [3.2517907786979996, -1.6258953893489998, 2.816133422144449, 0.0, 0.0, 5.5929904175519995] Unrelaxed Cell Energy: -3.33745896034 Energy of Unrelaxed Cell With Vacancy: -3.33745896034 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:02:08 -3.322008 0.0055 FIRE: 1 02:02:08 -3.322010 0.0054 FIRE: 2 02:02:08 -3.322014 0.0053 FIRE: 3 02:02:08 -3.322020 0.0051 FIRE: 4 02:02:08 -3.322027 0.0049 FIRE: 5 02:02:08 -3.322035 0.0045 FIRE: 6 02:02:08 -3.322044 0.0042 FIRE: 7 02:02:08 -3.322054 0.0038 FIRE: 8 02:02:08 -3.322064 0.0033 FIRE: 9 02:02:08 -3.322075 0.0027 FIRE: 10 02:02:08 -3.322085 0.0020 FIRE: 11 02:02:08 -3.322094 0.0012 FIRE: 12 02:02:08 -3.322101 0.0011 FIRE: 13 02:02:08 -3.322106 0.0010 FIRE: 14 02:02:08 -3.322108 0.0010 FIRE: 15 02:02:08 -3.322109 0.0015 FIRE: 16 02:02:08 -3.322109 0.0015 FIRE: 17 02:02:08 -3.322109 0.0014 FIRE: 18 02:02:08 -3.322110 0.0013 FIRE: 19 02:02:08 -3.322111 0.0012 FIRE: 20 02:02:08 -3.322112 0.0011 FIRE: 21 02:02:08 -3.322114 0.0010 Relaxation Completed. Steps: 21 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.043617 Iterations: 205 Function evaluations: 420 Current VFE: -0.0436165754494 Energy of Supercell: -3.33745896034 Unrelaxed Cell Volume: 51.2176793969 Current Relaxed Cell Volume: 49.3481986052 Current Relaxation Volume: 1.86948079167 Current Cell: [[ 3.26764959e+00 0.00000000e+00 0.00000000e+00] [-1.63382473e+00 2.82986758e+00 0.00000000e+00] [ 1.05539379e-04 6.94634940e-05 5.33666218e+00]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:02:23 -3.373350 0.0041 FIRE: 1 02:02:23 -3.373351 0.0041 FIRE: 2 02:02:23 -3.373354 0.0040 FIRE: 3 02:02:23 -3.373358 0.0038 FIRE: 4 02:02:23 -3.373363 0.0036 FIRE: 5 02:02:23 -3.373369 0.0034 FIRE: 6 02:02:23 -3.373375 0.0031 FIRE: 7 02:02:23 -3.373382 0.0028 FIRE: 8 02:02:23 -3.373389 0.0024 FIRE: 9 02:02:23 -3.373397 0.0020 FIRE: 10 02:02:23 -3.373404 0.0016 FIRE: 11 02:02:23 -3.373410 0.0012 FIRE: 12 02:02:23 -3.373415 0.0009 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.043682 Iterations: 489 Function evaluations: 841 Current VFE: -0.0436819105828 Energy of Supercell: -3.33745896034 Unrelaxed Cell Volume: 51.2176793969 Current Relaxed Cell Volume: 49.3468795412 Current Relaxation Volume: 1.87079985568 Current Cell: [[ 3.26769527e+00 0.00000000e+00 0.00000000e+00] [-1.63384762e+00 2.82990715e+00 0.00000000e+00] [ 2.46097824e-07 2.71236536e-07 5.33637032e+00]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:02:50 -3.373415 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.043682 Iterations: 170 Function evaluations: 340 Step Time Energy fmax FIRE: 0 02:03:01 -3.373415 0.0009 FIRE: 1 02:03:01 -3.373415 0.0009 FIRE: 2 02:03:01 -3.373416 0.0009 FIRE: 3 02:03:01 -3.373416 0.0009 FIRE: 4 02:03:01 -3.373417 0.0008 FIRE: 5 02:03:01 -3.373417 0.0008 FIRE: 6 02:03:01 -3.373418 0.0008 FIRE: 7 02:03:01 -3.373418 0.0007 FIRE: 8 02:03:01 -3.373419 0.0007 FIRE: 9 02:03:01 -3.373420 0.0006 FIRE: 10 02:03:01 -3.373421 0.0006 FIRE: 11 02:03:01 -3.373422 0.0005 FIRE: 12 02:03:01 -3.373423 0.0005 FIRE: 13 02:03:01 -3.373424 0.0004 FIRE: 14 02:03:01 -3.373424 0.0003 FIRE: 15 02:03:01 -3.373425 0.0002 FIRE: 16 02:03:01 -3.373425 0.0001 FIRE: 17 02:03:01 -3.373425 0.0002 FIRE: 18 02:03:01 -3.373425 0.0002 FIRE: 19 02:03:01 -3.373426 0.0002 Optimization terminated successfully. Current function value: -0.043692 Iterations: 226 Function evaluations: 496 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -0.0436922026215 Vacancy Formation Energy (unrelaxed): 0.00772559944525 Unrelaxed Cell Volume: 51.2176793969 Relaxed Cell Volume: 49.3468795412 Relaxation Volume: 1.87079985568 Relaxed Cell Vector: [3.267719915901663, -1.6338599354459098, 2.8299283426579067, 2.527864138290535e-07, 2.6797223582321146e-07, 5.33625262012744] Unrelaxed Cell Vector: [3.2517907786979996, -1.6258953893489998, 2.816133422144449, 0.0, 0.0, 5.5929904175519995] Relaxed Cell: [[ 3.26771992e+00 0.00000000e+00 0.00000000e+00] [-1.63385994e+00 2.82992834e+00 0.00000000e+00] [ 2.52786414e-07 2.67972236e-07 5.33625262e+00]] Unrelaxed Cell: [[ 3.25179078 0. 0. ] [-1.62589539 2.81613342 0. ] [ 0. 0. 5.59299042]] Supercell Size: 7 Unrelaxed Cell: [[ 3.79375591 0. 0. ] [-1.89687795 3.28548899 0. ] [ 0. 0. 6.52515549]] Unrelaxed Cell Vector: [3.7937559084809998, -1.8968779542404999, 3.285488992501857, 0.0, 0.0, 6.525155487144] Unrelaxed Cell Energy: -5.29976121943 Energy of Unrelaxed Cell With Vacancy: -5.29976121943 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:03:20 -5.284310 0.0055 FIRE: 1 02:03:20 -5.284312 0.0054 FIRE: 2 02:03:20 -5.284316 0.0053 FIRE: 3 02:03:20 -5.284322 0.0051 FIRE: 4 02:03:20 -5.284329 0.0049 FIRE: 5 02:03:20 -5.284337 0.0045 FIRE: 6 02:03:20 -5.284346 0.0042 FIRE: 7 02:03:20 -5.284356 0.0038 FIRE: 8 02:03:20 -5.284366 0.0033 FIRE: 9 02:03:20 -5.284377 0.0027 FIRE: 10 02:03:21 -5.284387 0.0020 FIRE: 11 02:03:21 -5.284396 0.0012 FIRE: 12 02:03:21 -5.284403 0.0011 FIRE: 13 02:03:21 -5.284408 0.0010 FIRE: 14 02:03:21 -5.284410 0.0010 FIRE: 15 02:03:21 -5.284411 0.0015 FIRE: 16 02:03:21 -5.284411 0.0015 FIRE: 17 02:03:21 -5.284412 0.0014 FIRE: 18 02:03:21 -5.284413 0.0013 FIRE: 19 02:03:21 -5.284414 0.0012 FIRE: 20 02:03:21 -5.284415 0.0011 FIRE: 21 02:03:21 -5.284417 0.0010 Relaxation Completed. Steps: 21 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.073929 Iterations: 216 Function evaluations: 438 Current VFE: -0.0739288331425 Energy of Supercell: -5.29976121943 Unrelaxed Cell Volume: 81.3317779312 Current Relaxed Cell Volume: 78.364643184 Current Relaxation Volume: 2.96713474715 Current Cell: [[ 3.81232735e+00 0.00000000e+00 0.00000000e+00] [-1.90616367e+00 3.30157240e+00 0.00000000e+00] [ 6.12737364e-05 1.15977436e-04 6.22600048e+00]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:03:52 -5.365964 0.0041 FIRE: 1 02:03:52 -5.365966 0.0041 FIRE: 2 02:03:52 -5.365969 0.0040 FIRE: 3 02:03:52 -5.365973 0.0038 FIRE: 4 02:03:52 -5.365978 0.0036 FIRE: 5 02:03:52 -5.365984 0.0034 FIRE: 6 02:03:52 -5.365990 0.0031 FIRE: 7 02:03:52 -5.365997 0.0028 FIRE: 8 02:03:52 -5.366004 0.0024 FIRE: 9 02:03:52 -5.366011 0.0020 FIRE: 10 02:03:52 -5.366018 0.0016 FIRE: 11 02:03:52 -5.366025 0.0012 FIRE: 12 02:03:52 -5.366030 0.0009 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.073994 Iterations: 306 Function evaluations: 562 Current VFE: -0.0739942339384 Energy of Supercell: -5.29976121943 Unrelaxed Cell Volume: 81.3317779312 Current Relaxed Cell Volume: 78.3633268917 Current Relaxation Volume: 2.96845103949 Current Cell: [[ 3.81236090e+00 0.00000000e+00 0.00000000e+00] [-1.90618095e+00 3.30160135e+00 0.00000000e+00] [ 7.83756212e-05 1.18145264e-05 6.22578651e+00]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:04:30 -5.366030 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.073994 Iterations: 313 Function evaluations: 571 Step Time Energy fmax FIRE: 0 02:05:11 -5.366030 0.0009 FIRE: 1 02:05:11 -5.366030 0.0009 FIRE: 2 02:05:11 -5.366030 0.0009 FIRE: 3 02:05:11 -5.366031 0.0009 FIRE: 4 02:05:12 -5.366031 0.0008 FIRE: 5 02:05:12 -5.366032 0.0008 FIRE: 6 02:05:12 -5.366032 0.0007 FIRE: 7 02:05:12 -5.366033 0.0007 FIRE: 8 02:05:12 -5.366034 0.0007 FIRE: 9 02:05:12 -5.366035 0.0006 FIRE: 10 02:05:12 -5.366035 0.0006 FIRE: 11 02:05:12 -5.366036 0.0005 FIRE: 12 02:05:12 -5.366037 0.0005 FIRE: 13 02:05:12 -5.366038 0.0004 FIRE: 14 02:05:12 -5.366039 0.0003 FIRE: 15 02:05:12 -5.366040 0.0002 FIRE: 16 02:05:12 -5.366040 0.0001 FIRE: 17 02:05:12 -5.366040 0.0002 FIRE: 18 02:05:12 -5.366040 0.0002 FIRE: 19 02:05:12 -5.366040 0.0002 Optimization terminated successfully. Current function value: -0.074004 Iterations: 312 Function evaluations: 621 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -0.0740044722692 Vacancy Formation Energy (unrelaxed): 0.00772559944526 Unrelaxed Cell Volume: 81.3317779312 Relaxed Cell Volume: 78.3633268917 Relaxation Volume: 2.96845103949 Relaxed Cell Vector: [3.8123779820344907, -1.906188982695598, 3.3016162743359714, 1.4413255103378303e-06, 1.799086843543377e-05, 6.225701279120679] Unrelaxed Cell Vector: [3.7937559084809998, -1.8968779542404999, 3.285488992501857, 0.0, 0.0, 6.525155487144] Relaxed Cell: [[ 3.81237798e+00 0.00000000e+00 0.00000000e+00] [-1.90618898e+00 3.30161627e+00 0.00000000e+00] [ 1.44132551e-06 1.79908684e-05 6.22570128e+00]] Unrelaxed Cell: [[ 3.79375591 0. 0. ] [-1.89687795 3.28548899 0. ] [ 0. 0. 6.52515549]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.007725599445228326, 0.007725599445248754, 0.007725599445261189] Formation Energy By Size: [-0.0219718699832534, -0.043692202621495646, -0.07400447226921703] Relaxation Volume By Size: [1.084031091633122, 1.8707998556764736, 2.9684510394945818] [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: [0.0077256 0.0077256] Fitting Results: (array([ 7.72559945e-03, -6.06153011e-12]), 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: [-0.02197187 -0.0436922 ] Fitting Results: (array([-0.07352782, 6.4444943 ]), 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: [1.08403109 1.87079986] Fitting Results: (array([ 2.95152618, -233.43688603]), 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: [0.0077256 0.0077256] Fitting Results: (array([ 7.72559945e-03, -7.25457033e-12]), 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: [-0.0436922 -0.07400447] Fitting Results: (array([-0.1255592 , 17.68327113]), 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: [1.87079986 2.96845104] Fitting Results: (array([ 4.83532234, -640.33685753]), 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: [0.0077256 0.0077256 0.0077256] Fitting Results: (array([ 7.72559945e-03, -6.40725745e-12]), array([1.18303506e-30]), 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: [-0.02197187 -0.0436922 -0.07400447] Fitting Results: (array([-0.09685336, 9.70670653]), array([0.00010501]), 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: [1.08403109 1.87079986 2.96845104] Fitting Results: (array([ 3.79602743, -351.54529637]), array([0.13764234]), 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: [0.0077256 0.0077256 0.0077256] Fitting Results: (array([ 7.72559945e-03, -1.36518609e-11, 3.08838450e-11]), 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: [-0.02197187 -0.0436922 -0.07400447] Fitting Results: (array([-1.80108220e-01, 7.79599397e+01, -2.90964480e+02]), 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: [1.08403109 1.87079986 2.96845104] Fitting Results: (array([ 6.81026994e+00, -2.82265395e+03, 1.05343705e+04]), 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: [0.0077256 0.0077256 0.0077256] Fitting Results: (array([ 7.72559945e-03, -1.01724833e-11, 7.23996510e-11]), 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: [-0.02197187 -0.0436922 -0.07400447] Fitting Results: (array([-1.65140141e-01, 4.51798476e+01, -6.82095342e+02]), 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: [1.08403109 1.87079986 2.96845104] Fitting Results: (array([ 6.26835058e+00, -1.63585055e+03, 2.46952653e+04]), 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: [0.0077256 0.0077256 0.0077256] Fitting Results: (array([ 7.72559945e-03, -9.02411268e-12, 2.34616243e-10]), 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: [-0.02197187 -0.0436922 -0.07400447] Fitting Results: (array([-1.55393702e-01, 3.43607586e+01, -2.21037870e+03]), 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: [1.08403109 1.87079986 2.96845104] Fitting Results: (array([ 5.91548070e+00, -1.24414538e+03, 8.00267719e+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([0.007725599445276818, 0.0077255994452823384]) list([0.007725599445279294]) list([0.0077255994452881255]) list([0.007725599445286538]) list([0.007725599445285505])] Formation Energy Fits By Size: [list([-0.0735278243773229, -0.12555919859919984]) list([-0.09685336309802653]) list([-0.18010821996084486]) list([-0.16514014135890995]) list([-0.1553937021667897])] Relaxation Volume Fits By Size: [list([2.9515261799118466, 4.835322344256089]) list([3.796027426139732]) list([6.810269935907304]) list([6.268350575144531]) list([5.915480695370899])] [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" 0.0077255994452823384 "source-unit" "eV" "source-std-uncert-value" 1.0238330841794152e-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" [ "hcp" ] } "host-a" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "host-b" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "host-c" { "source-value" 0.932165069592 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "He" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.007725599445232717 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 0.932165069592 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "He" ] } } { "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" -0.12555919859919984 "source-unit" "eV" "source-std-uncert-value" 0.054549022322463524 } "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" [ "hcp" ] } "host-a" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "host-b" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "host-c" { "source-value" 0.932165069592 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "He" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.007725599445232717 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 0.932165069592 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "He" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.835322344256089 "source-unit" "angstrom^3" "source-std-uncert-value" 1.9749476258772465 } "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" [ "hcp" ] } "host-a" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "host-b" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "host-c" { "source-value" 0.932165069592 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "He" ] } } ]