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: Mo bcc SNAP_ZuoChenLi_2019_Mo__MO_014123846623_000 [3.169258482754231] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.84629241 0. 0. ] [ 0. 15.84629241 0. ] [ 0. 0. 15.84629241]] Unrelaxed Cell Vector: [15.846292413771154, 0.0, 15.846292413771154, 0.0, 0.0, 15.846292413771154] Unrelaxed Cell Energy: -2712.7214181039103 Energy of Unrelaxed Cell With Vacancy: -2712.7214181039103 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:19 -2698.987883* 0.5010 FIRE: 1 13:45:19 -2699.024974* 0.4351 FIRE: 2 13:45:19 -2699.083230* 0.3238 FIRE: 3 13:45:19 -2699.138594* 0.2100 FIRE: 4 13:45:19 -2699.170773* 0.0770 FIRE: 5 13:45:19 -2699.174713* 0.1691 FIRE: 6 13:45:19 -2699.175819* 0.1626 FIRE: 7 13:45:19 -2699.177868* 0.1498 FIRE: 8 13:45:19 -2699.180560* 0.1313 FIRE: 9 13:45:19 -2699.183503* 0.1077 FIRE: 10 13:45:19 -2699.186274* 0.0801 FIRE: 11 13:45:19 -2699.188491* 0.0494 FIRE: 12 13:45:19 -2699.189875* 0.0173 FIRE: 13 13:45:20 -2699.190336* 0.0170 FIRE: 14 13:45:20 -2699.190349* 0.0168 FIRE: 15 13:45:20 -2699.190373* 0.0163 FIRE: 16 13:45:20 -2699.190409* 0.0157 FIRE: 17 13:45:20 -2699.190454* 0.0149 FIRE: 18 13:45:20 -2699.190508* 0.0139 FIRE: 19 13:45:20 -2699.190569* 0.0127 FIRE: 20 13:45:20 -2699.190634* 0.0120 FIRE: 21 13:45:20 -2699.190710* 0.0111 FIRE: 22 13:45:20 -2699.190794* 0.0101 FIRE: 23 13:45:20 -2699.190883* 0.0089 FIRE: 24 13:45:20 -2699.190973* 0.0074 FIRE: 25 13:45:20 -2699.191058* 0.0057 FIRE: 26 13:45:20 -2699.191132* 0.0045 FIRE: 27 13:45:20 -2699.191187* 0.0051 FIRE: 28 13:45:20 -2699.191223* 0.0055 FIRE: 29 13:45:21 -2699.191239* 0.0058 FIRE: 30 13:45:21 -2699.191241* 0.0057 FIRE: 31 13:45:21 -2699.191244* 0.0054 FIRE: 32 13:45:21 -2699.191248* 0.0051 FIRE: 33 13:45:21 -2699.191253* 0.0046 FIRE: 34 13:45:21 -2699.191258* 0.0041 FIRE: 35 13:45:21 -2699.191264* 0.0035 FIRE: 36 13:45:21 -2699.191269* 0.0030 FIRE: 37 13:45:21 -2699.191274* 0.0023 FIRE: 38 13:45:21 -2699.191278* 0.0016 FIRE: 39 13:45:21 -2699.191281* 0.0007 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.662307 Iterations: 351 Function evaluations: 638 Current VFE: 2.6623066347142412 Energy of Supercell: -2712.7214181039103 Unrelaxed Cell Volume: 3979.0829913365083 Current Relaxed Cell Volume: 3969.900101684581 Current Relaxation Volume: 9.182889651927326 Current Cell: [[1.58340930e+01 0.00000000e+00 0.00000000e+00] [2.53340682e-05 1.58340931e+01 0.00000000e+00] [3.08424912e-05 2.43478634e-05 1.58340931e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:56 -2699.208226* 0.0093 FIRE: 1 13:45:57 -2699.208234* 0.0083 FIRE: 2 13:45:57 -2699.208248* 0.0064 FIRE: 3 13:45:57 -2699.208261* 0.0038 FIRE: 4 13:45:57 -2699.208268* 0.0010 FIRE: 5 13:45:57 -2699.208268* 0.0021 FIRE: 6 13:45:57 -2699.208268* 0.0020 FIRE: 7 13:45:57 -2699.208268* 0.0018 FIRE: 8 13:45:57 -2699.208269* 0.0016 FIRE: 9 13:45:57 -2699.208269* 0.0013 FIRE: 10 13:45:57 -2699.208270* 0.0010 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.662262 Iterations: 246 Function evaluations: 480 Current VFE: 2.662262317704972 Energy of Supercell: -2712.7214181039103 Unrelaxed Cell Volume: 3979.0829913365083 Current Relaxed Cell Volume: 3969.875462947781 Current Relaxation Volume: 9.207528388727042 Current Cell: [[1.58340600e+01 0.00000000e+00 0.00000000e+00] [2.81043277e-05 1.58340605e+01 0.00000000e+00] [1.33810542e-05 3.01144246e-05 1.58340604e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:22 -2699.208270* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.662262 Iterations: 278 Function evaluations: 517 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:47 -2699.208270* 0.0010 FIRE: 1 13:46:47 -2699.208270* 0.0008 FIRE: 2 13:46:47 -2699.208271* 0.0005 FIRE: 3 13:46:47 -2699.208271* 0.0002 FIRE: 4 13:46:47 -2699.208271* 0.0002 FIRE: 5 13:46:47 -2699.208271* 0.0002 FIRE: 6 13:46:47 -2699.208271* 0.0002 FIRE: 7 13:46:47 -2699.208271* 0.0001 FIRE: 8 13:46:47 -2699.208271* 0.0001 FIRE: 9 13:46:47 -2699.208271* 0.0001 FIRE: 10 13:46:47 -2699.208271* 0.0001 FIRE: 11 13:46:47 -2699.208271* 0.0000 FIRE: 12 13:46:47 -2699.208271* 0.0000 FIRE: 13 13:46:47 -2699.208271* 0.0001 FIRE: 14 13:46:47 -2699.208271* 0.0001 FIRE: 15 13:46:47 -2699.208271* 0.0001 FIRE: 16 13:46:48 -2699.208271* 0.0001 FIRE: 17 13:46:48 -2699.208271* 0.0001 FIRE: 18 13:46:48 -2699.208271* 0.0001 FIRE: 19 13:46:48 -2699.208271* 0.0001 FIRE: 20 13:46:48 -2699.208271* 0.0000 Optimization terminated successfully. Current function value: 2.662261 Iterations: 259 Function evaluations: 560 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.6622614161519778 Vacancy Formation Energy (unrelaxed): 2.882649794716599 Unrelaxed Cell Volume: 3979.0829913365083 Relaxed Cell Volume: 3969.875462947781 Relaxation Volume: 9.207528388727042 Relaxed Cell Vector: [15.834062307538147, -9.386325747538433e-08, 15.834062099449865, 2.3908036678510854e-07, -1.1205268307069705e-07, 15.834062276526748] Unrelaxed Cell Vector: [15.846292413771154, 0.0, 15.846292413771154, 0.0, 0.0, 15.846292413771154] Relaxed Cell: [[ 1.58340623e+01 0.00000000e+00 0.00000000e+00] [-9.38632575e-08 1.58340621e+01 0.00000000e+00] [ 2.39080367e-07 -1.12052683e-07 1.58340623e+01]] Unrelaxed Cell: [[15.84629241 0. 0. ] [ 0. 15.84629241 0. ] [ 0. 0. 15.84629241]] Supercell Size: 6 Unrelaxed Cell: [[19.0155509 0. 0. ] [ 0. 19.0155509 0. ] [ 0. 0. 19.0155509]] Unrelaxed Cell Vector: [19.015550896525387, 0.0, 19.015550896525387, 0.0, 0.0, 19.015550896525387] Unrelaxed Cell Energy: -4687.582610483557 Energy of Unrelaxed Cell With Vacancy: -4687.582610483557 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:18 -4673.849075* 0.5010 FIRE: 1 13:47:18 -4673.886167* 0.4351 FIRE: 2 13:47:18 -4673.944439* 0.3238 FIRE: 3 13:47:19 -4673.999880* 0.2100 FIRE: 4 13:47:19 -4674.032277* 0.0768 FIRE: 5 13:47:19 -4674.036680* 0.1676 FIRE: 6 13:47:19 -4674.037827* 0.1611 FIRE: 7 13:47:19 -4674.039960* 0.1483 FIRE: 8 13:47:19 -4674.042787* 0.1298 FIRE: 9 13:47:19 -4674.045925* 0.1062 FIRE: 10 13:47:19 -4674.048962* 0.0785 FIRE: 11 13:47:19 -4674.051524* 0.0480 FIRE: 12 13:47:19 -4674.053345* 0.0163 FIRE: 13 13:47:19 -4674.054384* 0.0172 FIRE: 14 13:47:19 -4674.054568* 0.0479 FIRE: 15 13:47:19 -4674.054607* 0.0473 FIRE: 16 13:47:19 -4674.054683* 0.0460 FIRE: 17 13:47:19 -4674.054792* 0.0440 FIRE: 18 13:47:19 -4674.054928* 0.0415 FIRE: 19 13:47:19 -4674.055085* 0.0383 FIRE: 20 13:47:19 -4674.055255* 0.0347 FIRE: 21 13:47:20 -4674.055431* 0.0307 FIRE: 22 13:47:20 -4674.055622* 0.0257 FIRE: 23 13:47:20 -4674.055819* 0.0199 FIRE: 24 13:47:20 -4674.056009* 0.0132 FIRE: 25 13:47:20 -4674.056176* 0.0079 FIRE: 26 13:47:20 -4674.056309* 0.0071 FIRE: 27 13:47:20 -4674.056408* 0.0091 FIRE: 28 13:47:20 -4674.056483* 0.0145 FIRE: 29 13:47:20 -4674.056551* 0.0180 FIRE: 30 13:47:20 -4674.056618* 0.0186 FIRE: 31 13:47:20 -4674.056669* 0.0160 FIRE: 32 13:47:20 -4674.056672* 0.0101 FIRE: 33 13:47:21 -4674.056676* 0.0098 FIRE: 34 13:47:21 -4674.056684* 0.0094 FIRE: 35 13:47:21 -4674.056694* 0.0087 FIRE: 36 13:47:21 -4674.056707* 0.0078 FIRE: 37 13:47:21 -4674.056721* 0.0067 FIRE: 38 13:47:21 -4674.056734* 0.0055 FIRE: 39 13:47:21 -4674.056747* 0.0042 FIRE: 40 13:47:21 -4674.056758* 0.0026 FIRE: 41 13:47:21 -4674.056767* 0.0016 FIRE: 42 13:47:21 -4674.056773* 0.0013 FIRE: 43 13:47:21 -4674.056776* 0.0025 FIRE: 44 13:47:21 -4674.056777* 0.0038 FIRE: 45 13:47:21 -4674.056777* 0.0037 FIRE: 46 13:47:21 -4674.056778* 0.0036 FIRE: 47 13:47:22 -4674.056779* 0.0034 FIRE: 48 13:47:22 -4674.056780* 0.0031 FIRE: 49 13:47:22 -4674.056782* 0.0028 FIRE: 50 13:47:22 -4674.056783* 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.665119 Iterations: 363 Function evaluations: 667 Current VFE: 2.6651185278551566 Energy of Supercell: -4687.582610483557 Unrelaxed Cell Volume: 6875.855409029492 Current Relaxed Cell Volume: 6866.676046023404 Current Relaxation Volume: 9.179363006088352 Current Cell: [[1.90070853e+01 0.00000000e+00 0.00000000e+00] [3.62917317e-05 1.90070848e+01 0.00000000e+00] [4.59556537e-05 4.04953053e-05 1.90070853e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:25 -4674.066606* 0.0064 FIRE: 1 13:48:25 -4674.066612* 0.0056 FIRE: 2 13:48:26 -4674.066621* 0.0042 FIRE: 3 13:48:26 -4674.066628* 0.0023 FIRE: 4 13:48:26 -4674.066631* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.665094 Iterations: 347 Function evaluations: 638 Current VFE: 2.6650939671771994 Energy of Supercell: -4687.582610483557 Unrelaxed Cell Volume: 6875.855409029492 Current Relaxed Cell Volume: 6866.660647624982 Current Relaxation Volume: 9.194761404510245 Current Cell: [[ 1.90070709e+01 0.00000000e+00 0.00000000e+00] [ 2.10498882e-05 1.90070705e+01 0.00000000e+00] [-2.88214355e-06 -4.74251624e-06 1.90070713e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:18 -4674.066631* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.665094 Iterations: 172 Function evaluations: 368 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:46 -4674.066631* 0.0008 FIRE: 1 13:49:46 -4674.066631* 0.0007 FIRE: 2 13:49:46 -4674.066631* 0.0004 FIRE: 3 13:49:46 -4674.066632* 0.0003 FIRE: 4 13:49:46 -4674.066632* 0.0003 FIRE: 5 13:49:46 -4674.066632* 0.0004 FIRE: 6 13:49:46 -4674.066632* 0.0004 FIRE: 7 13:49:46 -4674.066632* 0.0003 FIRE: 8 13:49:46 -4674.066632* 0.0003 FIRE: 9 13:49:46 -4674.066632* 0.0002 FIRE: 10 13:49:46 -4674.066632* 0.0002 FIRE: 11 13:49:46 -4674.066632* 0.0001 FIRE: 12 13:49:47 -4674.066632* 0.0000 FIRE: 13 13:49:47 -4674.066632* 0.0000 FIRE: 14 13:49:47 -4674.066632* 0.0000 FIRE: 15 13:49:47 -4674.066632* 0.0000 FIRE: 16 13:49:47 -4674.066632* 0.0000 FIRE: 17 13:49:47 -4674.066632* 0.0000 FIRE: 18 13:49:47 -4674.066632* 0.0000 FIRE: 19 13:49:47 -4674.066632* 0.0000 FIRE: 20 13:49:47 -4674.066632* 0.0000 Optimization terminated successfully. Current function value: 2.665093 Iterations: 267 Function evaluations: 557 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.6650929442612323 Vacancy Formation Energy (unrelaxed): 2.8826497947156895 Unrelaxed Cell Volume: 6875.855409029492 Relaxed Cell Volume: 6866.660647624982 Relaxation Volume: 9.194761404510245 Relaxed Cell Vector: [19.007070527279254, 7.428598863376056e-08, 19.007070717039568, -3.878358041375845e-06, 7.34086624751356e-08, 19.007070529973923] Unrelaxed Cell Vector: [19.015550896525387, 0.0, 19.015550896525387, 0.0, 0.0, 19.015550896525387] Relaxed Cell: [[ 1.90070705e+01 0.00000000e+00 0.00000000e+00] [ 7.42859886e-08 1.90070707e+01 0.00000000e+00] [-3.87835804e-06 7.34086625e-08 1.90070705e+01]] Unrelaxed Cell: [[19.0155509 0. 0. ] [ 0. 19.0155509 0. ] [ 0. 0. 19.0155509]] Supercell Size: 7 Unrelaxed Cell: [[22.18480938 0. 0. ] [ 0. 22.18480938 0. ] [ 0. 0. 22.18480938]] Unrelaxed Cell Vector: [22.184809379279617, 0.0, 22.184809379279617, 0.0, 0.0, 22.184809379279617] Unrelaxed Cell Energy: -7443.70757127713 Energy of Unrelaxed Cell With Vacancy: -7443.70757127713 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:27 -7429.974036* 0.5010 FIRE: 1 13:50:27 -7430.011128* 0.4351 FIRE: 2 13:50:27 -7430.069400* 0.3238 FIRE: 3 13:50:27 -7430.124847* 0.2100 FIRE: 4 13:50:27 -7430.157271* 0.0768 FIRE: 5 13:50:27 -7430.161752* 0.1675 FIRE: 6 13:50:28 -7430.162906* 0.1610 FIRE: 7 13:50:28 -7430.165056* 0.1482 FIRE: 8 13:50:28 -7430.167911* 0.1296 FIRE: 9 13:50:28 -7430.171090* 0.1059 FIRE: 10 13:50:28 -7430.174188* 0.0782 FIRE: 11 13:50:28 -7430.176840* 0.0478 FIRE: 12 13:50:28 -7430.178792* 0.0175 FIRE: 13 13:50:28 -7430.180046* 0.0172 FIRE: 14 13:50:28 -7430.180552* 0.0480 FIRE: 15 13:50:28 -7430.180598* 0.0474 FIRE: 16 13:50:29 -7430.180690* 0.0461 FIRE: 17 13:50:29 -7430.180821* 0.0441 FIRE: 18 13:50:29 -7430.180987* 0.0416 FIRE: 19 13:50:29 -7430.181180* 0.0385 FIRE: 20 13:50:29 -7430.181391* 0.0350 FIRE: 21 13:50:29 -7430.181613* 0.0310 FIRE: 22 13:50:29 -7430.181859* 0.0261 FIRE: 23 13:50:29 -7430.182121* 0.0204 FIRE: 24 13:50:29 -7430.182386* 0.0139 FIRE: 25 13:50:29 -7430.182640* 0.0086 FIRE: 26 13:50:29 -7430.182872* 0.0085 FIRE: 27 13:50:30 -7430.183082* 0.0106 FIRE: 28 13:50:30 -7430.183281* 0.0130 FIRE: 29 13:50:30 -7430.183483* 0.0164 FIRE: 30 13:50:30 -7430.183689* 0.0169 FIRE: 31 13:50:30 -7430.183866* 0.0140 FIRE: 32 13:50:30 -7430.183945* 0.0074 FIRE: 33 13:50:30 -7430.183948* 0.0073 FIRE: 34 13:50:30 -7430.183952* 0.0069 FIRE: 35 13:50:30 -7430.183958* 0.0064 FIRE: 36 13:50:30 -7430.183965* 0.0058 FIRE: 37 13:50:30 -7430.183973* 0.0050 FIRE: 38 13:50:31 -7430.183981* 0.0041 FIRE: 39 13:50:31 -7430.183988* 0.0032 FIRE: 40 13:50:31 -7430.183995* 0.0020 FIRE: 41 13:50:31 -7430.184000* 0.0012 FIRE: 42 13:50:31 -7430.184004* 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.666483 Iterations: 341 Function evaluations: 627 Current VFE: 2.6664826943388107 Energy of Supercell: -7443.70757127713 Unrelaxed Cell Volume: 10918.603728227388 Current Relaxed Cell Volume: 10909.420487623785 Current Relaxation Volume: 9.183240603602826 Current Cell: [[2.21785880e+01 0.00000000e+00 0.00000000e+00] [2.77489182e-05 2.21785881e+01 0.00000000e+00] [3.14647860e-05 2.82868719e-05 2.21785879e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:31 -7430.190203* 0.0033 FIRE: 1 13:51:31 -7430.190205* 0.0028 FIRE: 2 13:51:31 -7430.190208* 0.0020 FIRE: 3 13:51:31 -7430.190211* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.666474 Iterations: 319 Function evaluations: 582 Current VFE: 2.6664744998670358 Energy of Supercell: -7443.70757127713 Unrelaxed Cell Volume: 10918.603728227388 Current Relaxed Cell Volume: 10909.415538410154 Current Relaxation Volume: 9.18818981723416 Current Cell: [[ 2.21785848e+01 0.00000000e+00 0.00000000e+00] [ 1.14400938e-07 2.21785844e+01 0.00000000e+00] [-1.55909465e-07 -9.87011549e-08 2.21785848e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:26 -7430.190211* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.666474 Iterations: 105 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:52 -7430.190211* 0.0009 FIRE: 1 13:52:52 -7430.190211* 0.0008 FIRE: 2 13:52:52 -7430.190212* 0.0006 FIRE: 3 13:52:52 -7430.190212* 0.0003 FIRE: 4 13:52:52 -7430.190213* 0.0001 FIRE: 5 13:52:52 -7430.190213* 0.0003 FIRE: 6 13:52:53 -7430.190213* 0.0005 FIRE: 7 13:52:53 -7430.190213* 0.0004 FIRE: 8 13:52:53 -7430.190213* 0.0004 FIRE: 9 13:52:53 -7430.190213* 0.0004 FIRE: 10 13:52:53 -7430.190213* 0.0003 FIRE: 11 13:52:53 -7430.190213* 0.0003 FIRE: 12 13:52:53 -7430.190213* 0.0002 FIRE: 13 13:52:53 -7430.190213* 0.0001 FIRE: 14 13:52:53 -7430.190213* 0.0000 FIRE: 15 13:52:53 -7430.190213* 0.0001 FIRE: 16 13:52:53 -7430.190213* 0.0001 FIRE: 17 13:52:54 -7430.190213* 0.0001 FIRE: 18 13:52:54 -7430.190213* 0.0001 FIRE: 19 13:52:54 -7430.190213* 0.0001 FIRE: 20 13:52:54 -7430.190213* 0.0001 Optimization terminated successfully. Current function value: 2.666473 Iterations: 160 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.6664725031441776 Vacancy Formation Energy (unrelaxed): 2.8826497947138705 Unrelaxed Cell Volume: 10918.603728227388 Relaxed Cell Volume: 10909.415538410154 Relaxation Volume: 9.18818981723416 Relaxed Cell Vector: [22.178583561187942, 1.141882678543623e-07, 22.178583705233862, -1.5976908285760623e-07, -9.914682222602915e-08, 22.178583759140842] Unrelaxed Cell Vector: [22.184809379279617, 0.0, 22.184809379279617, 0.0, 0.0, 22.184809379279617] Relaxed Cell: [[ 2.21785836e+01 0.00000000e+00 0.00000000e+00] [ 1.14188268e-07 2.21785837e+01 0.00000000e+00] [-1.59769083e-07 -9.91468222e-08 2.21785838e+01]] Unrelaxed Cell: [[22.18480938 0. 0. ] [ 0. 22.18480938 0. ] [ 0. 0. 22.18480938]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.882649794716599, 2.8826497947156895, 2.8826497947138705] Formation Energy By Size: [2.6622614161519778, 2.6650929442612323, 2.6664725031441776] Relaxation Volume By Size: [9.207528388727042, 9.194761404510245, 9.18818981723416] [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: [2.88264979 2.88264979] Fitting Results: (array([2.88264979e+00, 2.70007594e-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: [2.66226142 2.66509294] Fitting Results: (array([ 2.66898241, -0.84012372]), 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: [9.20752839 9.1947614 ] Fitting Results: (array([9.17722434, 3.78800631]), 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: [2.88264979 2.88264979] Fitting Results: (array([2.88264979e+00, 1.06103065e-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: [2.66509294 2.6664725 ] Fitting Results: (array([ 2.66881884, -0.80479337]), 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: [9.1947614 9.18818982] Fitting Results: (array([9.17701294, 3.83366739]), 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: [2.88264979 2.88264979 2.88264979] Fitting Results: (array([2.88264979e+00, 4.99562278e-10]), array([5.20485914e-25]), 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: [2.66226142 2.66509294 2.6664725 ] Fitting Results: (array([ 2.66890908, -0.8298686 ]), array([1.03770196e-09]), 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: [9.20752839 9.1947614 9.18818982] Fitting Results: (array([9.17712957, 3.80126007]), array([1.73328155e-09]), 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: [2.88264979 2.88264979 2.88264979] Fitting Results: (array([ 2.88264979e+00, 5.30486000e-09, -2.04850509e-08]), 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: [2.66226142 2.66509294 2.6664725 ] Fitting Results: (array([ 2.66864736, -0.61530693, -0.91467935]), 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: [9.20752839 9.1947614 9.18818982] Fitting Results: (array([ 9.17679132, 4.07856039, -1.1821351 ]), 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: [2.88264979 2.88264979 2.88264979] Fitting Results: (array([ 2.88264979e+00, 2.99701179e-09, -4.80222114e-08]), 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: [2.66226142 2.66509294 2.6664725 ] Fitting Results: (array([ 2.66869441, -0.71835481, -2.14424291]), 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: [9.20752839 9.1947614 9.18818982] Fitting Results: (array([ 9.17685213, 3.94538091, -2.77122776]), 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: [2.88264979 2.88264979 2.88264979] Fitting Results: (array([ 2.88264979e+00, 2.23530513e-09, -1.55619408e-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: [2.66226142 2.66509294 2.6664725 ] Fitting Results: (array([ 2.66872505, -0.75236583, -6.94857239]), 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: [9.20752839 9.1947614 9.18818982] Fitting Results: (array([ 9.17689173, 3.90142495, -8.98036161]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.88264979471444, 2.882649794710777], [2.882649794712798], [2.882649794706936], [2.8826497947079903], [2.8826497947086778]] Formation Energy Fits By Size: [[2.668982405949769, 2.6688188395120225], [2.6689090795129005], [2.6686473585692223], [2.668694412396523], [2.668725051416984]] Relaxation Volume Fits By Size: [[9.177224338278384, 9.177012944386648], [9.17712957091003], [9.176791321758209], [9.176852134305156], [9.176891732292761]] [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" 2.882649794710777 "source-unit" "eV" "source-std-uncert-value" 1.9967228581700164e-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" 3.169258482754231 "source-unit" "angstrom" } "host-b" { "source-value" 3.169258482754231 "source-unit" "angstrom" } "host-c" { "source-value" 3.169258482754231 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 10.850885672415625 "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" 3.169258482754231 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.169258482754231 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.169258482754231 "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" [ "Mo" ] } } { "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" 2.6688188395120225 "source-unit" "eV" "source-std-uncert-value" 0.00017149256731942785 } "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" 3.169258482754231 "source-unit" "angstrom" } "host-b" { "source-value" 3.169258482754231 "source-unit" "angstrom" } "host-c" { "source-value" 3.169258482754231 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 10.850885672415625 "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" 3.169258482754231 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.169258482754231 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.169258482754231 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 9.177012944386648 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0014827634217164437 } "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" 3.169258482754231 "source-unit" "angstrom" } "host-b" { "source-value" 3.169258482754231 "source-unit" "angstrom" } "host-c" { "source-value" 3.169258482754231 "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" [ "Mo" ] } } ]