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: Cu fcc EAM_Mendelev_2019_CuZr__MO_945018740343_000 [3.640646010637284] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.56258404 0. 0. ] [ 0. 14.56258404 0. ] [ 0. 0. 14.56258404]] Unrelaxed Cell Vector: [14.562584042549137, 0.0, 14.562584042549137, 0.0, 0.0, 14.562584042549137] Unrelaxed Cell Energy: -838.7653431053557 Energy of Unrelaxed Cell With Vacancy: -838.7653431053557 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:04 -834.426859* 0.0885 FIRE: 1 19:09:04 -834.428009* 0.0838 FIRE: 2 19:09:04 -834.430102* 0.0746 FIRE: 3 19:09:04 -834.432767* 0.0615 FIRE: 4 19:09:04 -834.435554* 0.0454 FIRE: 5 19:09:04 -834.438025* 0.0276 FIRE: 6 19:09:04 -834.439863* 0.0166 FIRE: 7 19:09:04 -834.440951* 0.0125 FIRE: 8 19:09:04 -834.441412* 0.0198 FIRE: 9 19:09:04 -834.441448* 0.0193 FIRE: 10 19:09:04 -834.441518* 0.0183 FIRE: 11 19:09:04 -834.441618* 0.0169 FIRE: 12 19:09:04 -834.441740* 0.0151 FIRE: 13 19:09:04 -834.441877* 0.0129 FIRE: 14 19:09:04 -834.442020* 0.0104 FIRE: 15 19:09:04 -834.442160* 0.0079 FIRE: 16 19:09:04 -834.442304* 0.0069 FIRE: 17 19:09:04 -834.442438* 0.0058 FIRE: 18 19:09:04 -834.442550* 0.0045 FIRE: 19 19:09:04 -834.442628* 0.0062 FIRE: 20 19:09:04 -834.442671* 0.0088 FIRE: 21 19:09:04 -834.442686* 0.0102 FIRE: 22 19:09:04 -834.442690* 0.0100 FIRE: 23 19:09:04 -834.442696* 0.0097 FIRE: 24 19:09:04 -834.442706* 0.0092 FIRE: 25 19:09:04 -834.442718* 0.0086 FIRE: 26 19:09:04 -834.442732* 0.0079 FIRE: 27 19:09:05 -834.442746* 0.0070 FIRE: 28 19:09:05 -834.442760* 0.0061 FIRE: 29 19:09:05 -834.442775* 0.0049 FIRE: 30 19:09:05 -834.442789* 0.0036 FIRE: 31 19:09:05 -834.442800* 0.0020 FIRE: 32 19:09:05 -834.442807* 0.0012 FIRE: 33 19:09:05 -834.442809* 0.0012 FIRE: 34 19:09:05 -834.442809* 0.0012 FIRE: 35 19:09:05 -834.442810* 0.0012 FIRE: 36 19:09:05 -834.442810* 0.0012 FIRE: 37 19:09:05 -834.442811* 0.0011 FIRE: 38 19:09:05 -834.442811* 0.0011 FIRE: 39 19:09:05 -834.442812* 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.044184 Iterations: 344 Function evaluations: 638 Current VFE: 1.0441835229439675 Energy of Supercell: -838.7653431053557 Unrelaxed Cell Volume: 3088.270509128301 Current Relaxed Cell Volume: 3084.6467211442073 Current Relaxation Volume: 3.623787984093724 Current Cell: [[1.45568868e+01 0.00000000e+00 0.00000000e+00] [5.45991657e-05 1.45568834e+01 0.00000000e+00] [3.39688474e-05 3.96053908e-05 1.45568875e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:14 -834.444732* 0.0013 FIRE: 1 19:09:14 -834.444733* 0.0012 FIRE: 2 19:09:14 -834.444734* 0.0011 FIRE: 3 19:09:14 -834.444735* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.044181 Iterations: 243 Function evaluations: 475 Current VFE: 1.044180528180732 Energy of Supercell: -838.7653431053557 Unrelaxed Cell Volume: 3088.270509128301 Current Relaxed Cell Volume: 3084.6457125426464 Current Relaxation Volume: 3.6247965856546216 Current Cell: [[ 1.45568865e+01 0.00000000e+00 0.00000000e+00] [ 2.67431664e-06 1.45568811e+01 0.00000000e+00] [ 2.38917567e-06 -2.44439429e-06 1.45568852e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:31 -834.444735* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.044181 Iterations: 128 Function evaluations: 304 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:48 -834.444735* 0.0008 FIRE: 1 19:09:48 -834.444736* 0.0008 FIRE: 2 19:09:48 -834.444736* 0.0007 FIRE: 3 19:09:48 -834.444737* 0.0006 FIRE: 4 19:09:48 -834.444738* 0.0005 FIRE: 5 19:09:49 -834.444739* 0.0004 FIRE: 6 19:09:49 -834.444740* 0.0003 FIRE: 7 19:09:49 -834.444741* 0.0003 FIRE: 8 19:09:49 -834.444742* 0.0003 FIRE: 9 19:09:49 -834.444742* 0.0003 FIRE: 10 19:09:49 -834.444742* 0.0002 FIRE: 11 19:09:49 -834.444742* 0.0002 FIRE: 12 19:09:49 -834.444742* 0.0002 FIRE: 13 19:09:49 -834.444742* 0.0002 FIRE: 14 19:09:49 -834.444742* 0.0002 FIRE: 15 19:09:49 -834.444742* 0.0001 FIRE: 16 19:09:49 -834.444742* 0.0001 FIRE: 17 19:09:49 -834.444742* 0.0001 FIRE: 18 19:09:49 -834.444742* 0.0001 FIRE: 19 19:09:49 -834.444742* 0.0000 FIRE: 20 19:09:49 -834.444742* 0.0000 Optimization terminated successfully. Current function value: 1.044174 Iterations: 174 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0441736806681092 Vacancy Formation Energy (unrelaxed): 1.0620571595140973 Unrelaxed Cell Volume: 3088.270509128301 Relaxed Cell Volume: 3084.6457125426464 Relaxation Volume: 3.6247965856546216 Relaxed Cell Vector: [14.55688182622165, 2.662863282015824e-06, 14.55688053550216, 2.434672892884725e-06, -2.4895259050403483e-06, 14.556878927052209] Unrelaxed Cell Vector: [14.562584042549137, 0.0, 14.562584042549137, 0.0, 0.0, 14.562584042549137] Relaxed Cell: [[ 1.45568818e+01 0.00000000e+00 0.00000000e+00] [ 2.66286328e-06 1.45568805e+01 0.00000000e+00] [ 2.43467289e-06 -2.48952591e-06 1.45568789e+01]] Unrelaxed Cell: [[14.56258404 0. 0. ] [ 0. 14.56258404 0. ] [ 0. 0. 14.56258404]] Supercell Size: 5 Unrelaxed Cell: [[18.20323005 0. 0. ] [ 0. 18.20323005 0. ] [ 0. 0. 18.20323005]] Unrelaxed Cell Vector: [18.20323005318642, 0.0, 18.20323005318642, 0.0, 0.0, 18.20323005318642] Unrelaxed Cell Energy: -1638.2135607536113 Energy of Unrelaxed Cell With Vacancy: -1638.2135607536113 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:17 -1633.875076* 0.0885 FIRE: 1 19:10:17 -1633.876227* 0.0838 FIRE: 2 19:10:18 -1633.878320* 0.0746 FIRE: 3 19:10:18 -1633.880987* 0.0615 FIRE: 4 19:10:18 -1633.883776* 0.0454 FIRE: 5 19:10:18 -1633.886254* 0.0276 FIRE: 6 19:10:18 -1633.888104* 0.0167 FIRE: 7 19:10:18 -1633.889210* 0.0126 FIRE: 8 19:10:18 -1633.889702* 0.0197 FIRE: 9 19:10:18 -1633.889712* 0.0279 FIRE: 10 19:10:18 -1633.889770* 0.0272 FIRE: 11 19:10:18 -1633.889883* 0.0258 FIRE: 12 19:10:18 -1633.890041* 0.0239 FIRE: 13 19:10:18 -1633.890231* 0.0213 FIRE: 14 19:10:18 -1633.890439* 0.0183 FIRE: 15 19:10:18 -1633.890650* 0.0149 FIRE: 16 19:10:18 -1633.890849* 0.0111 FIRE: 17 19:10:18 -1633.891039* 0.0068 FIRE: 18 19:10:19 -1633.891199* 0.0037 FIRE: 19 19:10:19 -1633.891307* 0.0030 FIRE: 20 19:10:19 -1633.891356* 0.0074 FIRE: 21 19:10:19 -1633.891357* 0.0106 FIRE: 22 19:10:19 -1633.891362* 0.0105 FIRE: 23 19:10:19 -1633.891371* 0.0102 FIRE: 24 19:10:19 -1633.891385* 0.0097 FIRE: 25 19:10:19 -1633.891401* 0.0091 FIRE: 26 19:10:19 -1633.891420* 0.0084 FIRE: 27 19:10:19 -1633.891440* 0.0075 FIRE: 28 19:10:19 -1633.891461* 0.0066 FIRE: 29 19:10:19 -1633.891483* 0.0054 FIRE: 30 19:10:19 -1633.891506* 0.0041 FIRE: 31 19:10:19 -1633.891526* 0.0025 FIRE: 32 19:10:19 -1633.891543* 0.0014 FIRE: 33 19:10:19 -1633.891554* 0.0014 FIRE: 34 19:10:20 -1633.891561* 0.0022 FIRE: 35 19:10:20 -1633.891564* 0.0032 FIRE: 36 19:10:20 -1633.891569* 0.0038 FIRE: 37 19:10:20 -1633.891576* 0.0037 FIRE: 38 19:10:20 -1633.891586* 0.0030 FIRE: 39 19:10:20 -1633.891594* 0.0018 FIRE: 40 19:10:20 -1633.891594* 0.0012 FIRE: 41 19:10:20 -1633.891595* 0.0012 FIRE: 42 19:10:20 -1633.891596* 0.0011 FIRE: 43 19:10:20 -1633.891597* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.044554 Iterations: 221 Function evaluations: 456 Current VFE: 1.0445543618761803 Energy of Supercell: -1638.2135607536113 Unrelaxed Cell Volume: 6031.778338141206 Current Relaxed Cell Volume: 6028.152485805852 Current Relaxation Volume: 3.625852335354466 Current Cell: [[1.81995843e+01 0.00000000e+00 0.00000000e+00] [7.02931944e-05 1.81995827e+01 0.00000000e+00] [4.89602712e-05 3.86506849e-05 1.81995785e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:46 -1633.892579* 0.0013 FIRE: 1 19:10:46 -1633.892580* 0.0012 FIRE: 2 19:10:46 -1633.892581* 0.0010 FIRE: 3 19:10:46 -1633.892583* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.044551 Iterations: 253 Function evaluations: 496 Current VFE: 1.0445507565639218 Energy of Supercell: -1638.2135607536113 Unrelaxed Cell Volume: 6031.778338141206 Current Relaxed Cell Volume: 6028.151254998122 Current Relaxation Volume: 3.6270831430847466 Current Cell: [[ 1.81995807e+01 0.00000000e+00 0.00000000e+00] [-1.14054701e-06 1.81995832e+01 0.00000000e+00] [-4.41190742e-06 2.44307867e-06 1.81995780e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:34 -1633.892583* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.044551 Iterations: 134 Function evaluations: 326 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:01 -1633.892583* 0.0008 FIRE: 1 19:12:01 -1633.892583* 0.0008 FIRE: 2 19:12:01 -1633.892584* 0.0007 FIRE: 3 19:12:01 -1633.892585* 0.0005 FIRE: 4 19:12:01 -1633.892585* 0.0004 FIRE: 5 19:12:01 -1633.892586* 0.0003 FIRE: 6 19:12:01 -1633.892587* 0.0004 FIRE: 7 19:12:01 -1633.892588* 0.0004 FIRE: 8 19:12:01 -1633.892588* 0.0004 FIRE: 9 19:12:01 -1633.892589* 0.0002 FIRE: 10 19:12:01 -1633.892589* 0.0002 FIRE: 11 19:12:01 -1633.892590* 0.0002 FIRE: 12 19:12:01 -1633.892590* 0.0003 FIRE: 13 19:12:01 -1633.892590* 0.0003 FIRE: 14 19:12:02 -1633.892590* 0.0003 FIRE: 15 19:12:02 -1633.892590* 0.0002 FIRE: 16 19:12:02 -1633.892590* 0.0002 FIRE: 17 19:12:02 -1633.892590* 0.0001 FIRE: 18 19:12:02 -1633.892590* 0.0001 FIRE: 19 19:12:02 -1633.892590* 0.0001 FIRE: 20 19:12:02 -1633.892590* 0.0001 Optimization terminated successfully. Current function value: 1.044544 Iterations: 168 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.0445439015497868 Vacancy Formation Energy (unrelaxed): 1.062057159517508 Unrelaxed Cell Volume: 6031.778338141206 Relaxed Cell Volume: 6028.151254998122 Relaxation Volume: 3.6270831430847466 Relaxed Cell Vector: [18.199579659603796, -1.1340339580175791e-06, 18.199577622713626, -4.474146356189512e-06, 2.509090755615731e-06, 18.199577140437732] Unrelaxed Cell Vector: [18.20323005318642, 0.0, 18.20323005318642, 0.0, 0.0, 18.20323005318642] Relaxed Cell: [[ 1.81995797e+01 0.00000000e+00 0.00000000e+00] [-1.13403396e-06 1.81995776e+01 0.00000000e+00] [-4.47414636e-06 2.50909076e-06 1.81995771e+01]] Unrelaxed Cell: [[18.20323005 0. 0. ] [ 0. 18.20323005 0. ] [ 0. 0. 18.20323005]] Supercell Size: 6 Unrelaxed Cell: [[21.84387606 0. 0. ] [ 0. 21.84387606 0. ] [ 0. 0. 21.84387606]] Unrelaxed Cell Vector: [21.843876063823707, 0.0, 21.843876063823707, 0.0, 0.0, 21.843876063823707] Unrelaxed Cell Energy: -2830.8330329819096 Energy of Unrelaxed Cell With Vacancy: -2830.8330329819096 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:36 -2826.494549* 0.0885 FIRE: 1 19:12:36 -2826.495699* 0.0838 FIRE: 2 19:12:36 -2826.497792* 0.0746 FIRE: 3 19:12:36 -2826.500459* 0.0615 FIRE: 4 19:12:36 -2826.503249* 0.0454 FIRE: 5 19:12:36 -2826.505727* 0.0276 FIRE: 6 19:12:36 -2826.507578* 0.0167 FIRE: 7 19:12:36 -2826.508685* 0.0126 FIRE: 8 19:12:36 -2826.509181* 0.0198 FIRE: 9 19:12:37 -2826.509198* 0.0279 FIRE: 10 19:12:37 -2826.509257* 0.0272 FIRE: 11 19:12:37 -2826.509371* 0.0259 FIRE: 12 19:12:37 -2826.509530* 0.0239 FIRE: 13 19:12:37 -2826.509722* 0.0213 FIRE: 14 19:12:37 -2826.509933* 0.0183 FIRE: 15 19:12:37 -2826.510147* 0.0149 FIRE: 16 19:12:37 -2826.510350* 0.0111 FIRE: 17 19:12:37 -2826.510545* 0.0068 FIRE: 18 19:12:37 -2826.510712* 0.0038 FIRE: 19 19:12:37 -2826.510832* 0.0031 FIRE: 20 19:12:38 -2826.510897* 0.0074 FIRE: 21 19:12:38 -2826.510922* 0.0107 FIRE: 22 19:12:38 -2826.510927* 0.0105 FIRE: 23 19:12:38 -2826.510938* 0.0102 FIRE: 24 19:12:38 -2826.510953* 0.0098 FIRE: 25 19:12:38 -2826.510972* 0.0091 FIRE: 26 19:12:38 -2826.510995* 0.0084 FIRE: 27 19:12:38 -2826.511019* 0.0076 FIRE: 28 19:12:38 -2826.511044* 0.0066 FIRE: 29 19:12:38 -2826.511073* 0.0055 FIRE: 30 19:12:38 -2826.511102* 0.0041 FIRE: 31 19:12:38 -2826.511132* 0.0026 FIRE: 32 19:12:38 -2826.511160* 0.0015 FIRE: 33 19:12:38 -2826.511185* 0.0016 FIRE: 34 19:12:39 -2826.511207* 0.0021 FIRE: 35 19:12:39 -2826.511229* 0.0031 FIRE: 36 19:12:39 -2826.511253* 0.0036 FIRE: 37 19:12:39 -2826.511280* 0.0035 FIRE: 38 19:12:39 -2826.511309* 0.0027 FIRE: 39 19:12:39 -2826.511334* 0.0012 FIRE: 40 19:12:39 -2826.511344* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.044694 Iterations: 244 Function evaluations: 479 Current VFE: 1.044693612046558 Energy of Supercell: -2830.8330329819096 Unrelaxed Cell Volume: 10422.912968308014 Current Relaxed Cell Volume: 10419.284766899042 Current Relaxation Volume: 3.628201408972018 Current Cell: [[2.18413417e+01 0.00000000e+00 0.00000000e+00] [4.68510945e-05 2.18413439e+01 0.00000000e+00] [2.38306942e-05 6.35421356e-05 2.18413379e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:36 -2826.511912* 0.0011 FIRE: 1 19:13:36 -2826.511913* 0.0010 FIRE: 2 19:13:36 -2826.511914* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.044692 Iterations: 236 Function evaluations: 467 Current VFE: 1.0446915524835276 Energy of Supercell: -2830.8330329819096 Unrelaxed Cell Volume: 10422.912968308014 Current Relaxed Cell Volume: 10419.283792359398 Current Relaxation Volume: 3.629175948615739 Current Cell: [[ 2.18413385e+01 0.00000000e+00 0.00000000e+00] [-1.26121429e-06 2.18413446e+01 0.00000000e+00] [ 3.41798181e-05 1.17094673e-05 2.18413384e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:26 -2826.511914* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.044692 Iterations: 156 Function evaluations: 347 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:58 -2826.511914* 0.0008 FIRE: 1 19:14:58 -2826.511915* 0.0008 FIRE: 2 19:14:58 -2826.511916* 0.0007 FIRE: 3 19:14:58 -2826.511916* 0.0005 FIRE: 4 19:14:58 -2826.511917* 0.0003 FIRE: 5 19:14:58 -2826.511918* 0.0002 FIRE: 6 19:14:58 -2826.511918* 0.0004 FIRE: 7 19:14:59 -2826.511918* 0.0004 FIRE: 8 19:14:59 -2826.511918* 0.0004 FIRE: 9 19:14:59 -2826.511918* 0.0003 FIRE: 10 19:14:59 -2826.511918* 0.0003 FIRE: 11 19:14:59 -2826.511918* 0.0003 FIRE: 12 19:14:59 -2826.511918* 0.0002 FIRE: 13 19:14:59 -2826.511918* 0.0002 FIRE: 14 19:14:59 -2826.511918* 0.0001 FIRE: 15 19:14:59 -2826.511918* 0.0001 FIRE: 16 19:14:59 -2826.511918* 0.0000 FIRE: 17 19:14:59 -2826.511918* 0.0001 FIRE: 18 19:14:59 -2826.511918* 0.0001 FIRE: 19 19:14:59 -2826.511918* 0.0001 FIRE: 20 19:14:59 -2826.511918* 0.0001 Optimization terminated successfully. Current function value: 1.044688 Iterations: 226 Function evaluations: 499 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.0446877999911521 Vacancy Formation Energy (unrelaxed): 1.062057159489541 Unrelaxed Cell Volume: 10422.912968308014 Relaxed Cell Volume: 10419.283792359398 Relaxation Volume: 3.629175948615739 Relaxed Cell Vector: [21.841338685029555, -2.0348674776335267e-06, 21.84133758854805, 1.4592225976267481e-06, 1.1554040333213052e-05, 21.841339925905267] Unrelaxed Cell Vector: [21.843876063823707, 0.0, 21.843876063823707, 0.0, 0.0, 21.843876063823707] Relaxed Cell: [[ 2.18413387e+01 0.00000000e+00 0.00000000e+00] [-2.03486748e-06 2.18413376e+01 0.00000000e+00] [ 1.45922260e-06 1.15540403e-05 2.18413399e+01]] Unrelaxed Cell: [[21.84387606 0. 0. ] [ 0. 21.84387606 0. ] [ 0. 0. 21.84387606]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0620571595140973, 1.062057159517508, 1.062057159489541] Formation Energy By Size: [1.0441736806681092, 1.0445439015497868, 1.0446877999911521] Relaxation Volume By Size: [3.6247965856546216, 3.6270831430847466, 3.629175948615739] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.06205716 1.06205716] Fitting Results: (array([ 1.06205716e+00, -4.47285886e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.04417368 1.0445439 ] Fitting Results: (array([ 1.04493233, -0.04855356]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.62479659 3.62708314] Fitting Results: (array([ 3.62948215, -0.29987638]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.06205716 1.06205716] Fitting Results: (array([1.06205716e+00, 8.29784202e-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: [1.0445439 1.0446878] Fitting Results: (array([ 1.04488546, -0.04269514]), 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: [3.62708314 3.62917595] Fitting Results: (array([ 3.63205068, -0.6209423 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.06205716 1.06205716 1.06205716] Fitting Results: (array([1.06205716e+00, 1.77658518e-09]), array([2.65283613e-22]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.04417368 1.0445439 1.0446878 ] Fitting Results: (array([ 1.04491172, -0.04706378]), array([1.19050876e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.62479659 3.62708314 3.62917595] Fitting Results: (array([ 3.63061182, -0.38152278]), array([3.57569562e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.06205716 1.06205716 1.06205716] Fitting Results: (array([ 1.06205716e+00, 4.62262910e-08, -1.54313763e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.04417368 1.0445439 1.0446878 ] Fitting Results: (array([ 1.0448476 , -0.01728684, -0.10337505]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.62479659 3.62708314 3.62917595] Fitting Results: (array([ 3.63412592, -2.01342432, 5.66538882]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.06205716 1.06205716 1.06205716] Fitting Results: (array([ 1.06205716e+00, 2.52373804e-08, -2.98289459e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.04417368 1.0445439 1.0446878 ] Fitting Results: (array([ 1.04485862, -0.03134735, -0.19982462]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.62479659 3.62708314 3.62917595] Fitting Results: (array([ 3.63352154, -1.24284924, 10.95123165]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.06205716 1.06205716 1.06205716] Fitting Results: (array([ 1.06205716e+00, 1.83428888e-08, -7.95351825e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.04417368 1.0445439 1.0446878 ] Fitting Results: (array([ 1.04486573, -0.03596598, -0.53280755]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.62479659 3.62708314 3.62917595] Fitting Results: (array([ 3.63313217, -0.98972875, 29.20010016]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.0620571595210855, 1.0620571594511252], [1.062057159490316], [1.0620571593946], [1.062057159411062], [1.062057159421667]] Formation Energy Fits By Size: [[1.0449323300158084, 1.0448854626853354], [1.0449117172476232], [1.0448475963653499], [1.0448586242140336], [1.0448657290725036]] Relaxation Volume Fits By Size: [[3.6294821541589735, 3.6320506814879816], [3.630611820770587], [3.6341259154889016], [3.633521542881423], [3.6331321666791414]] [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" 1.0620571594511252 "source-unit" "eV" "source-std-uncert-value" 3.752492375922971e-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" [ "fcc" ] } "host-a" { "source-value" 3.640646010637284 "source-unit" "angstrom" } "host-b" { "source-value" 3.640646010637284 "source-unit" "angstrom" } "host-c" { "source-value" 3.640646010637284 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.276427121511371 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.640646010637284 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.640646010637284 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.640646010637284 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "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" 1.0448854626853354 "source-unit" "eV" "source-std-uncert-value" 3.8051798752218534e-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" [ "fcc" ] } "host-a" { "source-value" 3.640646010637284 "source-unit" "angstrom" } "host-b" { "source-value" 3.640646010637284 "source-unit" "angstrom" } "host-c" { "source-value" 3.640646010637284 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.276427121511371 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.640646010637284 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.640646010637284 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.640646010637284 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.6320506814879816 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0032503317815874336 } "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" [ "fcc" ] } "host-a" { "source-value" 3.640646010637284 "source-unit" "angstrom" } "host-b" { "source-value" 3.640646010637284 "source-unit" "angstrom" } "host-c" { "source-value" 3.640646010637284 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } ]