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: Al fcc EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 [4.210700303316116] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.84280121 0. 0. ] [ 0. 16.84280121 0. ] [ 0. 0. 16.84280121]] Unrelaxed Cell Vector: [16.842801213264465, 0.0, 16.842801213264465, 0.0, 0.0, 16.842801213264465] Unrelaxed Cell Energy: -953.9279022769284 Energy of Unrelaxed Cell With Vacancy: -953.9279022769284 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:22 -949.660080* 0.1357 FIRE: 1 16:41:22 -949.662335* 0.1327 FIRE: 2 16:41:22 -949.666638* 0.1268 FIRE: 3 16:41:22 -949.672596* 0.1181 FIRE: 4 16:41:22 -949.679676* 0.1068 FIRE: 5 16:41:22 -949.687257* 0.0933 FIRE: 6 16:41:22 -949.694701* 0.0777 FIRE: 7 16:41:22 -949.701415* 0.0605 FIRE: 8 16:41:22 -949.707409* 0.0402 FIRE: 9 16:41:22 -949.711823* 0.0197 FIRE: 10 16:41:22 -949.713945* 0.0205 FIRE: 11 16:41:22 -949.713702* 0.0297 FIRE: 12 16:41:22 -949.713830* 0.0292 FIRE: 13 16:41:22 -949.714078* 0.0282 FIRE: 14 16:41:22 -949.714431* 0.0266 FIRE: 15 16:41:22 -949.714867* 0.0246 FIRE: 16 16:41:22 -949.715361* 0.0222 FIRE: 17 16:41:22 -949.715882* 0.0193 FIRE: 18 16:41:22 -949.716400* 0.0162 FIRE: 19 16:41:22 -949.716934* 0.0123 FIRE: 20 16:41:22 -949.717436* 0.0078 FIRE: 21 16:41:22 -949.717844* 0.0054 FIRE: 22 16:41:22 -949.718094* 0.0045 FIRE: 23 16:41:22 -949.718162* 0.0082 FIRE: 24 16:41:22 -949.718168* 0.0081 FIRE: 25 16:41:22 -949.718180* 0.0080 FIRE: 26 16:41:22 -949.718198* 0.0077 FIRE: 27 16:41:22 -949.718221* 0.0074 FIRE: 28 16:41:22 -949.718249* 0.0071 FIRE: 29 16:41:22 -949.718279* 0.0066 FIRE: 30 16:41:22 -949.718312* 0.0062 FIRE: 31 16:41:22 -949.718351* 0.0056 FIRE: 32 16:41:22 -949.718393* 0.0048 FIRE: 33 16:41:22 -949.718439* 0.0040 FIRE: 34 16:41:22 -949.718486* 0.0030 FIRE: 35 16:41:22 -949.718532* 0.0020 FIRE: 36 16:41:22 -949.718574* 0.0022 FIRE: 37 16:41:22 -949.718611* 0.0025 FIRE: 38 16:41:22 -949.718645* 0.0027 FIRE: 39 16:41:22 -949.718677* 0.0025 FIRE: 40 16:41:22 -949.718708* 0.0023 FIRE: 41 16:41:22 -949.718734* 0.0022 FIRE: 42 16:41:22 -949.718745* 0.0015 FIRE: 43 16:41:22 -949.718746* 0.0014 FIRE: 44 16:41:22 -949.718747* 0.0014 FIRE: 45 16:41:22 -949.718748* 0.0013 FIRE: 46 16:41:22 -949.718749* 0.0012 FIRE: 47 16:41:22 -949.718750* 0.0010 FIRE: 48 16:41:22 -949.718752* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.481291 Iterations: 214 Function evaluations: 446 Current VFE: 0.48129053832815316 Energy of Supercell: -953.9279022769284 Unrelaxed Cell Volume: 4777.965051675097 Current Relaxed Cell Volume: 4770.085111800184 Current Relaxation Volume: 7.879939874913362 Current Cell: [[ 1.68335359e+01 0.00000000e+00 0.00000000e+00] [-7.10951291e-05 1.68335394e+01 0.00000000e+00] [ 6.03807001e-05 1.17535676e-04 1.68335356e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:24 -949.720331* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.481291 Iterations: 229 Function evaluations: 452 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:27 -949.720331* 0.0007 FIRE: 1 16:41:27 -949.720331* 0.0007 FIRE: 2 16:41:27 -949.720331* 0.0006 FIRE: 3 16:41:27 -949.720332* 0.0006 FIRE: 4 16:41:27 -949.720332* 0.0005 FIRE: 5 16:41:27 -949.720333* 0.0005 FIRE: 6 16:41:27 -949.720333* 0.0004 FIRE: 7 16:41:27 -949.720334* 0.0003 FIRE: 8 16:41:27 -949.720334* 0.0002 FIRE: 9 16:41:27 -949.720335* 0.0002 FIRE: 10 16:41:27 -949.720335* 0.0002 FIRE: 11 16:41:27 -949.720335* 0.0002 FIRE: 12 16:41:27 -949.720335* 0.0002 FIRE: 13 16:41:27 -949.720335* 0.0002 FIRE: 14 16:41:27 -949.720335* 0.0002 FIRE: 15 16:41:27 -949.720335* 0.0002 FIRE: 16 16:41:27 -949.720335* 0.0002 FIRE: 17 16:41:27 -949.720335* 0.0002 FIRE: 18 16:41:27 -949.720335* 0.0001 FIRE: 19 16:41:27 -949.720335* 0.0001 FIRE: 20 16:41:27 -949.720335* 0.0001 Optimization terminated successfully. Current function value: 0.481286 Iterations: 332 Function evaluations: 639 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.48128591756744754 Vacancy Formation Energy (unrelaxed): 0.5415411254907667 Unrelaxed Cell Volume: 4777.965051675097 Relaxed Cell Volume: 4770.085111800184 Relaxation Volume: 7.879939874913362 Relaxed Cell Vector: [16.83353479776482, 1.0643085983494758e-06, 16.833536025301093, 9.389654742047507e-07, 1.4079456493390042e-06, 16.833535445955423] Unrelaxed Cell Vector: [16.842801213264465, 0.0, 16.842801213264465, 0.0, 0.0, 16.842801213264465] Relaxed Cell: [[1.68335348e+01 0.00000000e+00 0.00000000e+00] [1.06430860e-06 1.68335360e+01 0.00000000e+00] [9.38965474e-07 1.40794565e-06 1.68335354e+01]] Unrelaxed Cell: [[16.84280121 0. 0. ] [ 0. 16.84280121 0. ] [ 0. 0. 16.84280121]] Supercell Size: 5 Unrelaxed Cell: [[21.05350152 0. 0. ] [ 0. 21.05350152 0. ] [ 0. 0. 21.05350152]] Unrelaxed Cell Vector: [21.05350151658058, 0.0, 21.05350151658058, 0.0, 0.0, 21.05350151658058] Unrelaxed Cell Energy: -1863.1404341348336 Energy of Unrelaxed Cell With Vacancy: -1863.1404341348336 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:30 -1858.872612* 0.1357 FIRE: 1 16:41:30 -1858.874867* 0.1327 FIRE: 2 16:41:30 -1858.879170* 0.1268 FIRE: 3 16:41:30 -1858.885129* 0.1181 FIRE: 4 16:41:30 -1858.892209* 0.1069 FIRE: 5 16:41:30 -1858.899792* 0.0933 FIRE: 6 16:41:30 -1858.907237* 0.0777 FIRE: 7 16:41:30 -1858.913954* 0.0605 FIRE: 8 16:41:30 -1858.919953* 0.0402 FIRE: 9 16:41:30 -1858.924376* 0.0198 FIRE: 10 16:41:30 -1858.926516* 0.0206 FIRE: 11 16:41:30 -1858.926306* 0.0297 FIRE: 12 16:41:30 -1858.926435* 0.0292 FIRE: 13 16:41:30 -1858.926686* 0.0281 FIRE: 14 16:41:30 -1858.927044* 0.0266 FIRE: 15 16:41:30 -1858.927487* 0.0246 FIRE: 16 16:41:30 -1858.927988* 0.0221 FIRE: 17 16:41:30 -1858.928519* 0.0193 FIRE: 18 16:41:30 -1858.929048* 0.0161 FIRE: 19 16:41:30 -1858.929597* 0.0123 FIRE: 20 16:41:30 -1858.930119* 0.0080 FIRE: 21 16:41:30 -1858.930552* 0.0056 FIRE: 22 16:41:30 -1858.930837* 0.0046 FIRE: 23 16:41:30 -1858.930948* 0.0082 FIRE: 24 16:41:30 -1858.930955* 0.0082 FIRE: 25 16:41:30 -1858.930969* 0.0080 FIRE: 26 16:41:30 -1858.930989* 0.0078 FIRE: 27 16:41:30 -1858.931016* 0.0075 FIRE: 28 16:41:30 -1858.931047* 0.0071 FIRE: 29 16:41:30 -1858.931082* 0.0067 FIRE: 30 16:41:30 -1858.931121* 0.0062 FIRE: 31 16:41:30 -1858.931166* 0.0057 FIRE: 32 16:41:30 -1858.931218* 0.0049 FIRE: 33 16:41:30 -1858.931275* 0.0041 FIRE: 34 16:41:30 -1858.931336* 0.0032 FIRE: 35 16:41:30 -1858.931399* 0.0021 FIRE: 36 16:41:30 -1858.931462* 0.0024 FIRE: 37 16:41:30 -1858.931524* 0.0027 FIRE: 38 16:41:30 -1858.931586* 0.0029 FIRE: 39 16:41:30 -1858.931650* 0.0028 FIRE: 40 16:41:30 -1858.931715* 0.0024 FIRE: 41 16:41:30 -1858.931776* 0.0019 FIRE: 42 16:41:30 -1858.931821* 0.0012 FIRE: 43 16:41:30 -1858.931833* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.481512 Iterations: 281 Function evaluations: 540 Current VFE: 0.4815116562915591 Energy of Supercell: -1863.1404341348336 Unrelaxed Cell Volume: 9331.962991552915 Current Relaxed Cell Volume: 9324.088646299766 Current Relaxation Volume: 7.874345253148931 Current Cell: [[ 2.10475766e+01 0.00000000e+00 0.00000000e+00] [-2.24851098e-05 2.10475798e+01 0.00000000e+00] [ 1.17591870e-04 -5.38237793e-05 2.10475781e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:35 -1858.932642* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.481512 Iterations: 216 Function evaluations: 434 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:38 -1858.932642* 0.0008 FIRE: 1 16:41:38 -1858.932642* 0.0008 FIRE: 2 16:41:38 -1858.932643* 0.0008 FIRE: 3 16:41:38 -1858.932645* 0.0007 FIRE: 4 16:41:38 -1858.932647* 0.0006 FIRE: 5 16:41:38 -1858.932649* 0.0005 FIRE: 6 16:41:38 -1858.932651* 0.0005 FIRE: 7 16:41:38 -1858.932653* 0.0004 FIRE: 8 16:41:38 -1858.932655* 0.0003 FIRE: 9 16:41:38 -1858.932658* 0.0003 FIRE: 10 16:41:38 -1858.932660* 0.0003 FIRE: 11 16:41:38 -1858.932661* 0.0003 FIRE: 12 16:41:38 -1858.932663* 0.0002 FIRE: 13 16:41:38 -1858.932664* 0.0001 FIRE: 14 16:41:38 -1858.932663* 0.0002 FIRE: 15 16:41:38 -1858.932663* 0.0001 FIRE: 16 16:41:38 -1858.932663* 0.0001 FIRE: 17 16:41:38 -1858.932664* 0.0001 FIRE: 18 16:41:38 -1858.932664* 0.0001 FIRE: 19 16:41:38 -1858.932664* 0.0001 FIRE: 20 16:41:38 -1858.932664* 0.0001 Optimization terminated successfully. Current function value: 0.481490 Iterations: 355 Function evaluations: 688 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.48148952519545674 Vacancy Formation Energy (unrelaxed): 0.5415411254959963 Unrelaxed Cell Volume: 9331.962991552915 Relaxed Cell Volume: 9324.088646299766 Relaxation Volume: 7.874345253148931 Relaxed Cell Vector: [21.04757553375395, -2.114491853317146e-06, 21.047576046722515, 4.900155934449585e-07, -2.342421302419872e-06, 21.04757755793944] Unrelaxed Cell Vector: [21.05350151658058, 0.0, 21.05350151658058, 0.0, 0.0, 21.05350151658058] Relaxed Cell: [[ 2.10475755e+01 0.00000000e+00 0.00000000e+00] [-2.11449185e-06 2.10475760e+01 0.00000000e+00] [ 4.90015593e-07 -2.34242130e-06 2.10475776e+01]] Unrelaxed Cell: [[21.05350152 0. 0. ] [ 0. 21.05350152 0. ] [ 0. 0. 21.05350152]] Supercell Size: 6 Unrelaxed Cell: [[25.26420182 0. 0. ] [ 0. 25.26420182 0. ] [ 0. 0. 25.26420182]] Unrelaxed Cell Vector: [25.264201819896698, 0.0, 25.264201819896698, 0.0, 0.0, 25.264201819896698] Unrelaxed Cell Energy: -3219.5066701857254 Energy of Unrelaxed Cell With Vacancy: -3219.5066701857254 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:44 -3215.238848* 0.1357 FIRE: 1 16:41:44 -3215.241103* 0.1327 FIRE: 2 16:41:44 -3215.245406* 0.1268 FIRE: 3 16:41:44 -3215.251365* 0.1181 FIRE: 4 16:41:44 -3215.258445* 0.1069 FIRE: 5 16:41:44 -3215.266028* 0.0933 FIRE: 6 16:41:44 -3215.273474* 0.0777 FIRE: 7 16:41:44 -3215.280191* 0.0605 FIRE: 8 16:41:44 -3215.286190* 0.0402 FIRE: 9 16:41:44 -3215.290614* 0.0198 FIRE: 10 16:41:44 -3215.292756* 0.0206 FIRE: 11 16:41:44 -3215.292549* 0.0297 FIRE: 12 16:41:44 -3215.292678* 0.0291 FIRE: 13 16:41:44 -3215.292930* 0.0281 FIRE: 14 16:41:44 -3215.293288* 0.0266 FIRE: 15 16:41:44 -3215.293732* 0.0246 FIRE: 16 16:41:44 -3215.294234* 0.0221 FIRE: 17 16:41:44 -3215.294767* 0.0193 FIRE: 18 16:41:44 -3215.295298* 0.0161 FIRE: 19 16:41:44 -3215.295849* 0.0123 FIRE: 20 16:41:44 -3215.296374* 0.0080 FIRE: 21 16:41:44 -3215.296813* 0.0056 FIRE: 22 16:41:44 -3215.297106* 0.0046 FIRE: 23 16:41:44 -3215.297228* 0.0082 FIRE: 24 16:41:44 -3215.297223* 0.0126 FIRE: 25 16:41:44 -3215.297237* 0.0125 FIRE: 26 16:41:44 -3215.297265* 0.0122 FIRE: 27 16:41:44 -3215.297305* 0.0118 FIRE: 28 16:41:44 -3215.297355* 0.0112 FIRE: 29 16:41:44 -3215.297414* 0.0105 FIRE: 30 16:41:44 -3215.297478* 0.0096 FIRE: 31 16:41:44 -3215.297545* 0.0087 FIRE: 32 16:41:44 -3215.297619* 0.0076 FIRE: 33 16:41:44 -3215.297697* 0.0062 FIRE: 34 16:41:44 -3215.297774* 0.0046 FIRE: 35 16:41:44 -3215.297845* 0.0028 FIRE: 36 16:41:44 -3215.297905* 0.0022 FIRE: 37 16:41:44 -3215.297952* 0.0029 FIRE: 38 16:41:44 -3215.297992* 0.0034 FIRE: 39 16:41:44 -3215.298036* 0.0039 FIRE: 40 16:41:44 -3215.298093* 0.0046 FIRE: 41 16:41:44 -3215.298165* 0.0045 FIRE: 42 16:41:44 -3215.298242* 0.0035 FIRE: 43 16:41:44 -3215.298298* 0.0017 FIRE: 44 16:41:44 -3215.298307* 0.0016 FIRE: 45 16:41:44 -3215.298309* 0.0016 FIRE: 46 16:41:44 -3215.298312* 0.0014 FIRE: 47 16:41:44 -3215.298316* 0.0013 FIRE: 48 16:41:44 -3215.298321* 0.0011 FIRE: 49 16:41:44 -3215.298326* 0.0008 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.481595 Iterations: 168 Function evaluations: 372 Current VFE: 0.4815950942092968 Energy of Supercell: -3219.5066701857254 Unrelaxed Cell Volume: 16125.632049403448 Current Relaxed Cell Volume: 16117.758966123913 Current Relaxation Volume: 7.873083279535422 Current Cell: [[ 2.52600884e+01 0.00000000e+00 0.00000000e+00] [-2.96391398e-05 2.52600903e+01 0.00000000e+00] [ 1.03700522e-04 9.69399366e-05 2.52600899e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:49 -3215.298794* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.481595 Iterations: 208 Function evaluations: 430 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:55 -3215.298794* 0.0008 FIRE: 1 16:41:55 -3215.298795* 0.0008 FIRE: 2 16:41:55 -3215.298796* 0.0007 FIRE: 3 16:41:55 -3215.298797* 0.0007 FIRE: 4 16:41:55 -3215.298798* 0.0006 FIRE: 5 16:41:55 -3215.298800* 0.0005 FIRE: 6 16:41:55 -3215.298802* 0.0004 FIRE: 7 16:41:55 -3215.298804* 0.0003 FIRE: 8 16:41:55 -3215.298806* 0.0002 FIRE: 9 16:41:55 -3215.298808* 0.0003 FIRE: 10 16:41:55 -3215.298810* 0.0003 FIRE: 11 16:41:55 -3215.298813* 0.0003 FIRE: 12 16:41:55 -3215.298815* 0.0002 FIRE: 13 16:41:55 -3215.298817* 0.0002 FIRE: 14 16:41:55 -3215.298818* 0.0001 FIRE: 15 16:41:55 -3215.298819* 0.0002 FIRE: 16 16:41:55 -3215.298819* 0.0002 FIRE: 17 16:41:55 -3215.298819* 0.0002 FIRE: 18 16:41:55 -3215.298819* 0.0002 FIRE: 19 16:41:55 -3215.298819* 0.0002 FIRE: 20 16:41:55 -3215.298819* 0.0001 Optimization terminated successfully. Current function value: 0.481570 Iterations: 348 Function evaluations: 670 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.48157009185706556 Vacancy Formation Energy (unrelaxed): 0.5415411254875835 Unrelaxed Cell Volume: 16125.632049403448 Relaxed Cell Volume: 16117.758966123913 Relaxation Volume: 7.873083279535422 Relaxed Cell Vector: [25.260089863205785, -8.009318636962554e-07, 25.260089743638694, 1.2611555560790998e-06, 2.3071143921773734e-06, 25.260090243042356] Unrelaxed Cell Vector: [25.264201819896698, 0.0, 25.264201819896698, 0.0, 0.0, 25.264201819896698] Relaxed Cell: [[ 2.52600899e+01 0.00000000e+00 0.00000000e+00] [-8.00931864e-07 2.52600897e+01 0.00000000e+00] [ 1.26115556e-06 2.30711439e-06 2.52600902e+01]] Unrelaxed Cell: [[25.26420182 0. 0. ] [ 0. 25.26420182 0. ] [ 0. 0. 25.26420182]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.5415411254907667, 0.5415411254959963, 0.5415411254875835] Formation Energy By Size: [0.48128591756744754, 0.48148952519545674, 0.48157009185706556] Relaxation Volume By Size: [7.879939874913362, 7.874345253148931, 7.873083279535422] [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: [0.54154113 0.54154113] Fitting Results: (array([ 5.41541126e-01, -6.85836978e-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: [0.48128592 0.48148953] Fitting Results: (array([ 0.48170315, -0.02670264]), 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: [7.87993987 7.87434525] Fitting Results: (array([7.86847549, 0.73372089]), 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: [0.54154113 0.54154113] Fitting Results: (array([5.41541125e-01, 2.49612609e-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: [0.48148953 0.48157009] Fitting Results: (array([ 0.48168076, -0.02390439]), 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: [7.87434525 7.87308328] Fitting Results: (array([7.8713498 , 0.37443173]), 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: [0.54154113 0.54154113 0.54154113] Fitting Results: (array([5.41541125e-01, 1.23315188e-10]), array([3.51206856e-23]), 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: [0.48128592 0.48148953 0.48157009] Fitting Results: (array([ 0.4816933 , -0.02599105]), array([2.7160878e-11]), 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: [7.87993987 7.87434525 7.87308328] Fitting Results: (array([7.86973964, 0.6423544 ]), array([4.47775526e-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: [0.54154113 0.54154113 0.54154113] Fitting Results: (array([ 5.41541125e-01, 1.62964859e-08, -5.61475671e-08]), 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: [0.48128592 0.48148953 0.48157009] Fitting Results: (array([ 0.48166267, -0.01176824, -0.04937662]), 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: [7.87993987 7.87434525 7.87308328] Fitting Results: (array([ 7.87367209, -1.18382675, 6.3398594 ]), 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: [0.54154113 0.54154113 0.54154113] Fitting Results: (array([ 5.41541125e-01, 8.65960220e-09, -1.08533595e-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: [0.48128592 0.48148953 0.48157009] Fitting Results: (array([ 0.48166794, -0.01848417, -0.09544531]), 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: [7.87993987 7.87434525 7.87308328] Fitting Results: (array([ 7.87299577, -0.32151389, 12.25498745]), 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: [0.54154113 0.54154113 0.54154113] Fitting Results: (array([ 5.41541125e-01, 6.15101891e-09, -2.89391361e-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: [0.48128592 0.48148953 0.48157009] Fitting Results: (array([ 0.48167133, -0.02069024, -0.25449308]), 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: [7.87993987 7.87434525 7.87308328] Fitting Results: (array([ 7.87256004, -0.03825914, 32.67640321]), 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: [[0.5415411255014828, 0.5415411254760273], [0.5415411254902873], [0.5415411254554607], [0.5415411254614504], [0.5415411254653091]] Formation Energy Fits By Size: [[0.4817031463133678, 0.48168076034828655], [0.48169330071934385], [0.48166267367451226], [0.48166794107577154], [0.48167133467877843]] Relaxation Volume Fits By Size: [[7.86847548605182, 7.871349799297086], [7.869739640677634], [7.873672092117761], [7.872995768307175], [7.872560036452981]] [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" 0.5415411254760273 "source-unit" "eV" "source-std-uncert-value" 2.5002352231248826e-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" 4.210700303316116 "source-unit" "angstrom" } "host-b" { "source-value" 4.210700303316116 "source-unit" "angstrom" } "host-c" { "source-value" 4.210700303316116 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.726280868269609 "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" 4.210700303316116 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.210700303316116 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.210700303316116 "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" [ "Al" ] } } { "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" 0.48168076034828655 "source-unit" "eV" "source-std-uncert-value" 3.0858473476704677e-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" 4.210700303316116 "source-unit" "angstrom" } "host-b" { "source-value" 4.210700303316116 "source-unit" "angstrom" } "host-c" { "source-value" 4.210700303316116 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.726280868269609 "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" 4.210700303316116 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.210700303316116 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.210700303316116 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 7.871349799297086 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002453941260852398 } "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" 4.210700303316116 "source-unit" "angstrom" } "host-b" { "source-value" 4.210700303316116 "source-unit" "angstrom" } "host-c" { "source-value" 4.210700303316116 "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" [ "Al" ] } } ]