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: Ag fcc EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ag__MO_681640899874_000 [4.089999943971635] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.35999978 0. 0. ] [ 0. 16.35999978 0. ] [ 0. 0. 16.35999978]] Unrelaxed Cell Vector: [16.35999977588654, 0.0, 16.35999977588654, 0.0, 0.0, 16.35999977588654] Unrelaxed Cell Energy: -729.6000003319417 Energy of Unrelaxed Cell With Vacancy: -729.6000003319417 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:58 -725.773683* 0.0600 FIRE: 1 18:57:58 -725.774202* 0.0573 FIRE: 2 18:57:58 -725.775159* 0.0520 FIRE: 3 18:57:58 -725.776406* 0.0445 FIRE: 4 18:57:58 -725.777758* 0.0350 FIRE: 5 18:57:58 -725.779025* 0.0243 FIRE: 6 18:57:58 -725.780048* 0.0129 FIRE: 7 18:57:59 -725.780739* 0.0107 FIRE: 8 18:57:59 -725.781116* 0.0083 FIRE: 9 18:57:59 -725.781182* 0.0161 FIRE: 10 18:57:59 -725.781203* 0.0157 FIRE: 11 18:57:59 -725.781243* 0.0150 FIRE: 12 18:57:59 -725.781298* 0.0139 FIRE: 13 18:57:59 -725.781366* 0.0126 FIRE: 14 18:57:59 -725.781441* 0.0109 FIRE: 15 18:57:59 -725.781517* 0.0090 FIRE: 16 18:57:59 -725.781590* 0.0070 FIRE: 17 18:57:59 -725.781660* 0.0046 FIRE: 18 18:57:59 -725.781719* 0.0030 FIRE: 19 18:57:59 -725.781758* 0.0020 FIRE: 20 18:57:59 -725.781772* 0.0038 FIRE: 21 18:57:59 -725.781772* 0.0038 FIRE: 22 18:57:59 -725.781773* 0.0037 FIRE: 23 18:57:59 -725.781775* 0.0036 FIRE: 24 18:57:59 -725.781777* 0.0034 FIRE: 25 18:57:59 -725.781780* 0.0032 FIRE: 26 18:57:59 -725.781783* 0.0029 FIRE: 27 18:57:59 -725.781786* 0.0027 FIRE: 28 18:57:59 -725.781790* 0.0023 FIRE: 29 18:57:59 -725.781794* 0.0020 FIRE: 30 18:57:59 -725.781798* 0.0015 FIRE: 31 18:57:59 -725.781802* 0.0010 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.967525 Iterations: 360 Function evaluations: 647 Current VFE: 0.9675246158078608 Energy of Supercell: -729.6000003319417 Unrelaxed Cell Volume: 4378.74727604837 Current Relaxed Cell Volume: 4375.720490371192 Current Relaxation Volume: 3.0267856771779407 Current Cell: [[1.63562295e+01 0.00000000e+00 0.00000000e+00] [1.67588587e-05 1.63562286e+01 0.00000000e+00] [1.72606085e-06 1.09565817e-05 1.63562298e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:08 -725.782476* 0.0022 FIRE: 1 18:58:08 -725.782477* 0.0021 FIRE: 2 18:58:08 -725.782479* 0.0019 FIRE: 3 18:58:08 -725.782482* 0.0016 FIRE: 4 18:58:08 -725.782485* 0.0012 FIRE: 5 18:58:08 -725.782488* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.967512 Iterations: 143 Function evaluations: 319 Current VFE: 0.9675124977583209 Energy of Supercell: -729.6000003319417 Unrelaxed Cell Volume: 4378.74727604837 Current Relaxed Cell Volume: 4375.711443678604 Current Relaxation Volume: 3.035832369765558 Current Cell: [[1.63562186e+01 0.00000000e+00 0.00000000e+00] [1.64608460e-05 1.63562174e+01 0.00000000e+00] [1.75226619e-06 1.11727519e-05 1.63562182e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:12 -725.782488* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.967512 Iterations: 186 Function evaluations: 382 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:13 -725.782488* 0.0009 FIRE: 1 18:58:13 -725.782488* 0.0008 FIRE: 2 18:58:13 -725.782489* 0.0008 FIRE: 3 18:58:13 -725.782490* 0.0007 FIRE: 4 18:58:13 -725.782492* 0.0006 FIRE: 5 18:58:13 -725.782493* 0.0005 FIRE: 6 18:58:13 -725.782495* 0.0005 FIRE: 7 18:58:13 -725.782496* 0.0004 FIRE: 8 18:58:13 -725.782498* 0.0003 FIRE: 9 18:58:13 -725.782499* 0.0002 FIRE: 10 18:58:13 -725.782499* 0.0001 FIRE: 11 18:58:13 -725.782499* 0.0001 FIRE: 12 18:58:13 -725.782499* 0.0001 FIRE: 13 18:58:13 -725.782499* 0.0001 FIRE: 14 18:58:13 -725.782499* 0.0001 FIRE: 15 18:58:13 -725.782499* 0.0001 FIRE: 16 18:58:13 -725.782499* 0.0001 FIRE: 17 18:58:13 -725.782499* 0.0001 FIRE: 18 18:58:13 -725.782499* 0.0001 FIRE: 19 18:58:13 -725.782499* 0.0001 FIRE: 20 18:58:13 -725.782499* 0.0001 Optimization terminated successfully. Current function value: 0.967501 Iterations: 191 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.96750106000502 Vacancy Formation Energy (unrelaxed): 0.9763173127996652 Unrelaxed Cell Volume: 4378.74727604837 Relaxed Cell Volume: 4375.711443678604 Relaxation Volume: 3.035832369765558 Relaxed Cell Vector: [16.356204291649554, 1.6037957459494673e-05, 16.356203961573588, 1.8038318215301373e-06, 1.130436210909025e-05, 16.356204931653068] Unrelaxed Cell Vector: [16.35999977588654, 0.0, 16.35999977588654, 0.0, 0.0, 16.35999977588654] Relaxed Cell: [[1.63562043e+01 0.00000000e+00 0.00000000e+00] [1.60379575e-05 1.63562040e+01 0.00000000e+00] [1.80383182e-06 1.13043621e-05 1.63562049e+01]] Unrelaxed Cell: [[16.35999978 0. 0. ] [ 0. 16.35999978 0. ] [ 0. 0. 16.35999978]] Supercell Size: 5 Unrelaxed Cell: [[20.44999972 0. 0. ] [ 0. 20.44999972 0. ] [ 0. 0. 20.44999972]] Unrelaxed Cell Vector: [20.449999719858173, 0.0, 20.449999719858173, 0.0, 0.0, 20.449999719858173] Unrelaxed Cell Energy: -1425.000000647718 Energy of Unrelaxed Cell With Vacancy: -1425.000000647718 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:16 -1421.173683* 0.0600 FIRE: 1 18:58:16 -1421.174202* 0.0573 FIRE: 2 18:58:16 -1421.175159* 0.0520 FIRE: 3 18:58:16 -1421.176407* 0.0445 FIRE: 4 18:58:16 -1421.177758* 0.0350 FIRE: 5 18:58:16 -1421.179025* 0.0243 FIRE: 6 18:58:16 -1421.180049* 0.0129 FIRE: 7 18:58:16 -1421.180742* 0.0107 FIRE: 8 18:58:16 -1421.181123* 0.0083 FIRE: 9 18:58:16 -1421.181200* 0.0161 FIRE: 10 18:58:16 -1421.181222* 0.0157 FIRE: 11 18:58:16 -1421.181264* 0.0150 FIRE: 12 18:58:16 -1421.181323* 0.0139 FIRE: 13 18:58:16 -1421.181395* 0.0126 FIRE: 14 18:58:16 -1421.181475* 0.0109 FIRE: 15 18:58:16 -1421.181557* 0.0090 FIRE: 16 18:58:16 -1421.181638* 0.0070 FIRE: 17 18:58:16 -1421.181719* 0.0046 FIRE: 18 18:58:16 -1421.181792* 0.0032 FIRE: 19 18:58:16 -1421.181850* 0.0023 FIRE: 20 18:58:16 -1421.181888* 0.0038 FIRE: 21 18:58:16 -1421.181907* 0.0060 FIRE: 22 18:58:16 -1421.181916* 0.0074 FIRE: 23 18:58:17 -1421.181919* 0.0073 FIRE: 24 18:58:17 -1421.181924* 0.0071 FIRE: 25 18:58:17 -1421.181931* 0.0067 FIRE: 26 18:58:17 -1421.181940* 0.0063 FIRE: 27 18:58:17 -1421.181951* 0.0057 FIRE: 28 18:58:17 -1421.181962* 0.0051 FIRE: 29 18:58:17 -1421.181973* 0.0044 FIRE: 30 18:58:17 -1421.181985* 0.0036 FIRE: 31 18:58:17 -1421.181996* 0.0026 FIRE: 32 18:58:17 -1421.182006* 0.0015 FIRE: 33 18:58:17 -1421.182014* 0.0010 FIRE: 34 18:58:17 -1421.182019* 0.0011 FIRE: 35 18:58:17 -1421.182022* 0.0018 FIRE: 36 18:58:17 -1421.182023* 0.0024 FIRE: 37 18:58:17 -1421.182024* 0.0024 FIRE: 38 18:58:17 -1421.182025* 0.0023 FIRE: 39 18:58:17 -1421.182026* 0.0022 FIRE: 40 18:58:17 -1421.182027* 0.0020 FIRE: 41 18:58:17 -1421.182029* 0.0018 FIRE: 42 18:58:17 -1421.182031* 0.0016 FIRE: 43 18:58:17 -1421.182033* 0.0013 FIRE: 44 18:58:17 -1421.182035* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.967617 Iterations: 244 Function evaluations: 481 Current VFE: 0.9676171344126487 Energy of Supercell: -1425.000000647718 Unrelaxed Cell Volume: 8552.240773531978 Current Relaxed Cell Volume: 8549.200212697118 Current Relaxation Volume: 3.040560834859207 Current Cell: [[2.04475747e+01 0.00000000e+00 0.00000000e+00] [4.25555642e-05 2.04475757e+01 0.00000000e+00] [6.23254115e-05 1.16476854e-05 2.04475774e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:24 -1421.182384* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.967617 Iterations: 207 Function evaluations: 433 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:33 -1421.182384* 0.0008 FIRE: 1 18:58:33 -1421.182384* 0.0007 FIRE: 2 18:58:33 -1421.182385* 0.0007 FIRE: 3 18:58:33 -1421.182386* 0.0006 FIRE: 4 18:58:33 -1421.182387* 0.0005 FIRE: 5 18:58:33 -1421.182388* 0.0004 FIRE: 6 18:58:33 -1421.182389* 0.0003 FIRE: 7 18:58:33 -1421.182390* 0.0002 FIRE: 8 18:58:33 -1421.182391* 0.0003 FIRE: 9 18:58:34 -1421.182392* 0.0004 FIRE: 10 18:58:34 -1421.182393* 0.0004 FIRE: 11 18:58:34 -1421.182393* 0.0003 FIRE: 12 18:58:34 -1421.182394* 0.0001 FIRE: 13 18:58:34 -1421.182393* 0.0001 FIRE: 14 18:58:34 -1421.182393* 0.0001 FIRE: 15 18:58:34 -1421.182394* 0.0001 FIRE: 16 18:58:34 -1421.182394* 0.0001 FIRE: 17 18:58:34 -1421.182394* 0.0001 FIRE: 18 18:58:34 -1421.182394* 0.0001 FIRE: 19 18:58:34 -1421.182394* 0.0001 FIRE: 20 18:58:34 -1421.182394* 0.0001 Optimization terminated successfully. Current function value: 0.967607 Iterations: 247 Function evaluations: 540 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.967606983302403 Vacancy Formation Energy (unrelaxed): 0.9763173127889786 Unrelaxed Cell Volume: 8552.240773531978 Relaxed Cell Volume: 8549.200212697118 Relaxation Volume: 3.040560834859207 Relaxed Cell Vector: [20.447572345904675, -3.4850865747539924e-07, 20.44757447049129, -2.5067315347130974e-07, 1.2400562052231537e-05, 20.447574376695325] Unrelaxed Cell Vector: [20.449999719858173, 0.0, 20.449999719858173, 0.0, 0.0, 20.449999719858173] Relaxed Cell: [[ 2.04475723e+01 0.00000000e+00 0.00000000e+00] [-3.48508657e-07 2.04475745e+01 0.00000000e+00] [-2.50673153e-07 1.24005621e-05 2.04475744e+01]] Unrelaxed Cell: [[20.44999972 0. 0. ] [ 0. 20.44999972 0. ] [ 0. 0. 20.44999972]] Supercell Size: 6 Unrelaxed Cell: [[24.53999966 0. 0. ] [ 0. 24.53999966 0. ] [ 0. 0. 24.53999966]] Unrelaxed Cell Vector: [24.53999966382981, 0.0, 24.53999966382981, 0.0, 0.0, 24.53999966382981] Unrelaxed Cell Energy: -2462.400001118966 Energy of Unrelaxed Cell With Vacancy: -2462.400001118966 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:39 -2458.573684* 0.0600 FIRE: 1 18:58:39 -2458.574203* 0.0573 FIRE: 2 18:58:39 -2458.575160* 0.0520 FIRE: 3 18:58:39 -2458.576407* 0.0445 FIRE: 4 18:58:39 -2458.577759* 0.0350 FIRE: 5 18:58:39 -2458.579026* 0.0243 FIRE: 6 18:58:39 -2458.580050* 0.0129 FIRE: 7 18:58:39 -2458.580742* 0.0107 FIRE: 8 18:58:39 -2458.581123* 0.0083 FIRE: 9 18:58:39 -2458.581201* 0.0161 FIRE: 10 18:58:39 -2458.581223* 0.0157 FIRE: 11 18:58:39 -2458.581265* 0.0150 FIRE: 12 18:58:39 -2458.581324* 0.0139 FIRE: 13 18:58:39 -2458.581396* 0.0126 FIRE: 14 18:58:39 -2458.581477* 0.0109 FIRE: 15 18:58:39 -2458.581560* 0.0090 FIRE: 16 18:58:39 -2458.581641* 0.0070 FIRE: 17 18:58:39 -2458.581723* 0.0046 FIRE: 18 18:58:39 -2458.581798* 0.0032 FIRE: 19 18:58:39 -2458.581859* 0.0023 FIRE: 20 18:58:39 -2458.581902* 0.0038 FIRE: 21 18:58:39 -2458.581927* 0.0060 FIRE: 22 18:58:39 -2458.581946* 0.0074 FIRE: 23 18:58:39 -2458.581968* 0.0078 FIRE: 24 18:58:39 -2458.582002* 0.0071 FIRE: 25 18:58:39 -2458.582045* 0.0052 FIRE: 26 18:58:39 -2458.582085* 0.0023 FIRE: 27 18:58:39 -2458.582103* 0.0017 FIRE: 28 18:58:39 -2458.582106* 0.0016 FIRE: 29 18:58:39 -2458.582110* 0.0014 FIRE: 30 18:58:39 -2458.582116* 0.0012 FIRE: 31 18:58:39 -2458.582122* 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.967677 Iterations: 453 Function evaluations: 775 Current VFE: 0.9676770160062915 Energy of Supercell: -2462.400001118966 Unrelaxed Cell Volume: 14778.272056663243 Current Relaxed Cell Volume: 14775.232401699443 Current Relaxation Volume: 3.0396549638007855 Current Cell: [[ 2.45383181e+01 0.00000000e+00 0.00000000e+00] [-2.52153079e-07 2.45383165e+01 0.00000000e+00] [-9.76049169e-07 -8.64013491e-08 2.45383165e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:46 -2458.582324* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.967677 Iterations: 120 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:49 -2458.582324* 0.0009 FIRE: 1 18:58:49 -2458.582325* 0.0008 FIRE: 2 18:58:49 -2458.582328* 0.0008 FIRE: 3 18:58:49 -2458.582331* 0.0007 FIRE: 4 18:58:49 -2458.582335* 0.0006 FIRE: 5 18:58:49 -2458.582339* 0.0005 FIRE: 6 18:58:49 -2458.582341* 0.0004 FIRE: 7 18:58:49 -2458.582343* 0.0003 FIRE: 8 18:58:49 -2458.582345* 0.0004 FIRE: 9 18:58:49 -2458.582345* 0.0005 FIRE: 10 18:58:49 -2458.582345* 0.0005 FIRE: 11 18:58:49 -2458.582345* 0.0005 FIRE: 12 18:58:49 -2458.582345* 0.0004 FIRE: 13 18:58:49 -2458.582345* 0.0004 FIRE: 14 18:58:49 -2458.582345* 0.0004 FIRE: 15 18:58:49 -2458.582346* 0.0003 FIRE: 16 18:58:49 -2458.582346* 0.0003 FIRE: 17 18:58:49 -2458.582346* 0.0002 FIRE: 18 18:58:49 -2458.582346* 0.0002 FIRE: 19 18:58:49 -2458.582346* 0.0002 FIRE: 20 18:58:49 -2458.582346* 0.0002 Optimization terminated successfully. Current function value: 0.967655 Iterations: 168 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9676546700611652 Vacancy Formation Energy (unrelaxed): 0.9763173128349081 Unrelaxed Cell Volume: 14778.272056663243 Relaxed Cell Volume: 14775.232401699443 Relaxation Volume: 3.0396549638007855 Relaxed Cell Vector: [24.53831531867657, -2.444273399035103e-07, 24.538314121975127, -1.010874917401195e-06, -8.670675940108604e-08, 24.538315482292674] Unrelaxed Cell Vector: [24.53999966382981, 0.0, 24.53999966382981, 0.0, 0.0, 24.53999966382981] Relaxed Cell: [[ 2.45383153e+01 0.00000000e+00 0.00000000e+00] [-2.44427340e-07 2.45383141e+01 0.00000000e+00] [-1.01087492e-06 -8.67067594e-08 2.45383155e+01]] Unrelaxed Cell: [[24.53999966 0. 0. ] [ 0. 24.53999966 0. ] [ 0. 0. 24.53999966]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9763173127996652, 0.9763173127889786, 0.9763173128349081] Formation Energy By Size: [0.96750106000502, 0.967606983302403, 0.9676546700611652] Relaxation Volume By Size: [3.035832369765558, 3.040560834859207, 3.0396549638007855] [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: [0.97631731 0.97631731] Fitting Results: (array([9.76317313e-01, 1.40151086e-09]), 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: [0.96750106 0.96760698] Fitting Results: (array([ 0.96771812, -0.01389158]), 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: [3.03583237 3.04056083] Fitting Results: (array([ 3.04552185, -0.62012657]), 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: [0.97631731 0.97631731] Fitting Results: (array([ 9.76317313e-01, -1.36273708e-08]), 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: [0.96760698 0.96765467] Fitting Results: (array([ 0.96772017, -0.01414882]), 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: [3.04056083 3.03965496] Fitting Results: (array([3.03841064, 0.26877493]), 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: [0.97631731 0.97631731 0.97631731] Fitting Results: (array([ 9.76317313e-01, -2.42032611e-09]), array([7.83480427e-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: [0.96750106 0.96760698 0.96765467] Fitting Results: (array([ 0.96771902, -0.013957 ]), array([2.29532527e-13]), 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: [3.03583237 3.04056083 3.03965496] Fitting Results: (array([ 3.04239426, -0.39408075]), array([2.74081304e-06]), 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: [0.97631731 0.97631731 0.97631731] Fitting Results: (array([ 9.76317313e-01, -7.88087860e-08, 2.65193897e-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: [0.96750106 0.96760698 0.96765467] Fitting Results: (array([ 0.96772184, -0.01526448, 0.00453912]), 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: [3.03583237 3.04056083 3.03965496] Fitting Results: (array([ 3.03266515, 4.12399371, -15.68516733]), 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: [0.97631731 0.97631731 0.97631731] Fitting Results: (array([ 9.76317313e-01, -4.27385685e-08, 5.12621444e-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: [0.96750106 0.96760698 0.96765467] Fitting Results: (array([ 0.96772135, -0.01464709, 0.00877415]), 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: [3.03583237 3.04056083 3.03965496] Fitting Results: (array([ 3.03433842, 1.99058339, -30.31952549]), 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: [0.97631731 0.97631731 0.97631731] Fitting Results: (array([ 9.76317313e-01, -3.08901303e-08, 1.36684147e-06]), 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: [0.96750106 0.96760698 0.96765467] Fitting Results: (array([ 0.96772104, -0.01444429, 0.02339517]), 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: [3.03583237 3.04056083 3.03965496] Fitting Results: (array([ 3.03541644, 1.28979526, -80.84325213]), 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: [[0.9763173127777659, 0.9763173128979981], [0.9763173128306455], [0.976317312995139], [0.9763173129668486], [0.9763173129486215]] Formation Energy Fits By Size: [[0.9677181159422797, 0.9677201738506738], [0.9677190210330594], [0.9677218365316279], [0.9677213523072838], [0.9677210403384183]] Relaxation Volume Fits By Size: [[3.045521847416476, 3.0384106354238347], [3.0423942580521492], [3.032665152886732], [3.0343384158829223], [3.035416440900615]] [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" 0.9763173128979981 "source-unit" "eV" "source-std-uncert-value" 2.2345945126500876e-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" 4.089999943971635 "source-unit" "angstrom" } "host-b" { "source-value" 4.089999943971635 "source-unit" "angstrom" } "host-c" { "source-value" 4.089999943971635 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8500000012966993 "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" 4.089999943971635 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089999943971635 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089999943971635 "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" [ "Ag" ] } } { "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" 0.9677201738506738 "source-unit" "eV" "source-std-uncert-value" 2.2407716785572134e-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" 4.089999943971635 "source-unit" "angstrom" } "host-b" { "source-value" 4.089999943971635 "source-unit" "angstrom" } "host-c" { "source-value" 4.089999943971635 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8500000012966993 "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" 4.089999943971635 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089999943971635 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089999943971635 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.0384106354238347 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0068635603962228465 } "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" 4.089999943971635 "source-unit" "angstrom" } "host-b" { "source-value" 4.089999943971635 "source-unit" "angstrom" } "host-c" { "source-value" 4.089999943971635 "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" [ "Ag" ] } } ]