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: Ca fcc MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002 [4.525483399629593] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[18.1019336 0. 0. ] [ 0. 18.1019336 0. ] [ 0. 0. 18.1019336]] Unrelaxed Cell Vector: [18.10193359851837, 0.0, 18.10193359851837, 0.0, 0.0, 18.10193359851837] Unrelaxed Cell Energy: -396.8000000447082 Energy of Unrelaxed Cell With Vacancy: -396.8000000447082 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:58 -394.342476* 0.0255 FIRE: 1 16:24:58 -394.342697* 0.0250 FIRE: 2 16:24:58 -394.343125* 0.0242 FIRE: 3 16:24:58 -394.343730* 0.0230 FIRE: 4 16:24:58 -394.344475* 0.0214 FIRE: 5 16:24:58 -394.345310* 0.0195 FIRE: 6 16:24:58 -394.346183* 0.0173 FIRE: 7 16:24:58 -394.347043* 0.0149 FIRE: 8 16:24:58 -394.347921* 0.0120 FIRE: 9 16:24:58 -394.348739* 0.0087 FIRE: 10 16:24:58 -394.349407* 0.0069 FIRE: 11 16:24:58 -394.349837* 0.0074 FIRE: 12 16:24:58 -394.349995* 0.0072 FIRE: 13 16:24:58 -394.350006* 0.0072 FIRE: 14 16:24:58 -394.350027* 0.0070 FIRE: 15 16:24:58 -394.350058* 0.0068 FIRE: 16 16:24:58 -394.350096* 0.0065 FIRE: 17 16:24:58 -394.350141* 0.0062 FIRE: 18 16:24:58 -394.350189* 0.0058 FIRE: 19 16:24:58 -394.350240* 0.0054 FIRE: 20 16:24:58 -394.350296* 0.0049 FIRE: 21 16:24:58 -394.350355* 0.0042 FIRE: 22 16:24:58 -394.350414* 0.0035 FIRE: 23 16:24:58 -394.350469* 0.0026 FIRE: 24 16:24:58 -394.350516* 0.0017 FIRE: 25 16:24:58 -394.350556* 0.0021 FIRE: 26 16:24:58 -394.350590* 0.0024 FIRE: 27 16:24:58 -394.350621* 0.0024 FIRE: 28 16:24:58 -394.350650* 0.0021 FIRE: 29 16:24:58 -394.350675* 0.0016 FIRE: 30 16:24:58 -394.350686* 0.0014 FIRE: 31 16:24:58 -394.350688* 0.0014 FIRE: 32 16:24:58 -394.350690* 0.0013 FIRE: 33 16:24:58 -394.350694* 0.0012 FIRE: 34 16:24:58 -394.350698* 0.0011 FIRE: 35 16:24:58 -394.350703* 0.0010 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.898875 Iterations: 304 Function evaluations: 582 Current VFE: 0.8988754385265452 Energy of Supercell: -396.8000000447082 Unrelaxed Cell Volume: 5931.641601656058 Current Relaxed Cell Volume: 5926.3570260876495 Current Relaxation Volume: 5.2845755684084 Current Cell: [[ 1.80965563e+01 0.00000000e+00 0.00000000e+00] [ 1.08439153e-04 1.80965563e+01 0.00000000e+00] [-1.26484696e-05 3.62499549e-05 1.80965561e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:04 -394.351125* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.898875 Iterations: 237 Function evaluations: 468 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:10 -394.351125* 0.0010 FIRE: 1 16:25:10 -394.351125* 0.0010 FIRE: 2 16:25:10 -394.351126* 0.0009 FIRE: 3 16:25:10 -394.351128* 0.0009 FIRE: 4 16:25:10 -394.351129* 0.0008 FIRE: 5 16:25:10 -394.351131* 0.0008 FIRE: 6 16:25:10 -394.351133* 0.0007 FIRE: 7 16:25:10 -394.351135* 0.0006 FIRE: 8 16:25:10 -394.351137* 0.0005 FIRE: 9 16:25:10 -394.351139* 0.0004 FIRE: 10 16:25:10 -394.351140* 0.0003 FIRE: 11 16:25:10 -394.351140* 0.0001 FIRE: 12 16:25:10 -394.351140* 0.0001 FIRE: 13 16:25:10 -394.351140* 0.0001 FIRE: 14 16:25:10 -394.351140* 0.0001 FIRE: 15 16:25:10 -394.351140* 0.0001 FIRE: 16 16:25:10 -394.351140* 0.0001 FIRE: 17 16:25:10 -394.351140* 0.0001 FIRE: 18 16:25:10 -394.351140* 0.0001 FIRE: 19 16:25:10 -394.351140* 0.0001 FIRE: 20 16:25:10 -394.351140* 0.0001 Optimization terminated successfully. Current function value: 0.898860 Iterations: 313 Function evaluations: 620 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.8988596165800686 Vacancy Formation Energy (unrelaxed): 0.9075244665487503 Unrelaxed Cell Volume: 5931.641601656058 Relaxed Cell Volume: 5926.3570260876495 Relaxation Volume: 5.2845755684084 Relaxed Cell Vector: [18.09653876734044, 9.541928781176828e-07, 18.09653733345835, -2.384270009246161e-05, 4.8442522465599076e-06, 18.09653872990632] Unrelaxed Cell Vector: [18.10193359851837, 0.0, 18.10193359851837, 0.0, 0.0, 18.10193359851837] Relaxed Cell: [[ 1.80965388e+01 0.00000000e+00 0.00000000e+00] [ 9.54192878e-07 1.80965373e+01 0.00000000e+00] [-2.38427001e-05 4.84425225e-06 1.80965387e+01]] Unrelaxed Cell: [[18.1019336 0. 0. ] [ 0. 18.1019336 0. ] [ 0. 0. 18.1019336]] Supercell Size: 5 Unrelaxed Cell: [[22.627417 0. 0. ] [ 0. 22.627417 0. ] [ 0. 0. 22.627417]] Unrelaxed Cell Vector: [22.627416998147964, 0.0, 22.627416998147964, 0.0, 0.0, 22.627416998147964] Unrelaxed Cell Energy: -775.0000000873271 Energy of Unrelaxed Cell With Vacancy: -775.0000000873271 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:16 -772.542476* 0.0255 FIRE: 1 16:25:16 -772.542697* 0.0250 FIRE: 2 16:25:16 -772.543125* 0.0242 FIRE: 3 16:25:16 -772.543730* 0.0230 FIRE: 4 16:25:16 -772.544475* 0.0214 FIRE: 5 16:25:16 -772.545310* 0.0195 FIRE: 6 16:25:16 -772.546183* 0.0173 FIRE: 7 16:25:17 -772.547043* 0.0149 FIRE: 8 16:25:17 -772.547921* 0.0120 FIRE: 9 16:25:17 -772.548741* 0.0087 FIRE: 10 16:25:17 -772.549410* 0.0069 FIRE: 11 16:25:17 -772.549843* 0.0074 FIRE: 12 16:25:17 -772.550006* 0.0072 FIRE: 13 16:25:17 -772.550017* 0.0071 FIRE: 14 16:25:17 -772.550038* 0.0070 FIRE: 15 16:25:17 -772.550069* 0.0068 FIRE: 16 16:25:17 -772.550107* 0.0065 FIRE: 17 16:25:17 -772.550152* 0.0062 FIRE: 18 16:25:17 -772.550201* 0.0058 FIRE: 19 16:25:17 -772.550252* 0.0054 FIRE: 20 16:25:17 -772.550309* 0.0048 FIRE: 21 16:25:17 -772.550369* 0.0042 FIRE: 22 16:25:17 -772.550429* 0.0034 FIRE: 23 16:25:17 -772.550485* 0.0026 FIRE: 24 16:25:17 -772.550536* 0.0017 FIRE: 25 16:25:17 -772.550582* 0.0021 FIRE: 26 16:25:17 -772.550624* 0.0024 FIRE: 27 16:25:17 -772.550668* 0.0024 FIRE: 28 16:25:17 -772.550715* 0.0022 FIRE: 29 16:25:17 -772.550763* 0.0016 FIRE: 30 16:25:17 -772.550804* 0.0012 FIRE: 31 16:25:17 -772.550827* 0.0008 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.898957 Iterations: 318 Function evaluations: 595 Current VFE: 0.8989569388616019 Energy of Supercell: -775.0000000873271 Unrelaxed Cell Volume: 11585.237503234475 Current Relaxed Cell Volume: 11579.95569382387 Current Relaxation Volume: 5.281809410606002 Current Cell: [[2.26239769e+01 0.00000000e+00 0.00000000e+00] [4.20948685e-05 2.26239788e+01 0.00000000e+00] [1.71581754e-05 1.67325462e-05 2.26239776e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:29 -772.551043* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.898957 Iterations: 275 Function evaluations: 527 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:43 -772.551043* 0.0008 FIRE: 1 16:25:43 -772.551044* 0.0008 FIRE: 2 16:25:43 -772.551046* 0.0007 FIRE: 3 16:25:43 -772.551049* 0.0007 FIRE: 4 16:25:43 -772.551052* 0.0006 FIRE: 5 16:25:43 -772.551056* 0.0005 FIRE: 6 16:25:43 -772.551060* 0.0005 FIRE: 7 16:25:43 -772.551063* 0.0005 FIRE: 8 16:25:43 -772.551066* 0.0004 FIRE: 9 16:25:43 -772.551069* 0.0004 FIRE: 10 16:25:43 -772.551072* 0.0003 FIRE: 11 16:25:43 -772.551073* 0.0002 FIRE: 12 16:25:43 -772.551074* 0.0003 FIRE: 13 16:25:43 -772.551074* 0.0003 FIRE: 14 16:25:43 -772.551074* 0.0003 FIRE: 15 16:25:43 -772.551074* 0.0003 FIRE: 16 16:25:43 -772.551075* 0.0003 FIRE: 17 16:25:43 -772.551075* 0.0003 FIRE: 18 16:25:43 -772.551075* 0.0003 FIRE: 19 16:25:43 -772.551076* 0.0002 FIRE: 20 16:25:43 -772.551076* 0.0002 Optimization terminated successfully. Current function value: 0.898924 Iterations: 330 Function evaluations: 649 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.8989240854750733 Vacancy Formation Energy (unrelaxed): 0.9075244665494893 Unrelaxed Cell Volume: 11585.237503234475 Relaxed Cell Volume: 11579.95569382387 Relaxation Volume: 5.281809410606002 Relaxed Cell Vector: [22.62397112253093, -1.1525100854997954e-06, 22.623970366942935, 1.7652831495650063e-05, 3.6471689944378533e-06, 22.623968300062785] Unrelaxed Cell Vector: [22.627416998147964, 0.0, 22.627416998147964, 0.0, 0.0, 22.627416998147964] Relaxed Cell: [[ 2.26239711e+01 0.00000000e+00 0.00000000e+00] [-1.15251009e-06 2.26239704e+01 0.00000000e+00] [ 1.76528315e-05 3.64716899e-06 2.26239683e+01]] Unrelaxed Cell: [[22.627417 0. 0. ] [ 0. 22.627417 0. ] [ 0. 0. 22.627417]] Supercell Size: 6 Unrelaxed Cell: [[27.1529004 0. 0. ] [ 0. 27.1529004 0. ] [ 0. 0. 27.1529004]] Unrelaxed Cell Vector: [27.152900397777557, 0.0, 27.152900397777557, 0.0, 0.0, 27.152900397777557] Unrelaxed Cell Energy: -1339.2000001509168 Energy of Unrelaxed Cell With Vacancy: -1339.2000001509168 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:55 -1336.742476* 0.0255 FIRE: 1 16:25:55 -1336.742697* 0.0250 FIRE: 2 16:25:55 -1336.743125* 0.0242 FIRE: 3 16:25:55 -1336.743731* 0.0230 FIRE: 4 16:25:55 -1336.744475* 0.0214 FIRE: 5 16:25:56 -1336.745310* 0.0195 FIRE: 6 16:25:56 -1336.746183* 0.0173 FIRE: 7 16:25:56 -1336.747043* 0.0149 FIRE: 8 16:25:56 -1336.747921* 0.0120 FIRE: 9 16:25:56 -1336.748741* 0.0087 FIRE: 10 16:25:56 -1336.749410* 0.0069 FIRE: 11 16:25:56 -1336.749843* 0.0074 FIRE: 12 16:25:56 -1336.750005* 0.0072 FIRE: 13 16:25:56 -1336.750016* 0.0071 FIRE: 14 16:25:56 -1336.750038* 0.0070 FIRE: 15 16:25:56 -1336.750068* 0.0068 FIRE: 16 16:25:56 -1336.750107* 0.0065 FIRE: 17 16:25:56 -1336.750152* 0.0062 FIRE: 18 16:25:56 -1336.750201* 0.0058 FIRE: 19 16:25:56 -1336.750252* 0.0054 FIRE: 20 16:25:56 -1336.750308* 0.0048 FIRE: 21 16:25:56 -1336.750368* 0.0042 FIRE: 22 16:25:56 -1336.750428* 0.0034 FIRE: 23 16:25:56 -1336.750485* 0.0026 FIRE: 24 16:25:56 -1336.750536* 0.0017 FIRE: 25 16:25:56 -1336.750582* 0.0021 FIRE: 26 16:25:56 -1336.750625* 0.0024 FIRE: 27 16:25:56 -1336.750670* 0.0024 FIRE: 28 16:25:56 -1336.750721* 0.0022 FIRE: 29 16:25:56 -1336.750774* 0.0016 FIRE: 30 16:25:56 -1336.750823* 0.0013 FIRE: 31 16:25:56 -1336.750858* 0.0008 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.899017 Iterations: 305 Function evaluations: 574 Current VFE: 0.8990166971789222 Energy of Supercell: -1339.2000001509168 Unrelaxed Cell Volume: 20019.290405589192 Current Relaxed Cell Volume: 20014.01653866959 Current Relaxation Volume: 5.27386691960055 Current Cell: [[2.71505140e+01 0.00000000e+00 0.00000000e+00] [3.26589973e-05 2.71505150e+01 0.00000000e+00] [3.80044741e-05 6.57866505e-05 2.71505184e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:13 -1336.750983* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.899017 Iterations: 241 Function evaluations: 476 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:27 -1336.750983* 0.0008 FIRE: 1 16:26:27 -1336.750985* 0.0008 FIRE: 2 16:26:27 -1336.750987* 0.0007 FIRE: 3 16:26:27 -1336.750990* 0.0007 FIRE: 4 16:26:27 -1336.750995* 0.0006 FIRE: 5 16:26:27 -1336.750999* 0.0005 FIRE: 6 16:26:27 -1336.751004* 0.0005 FIRE: 7 16:26:27 -1336.751009* 0.0005 FIRE: 8 16:26:27 -1336.751014* 0.0005 FIRE: 9 16:26:27 -1336.751019* 0.0004 FIRE: 10 16:26:27 -1336.751024* 0.0004 FIRE: 11 16:26:27 -1336.751029* 0.0003 FIRE: 12 16:26:27 -1336.751033* 0.0004 FIRE: 13 16:26:27 -1336.751038* 0.0003 FIRE: 14 16:26:27 -1336.751042* 0.0004 FIRE: 15 16:26:27 -1336.751046* 0.0005 FIRE: 16 16:26:27 -1336.751049* 0.0005 FIRE: 17 16:26:27 -1336.751051* 0.0006 FIRE: 18 16:26:27 -1336.751052* 0.0005 FIRE: 19 16:26:27 -1336.751053* 0.0004 FIRE: 20 16:26:27 -1336.751054* 0.0003 Optimization terminated successfully. Current function value: 0.898947 Iterations: 305 Function evaluations: 615 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.898946636331857 Vacancy Formation Energy (unrelaxed): 0.9075244665484661 Unrelaxed Cell Volume: 20019.290405589192 Relaxed Cell Volume: 20014.01653866959 Relaxation Volume: 5.27386691960055 Relaxed Cell Vector: [27.150513358159458, 2.6792510318840566e-07, 27.150512322132805, 2.608693320413177e-07, 1.2927617572721201e-06, 27.15051285350099] Unrelaxed Cell Vector: [27.152900397777557, 0.0, 27.152900397777557, 0.0, 0.0, 27.152900397777557] Relaxed Cell: [[2.71505134e+01 0.00000000e+00 0.00000000e+00] [2.67925103e-07 2.71505123e+01 0.00000000e+00] [2.60869332e-07 1.29276176e-06 2.71505129e+01]] Unrelaxed Cell: [[27.1529004 0. 0. ] [ 0. 27.1529004 0. ] [ 0. 0. 27.1529004]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9075244665487503, 0.9075244665494893, 0.9075244665484661] Formation Energy By Size: [0.8988596165800686, 0.8989240854750733, 0.898946636331857] Relaxation Volume By Size: [5.2845755684084, 5.281809410606002, 5.27386691960055] [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: [0.90752447 0.90752447] Fitting Results: (array([ 9.07524467e-01, -9.69030217e-11]), 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: [0.89885962 0.89892409] Fitting Results: (array([ 0.89899172, -0.00845494]), 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: [5.28457557 5.28180941] Fitting Results: (array([5.27890721, 0.36277479]), 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: [0.90752447 0.90752447] Fitting Results: (array([9.07524467e-01, 3.03642079e-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: [0.89892409 0.89894664] Fitting Results: (array([ 0.89897761, -0.00669091]), 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: [5.28180941 5.27386692] Fitting Results: (array([5.2629569 , 2.35656327]), 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: [0.90752447 0.90752447 0.90752447] Fitting Results: (array([9.07524467e-01, 4.92057184e-12]), array([5.56413655e-25]), 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: [0.89885962 0.89892409 0.89894664] Fitting Results: (array([ 0.89898552, -0.00800635]), array([1.07939616e-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: [5.28457557 5.28180941 5.27386692] Fitting Results: (array([5.27189209, 0.86979109]), array([1.37889214e-05]), 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: [0.90752447 0.90752447 0.90752447] Fitting Results: (array([ 9.07524467e-01, 2.04061491e-09, -7.06721559e-09]), 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: [0.89885962 0.89892409 0.89894664] Fitting Results: (array([ 0.89896621, 0.00095976, -0.03112719]), 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: [5.28457557 5.28180941 5.27386692] Fitting Results: (array([ 5.2500699 , 11.0037427 , -35.18151991]), 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: [0.90752447 0.90752447 0.90752447] Fitting Results: (array([ 9.07524467e-01, 1.07937106e-09, -1.36609715e-08]), 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: [0.89885962 0.89892409 0.89894664] Fitting Results: (array([ 0.89896953, -0.00327399, -0.06016905]), 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: [5.28457557 5.28180941 5.27386692] Fitting Results: (array([ 5.253823 , 6.21854557, -68.00609567]), 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: [0.90752447 0.90752447 0.90752447] Fitting Results: (array([ 9.07524467e-01, 7.63619189e-10, -3.64252851e-08]), 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: [0.89885962 0.89892409 0.89894664] Fitting Results: (array([ 0.89897167, -0.0046647 , -0.1604333 ]), 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: [5.28457557 5.28180941 5.27386692] Fitting Results: (array([ 5.25624099, 4.64669167, -181.32981468]), 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: [[0.9075244665502639, 0.9075244665470605], [0.9075244665488554], [0.9075244665444724], [0.9075244665452262], [0.9075244665457114]] Formation Energy Fits By Size: [[0.8989917249714713, 0.898977612783483], [0.8989855182757486], [0.8989662108832541], [0.898969531470797], [0.898971670809593]] Relaxation Volume Fits By Size: [[5.27890721225594, 5.262956904483174], [5.271892091204922], [5.250069900852193], [5.253822996639752], [5.256240985420951]] [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" 0.9075244665470605 "source-unit" "eV" "source-std-uncert-value" 7.006084706517872e-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" 4.525483399629593 "source-unit" "angstrom" } "host-b" { "source-value" 4.525483399629593 "source-unit" "angstrom" } "host-c" { "source-value" 4.525483399629593 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5500000001746312 "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" 4.525483399629593 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.525483399629593 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.525483399629593 "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" [ "Ca" ] } } { "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" 0.898977612783483 "source-unit" "eV" "source-std-uncert-value" 7.098257265216009e-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" 4.525483399629593 "source-unit" "angstrom" } "host-b" { "source-value" 4.525483399629593 "source-unit" "angstrom" } "host-c" { "source-value" 4.525483399629593 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5500000001746312 "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" 4.525483399629593 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.525483399629593 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.525483399629593 "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" [ "Ca" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.262956904483174 "source-unit" "angstrom^3" "source-std-uncert-value" 0.014458030497028231 } "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" 4.525483399629593 "source-unit" "angstrom" } "host-b" { "source-value" 4.525483399629593 "source-unit" "angstrom" } "host-c" { "source-value" 4.525483399629593 "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" [ "Ca" ] } } ]