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 MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 [3.6200000196695328] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.48000008 0. 0. ] [ 0. 14.48000008 0. ] [ 0. 0. 14.48000008]] Unrelaxed Cell Vector: [14.480000078678131, 0.0, 14.480000078678131, 0.0, 0.0, 14.480000078678131] Unrelaxed Cell Energy: -906.2400000599436 Energy of Unrelaxed Cell With Vacancy: -906.2400000599436 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:53 -901.564836* 0.1570 FIRE: 1 19:10:53 -901.567893* 0.1479 FIRE: 2 19:10:53 -901.573301* 0.1304 FIRE: 3 19:10:53 -901.579831* 0.1056 FIRE: 4 19:10:53 -901.586072* 0.0752 FIRE: 5 19:10:53 -901.590803* 0.0412 FIRE: 6 19:10:53 -901.593364* 0.0279 FIRE: 7 19:10:53 -901.593928* 0.0255 FIRE: 8 19:10:53 -901.594003* 0.0251 FIRE: 9 19:10:53 -901.594149* 0.0242 FIRE: 10 19:10:53 -901.594354* 0.0229 FIRE: 11 19:10:53 -901.594604* 0.0212 FIRE: 12 19:10:53 -901.594883* 0.0192 FIRE: 13 19:10:53 -901.595171* 0.0169 FIRE: 14 19:10:53 -901.595451* 0.0143 FIRE: 15 19:10:53 -901.595730* 0.0113 FIRE: 16 19:10:53 -901.595984* 0.0078 FIRE: 17 19:10:53 -901.596183* 0.0058 FIRE: 18 19:10:53 -901.596311* 0.0086 FIRE: 19 19:10:53 -901.596375* 0.0123 FIRE: 20 19:10:53 -901.596406* 0.0146 FIRE: 21 19:10:53 -901.596415* 0.0144 FIRE: 22 19:10:53 -901.596433* 0.0139 FIRE: 23 19:10:53 -901.596459* 0.0133 FIRE: 24 19:10:53 -901.596491* 0.0125 FIRE: 25 19:10:53 -901.596527* 0.0115 FIRE: 26 19:10:53 -901.596565* 0.0104 FIRE: 27 19:10:53 -901.596603* 0.0091 FIRE: 28 19:10:53 -901.596642* 0.0076 FIRE: 29 19:10:53 -901.596679* 0.0058 FIRE: 30 19:10:53 -901.596709* 0.0036 FIRE: 31 19:10:53 -901.596730* 0.0019 FIRE: 32 19:10:53 -901.596738* 0.0029 FIRE: 33 19:10:53 -901.596737* 0.0036 FIRE: 34 19:10:53 -901.596738* 0.0035 FIRE: 35 19:10:53 -901.596740* 0.0035 FIRE: 36 19:10:53 -901.596743* 0.0033 FIRE: 37 19:10:53 -901.596746* 0.0032 FIRE: 38 19:10:53 -901.596750* 0.0030 FIRE: 39 19:10:53 -901.596754* 0.0027 FIRE: 40 19:10:53 -901.596759* 0.0025 FIRE: 41 19:10:53 -901.596764* 0.0022 FIRE: 42 19:10:53 -901.596769* 0.0018 FIRE: 43 19:10:53 -901.596773* 0.0013 FIRE: 44 19:10:53 -901.596777* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102032 Iterations: 289 Function evaluations: 559 Current VFE: 1.102032068446647 Energy of Supercell: -906.2400000599436 Unrelaxed Cell Volume: 3036.027441489423 Current Relaxed Cell Volume: 3033.1296333237437 Current Relaxation Volume: 2.89780816567918 Current Cell: [[ 1.44753916e+01 0.00000000e+00 0.00000000e+00] [-1.27927691e-06 1.44753917e+01 0.00000000e+00] [ 8.86238298e-06 5.59589878e-06 1.44753917e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:07 -901.597968* 0.0015 FIRE: 1 19:11:07 -901.597969* 0.0014 FIRE: 2 19:11:07 -901.597971* 0.0013 FIRE: 3 19:11:07 -901.597974* 0.0012 FIRE: 4 19:11:07 -901.597977* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102023 Iterations: 226 Function evaluations: 438 Current VFE: 1.1020234729943468 Energy of Supercell: -906.2400000599436 Unrelaxed Cell Volume: 3036.027441489423 Current Relaxed Cell Volume: 3033.1261592601268 Current Relaxation Volume: 2.9012822292961573 Current Cell: [[ 1.44753859e+01 0.00000000e+00 0.00000000e+00] [-2.20451781e-06 1.44753862e+01 0.00000000e+00] [-4.32215464e-07 4.64127163e-06 1.44753863e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:20 -901.597977* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102023 Iterations: 166 Function evaluations: 359 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:27 -901.597977* 0.0010 FIRE: 1 19:11:27 -901.597977* 0.0010 FIRE: 2 19:11:27 -901.597978* 0.0009 FIRE: 3 19:11:27 -901.597980* 0.0008 FIRE: 4 19:11:27 -901.597982* 0.0007 FIRE: 5 19:11:27 -901.597984* 0.0006 FIRE: 6 19:11:27 -901.597986* 0.0004 FIRE: 7 19:11:27 -901.597987* 0.0003 FIRE: 8 19:11:27 -901.597989* 0.0002 FIRE: 9 19:11:27 -901.597990* 0.0001 FIRE: 10 19:11:27 -901.597990* 0.0002 FIRE: 11 19:11:27 -901.597990* 0.0002 FIRE: 12 19:11:27 -901.597990* 0.0002 FIRE: 13 19:11:27 -901.597990* 0.0001 FIRE: 14 19:11:27 -901.597990* 0.0001 FIRE: 15 19:11:27 -901.597990* 0.0001 FIRE: 16 19:11:27 -901.597990* 0.0001 FIRE: 17 19:11:27 -901.597990* 0.0001 FIRE: 18 19:11:27 -901.597990* 0.0001 FIRE: 19 19:11:27 -901.597990* 0.0000 FIRE: 20 19:11:27 -901.597990* 0.0000 Optimization terminated successfully. Current function value: 1.102010 Iterations: 198 Function evaluations: 460 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1020101356552914 Vacancy Formation Energy (unrelaxed): 1.1351642777409552 Unrelaxed Cell Volume: 3036.027441489423 Relaxed Cell Volume: 3033.1261592601268 Relaxation Volume: 2.9012822292961573 Relaxed Cell Vector: [14.475372911487018, -2.201961585406043e-06, 14.475372656858703, -4.432050897208999e-07, 4.6313310787851185e-06, 14.475373022288098] Unrelaxed Cell Vector: [14.480000078678131, 0.0, 14.480000078678131, 0.0, 0.0, 14.480000078678131] Relaxed Cell: [[ 1.44753729e+01 0.00000000e+00 0.00000000e+00] [-2.20196159e-06 1.44753727e+01 0.00000000e+00] [-4.43205090e-07 4.63133108e-06 1.44753730e+01]] Unrelaxed Cell: [[14.48000008 0. 0. ] [ 0. 14.48000008 0. ] [ 0. 0. 14.48000008]] Supercell Size: 5 Unrelaxed Cell: [[18.1000001 0. 0. ] [ 0. 18.1000001 0. ] [ 0. 0. 18.1000001]] Unrelaxed Cell Vector: [18.100000098347664, 0.0, 18.100000098347664, 0.0, 0.0, 18.100000098347664] Unrelaxed Cell Energy: -1770.000000117152 Energy of Unrelaxed Cell With Vacancy: -1770.000000117152 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:37 -1765.324836* 0.1570 FIRE: 1 19:11:37 -1765.327894* 0.1479 FIRE: 2 19:11:38 -1765.333301* 0.1304 FIRE: 3 19:11:38 -1765.339831* 0.1056 FIRE: 4 19:11:38 -1765.346072* 0.0752 FIRE: 5 19:11:38 -1765.350802* 0.0412 FIRE: 6 19:11:38 -1765.353363* 0.0279 FIRE: 7 19:11:38 -1765.353927* 0.0255 FIRE: 8 19:11:38 -1765.354002* 0.0251 FIRE: 9 19:11:38 -1765.354148* 0.0242 FIRE: 10 19:11:38 -1765.354353* 0.0229 FIRE: 11 19:11:38 -1765.354605* 0.0213 FIRE: 12 19:11:38 -1765.354885* 0.0192 FIRE: 13 19:11:38 -1765.355175* 0.0169 FIRE: 14 19:11:38 -1765.355457* 0.0144 FIRE: 15 19:11:38 -1765.355741* 0.0113 FIRE: 16 19:11:38 -1765.356002* 0.0079 FIRE: 17 19:11:38 -1765.356213* 0.0058 FIRE: 18 19:11:38 -1765.356360* 0.0086 FIRE: 19 19:11:38 -1765.356452* 0.0123 FIRE: 20 19:11:38 -1765.356521* 0.0147 FIRE: 21 19:11:38 -1765.356604* 0.0152 FIRE: 22 19:11:38 -1765.356721* 0.0135 FIRE: 23 19:11:38 -1765.356853* 0.0095 FIRE: 24 19:11:38 -1765.356941* 0.0037 FIRE: 25 19:11:38 -1765.356924* 0.0040 FIRE: 26 19:11:38 -1765.356933* 0.0038 FIRE: 27 19:11:39 -1765.356949* 0.0036 FIRE: 28 19:11:39 -1765.356972* 0.0033 FIRE: 29 19:11:39 -1765.356996* 0.0029 FIRE: 30 19:11:39 -1765.357022* 0.0025 FIRE: 31 19:11:39 -1765.357044* 0.0020 FIRE: 32 19:11:39 -1765.357063* 0.0020 FIRE: 33 19:11:39 -1765.357079* 0.0023 FIRE: 34 19:11:39 -1765.357092* 0.0023 FIRE: 35 19:11:39 -1765.357101* 0.0021 FIRE: 36 19:11:39 -1765.357106* 0.0015 FIRE: 37 19:11:39 -1765.357107* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102280 Iterations: 426 Function evaluations: 764 Current VFE: 1.1022796956169714 Energy of Supercell: -1770.000000117152 Unrelaxed Cell Volume: 5929.741096659034 Current Relaxed Cell Volume: 5926.838445324758 Current Relaxation Volume: 2.9026513342760154 Current Cell: [[ 1.80970462e+01 0.00000000e+00 0.00000000e+00] [-3.06287730e-07 1.80970461e+01 0.00000000e+00] [-4.39158370e-07 -4.25207305e-08 1.80970465e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:11 -1765.357720* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102280 Iterations: 114 Function evaluations: 277 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:21 -1765.357720* 0.0008 FIRE: 1 19:12:21 -1765.357722* 0.0008 FIRE: 2 19:12:21 -1765.357724* 0.0007 FIRE: 3 19:12:21 -1765.357727* 0.0006 FIRE: 4 19:12:21 -1765.357729* 0.0004 FIRE: 5 19:12:21 -1765.357731* 0.0004 FIRE: 6 19:12:21 -1765.357732* 0.0004 FIRE: 7 19:12:21 -1765.357732* 0.0005 FIRE: 8 19:12:21 -1765.357732* 0.0005 FIRE: 9 19:12:21 -1765.357732* 0.0005 FIRE: 10 19:12:21 -1765.357732* 0.0004 FIRE: 11 19:12:21 -1765.357732* 0.0004 FIRE: 12 19:12:21 -1765.357732* 0.0003 FIRE: 13 19:12:21 -1765.357733* 0.0003 FIRE: 14 19:12:21 -1765.357733* 0.0002 FIRE: 15 19:12:21 -1765.357733* 0.0001 FIRE: 16 19:12:21 -1765.357733* 0.0001 FIRE: 17 19:12:21 -1765.357733* 0.0001 FIRE: 18 19:12:21 -1765.357733* 0.0001 FIRE: 19 19:12:21 -1765.357733* 0.0001 FIRE: 20 19:12:21 -1765.357733* 0.0001 Optimization terminated successfully. Current function value: 1.102267 Iterations: 168 Function evaluations: 412 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.102267079692183 Vacancy Formation Energy (unrelaxed): 1.1351642777424331 Unrelaxed Cell Volume: 5929.741096659034 Relaxed Cell Volume: 5926.838445324758 Relaxation Volume: 2.9026513342760154 Relaxed Cell Vector: [18.097043728852434, -3.001326045706495e-07, 18.097043191871663, -4.4388596097733763e-07, -4.370846495321059e-08, 18.097042871817994] Unrelaxed Cell Vector: [18.100000098347664, 0.0, 18.100000098347664, 0.0, 0.0, 18.100000098347664] Relaxed Cell: [[ 1.80970437e+01 0.00000000e+00 0.00000000e+00] [-3.00132605e-07 1.80970432e+01 0.00000000e+00] [-4.43885961e-07 -4.37084650e-08 1.80970429e+01]] Unrelaxed Cell: [[18.1000001 0. 0. ] [ 0. 18.1000001 0. ] [ 0. 0. 18.1000001]] Supercell Size: 6 Unrelaxed Cell: [[21.72000012 0. 0. ] [ 0. 21.72000012 0. ] [ 0. 0. 21.72000012]] Unrelaxed Cell Vector: [21.720000118017197, 0.0, 21.720000118017197, 0.0, 0.0, 21.720000118017197] Unrelaxed Cell Energy: -3058.560000202437 Energy of Unrelaxed Cell With Vacancy: -3058.560000202437 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:40 -3053.884836* 0.1570 FIRE: 1 19:12:40 -3053.887894* 0.1479 FIRE: 2 19:12:40 -3053.893301* 0.1304 FIRE: 3 19:12:40 -3053.899832* 0.1056 FIRE: 4 19:12:40 -3053.906072* 0.0752 FIRE: 5 19:12:40 -3053.910803* 0.0412 FIRE: 6 19:12:40 -3053.913363* 0.0279 FIRE: 7 19:12:40 -3053.913927* 0.0255 FIRE: 8 19:12:40 -3053.914002* 0.0251 FIRE: 9 19:12:40 -3053.914148* 0.0242 FIRE: 10 19:12:40 -3053.914353* 0.0229 FIRE: 11 19:12:40 -3053.914605* 0.0213 FIRE: 12 19:12:40 -3053.914885* 0.0192 FIRE: 13 19:12:40 -3053.915175* 0.0169 FIRE: 14 19:12:40 -3053.915458* 0.0144 FIRE: 15 19:12:40 -3053.915742* 0.0113 FIRE: 16 19:12:40 -3053.916003* 0.0079 FIRE: 17 19:12:40 -3053.916215* 0.0058 FIRE: 18 19:12:40 -3053.916363* 0.0086 FIRE: 19 19:12:40 -3053.916458* 0.0123 FIRE: 20 19:12:40 -3053.916532* 0.0147 FIRE: 21 19:12:40 -3053.916624* 0.0152 FIRE: 22 19:12:40 -3053.916754* 0.0136 FIRE: 23 19:12:40 -3053.916908* 0.0096 FIRE: 24 19:12:40 -3053.917028* 0.0036 FIRE: 25 19:12:40 -3053.917052* 0.0038 FIRE: 26 19:12:40 -3053.917061* 0.0037 FIRE: 27 19:12:40 -3053.917078* 0.0034 FIRE: 28 19:12:40 -3053.917101* 0.0030 FIRE: 29 19:12:40 -3053.917128* 0.0026 FIRE: 30 19:12:41 -3053.917154* 0.0021 FIRE: 31 19:12:41 -3053.917178* 0.0017 FIRE: 32 19:12:41 -3053.917199* 0.0019 FIRE: 33 19:12:41 -3053.917217* 0.0021 FIRE: 34 19:12:41 -3053.917232* 0.0021 FIRE: 35 19:12:41 -3053.917244* 0.0019 FIRE: 36 19:12:41 -3053.917253* 0.0013 FIRE: 37 19:12:41 -3053.917258* 0.0010 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102388 Iterations: 481 Function evaluations: 830 Current VFE: 1.1023877896091108 Energy of Supercell: -3058.560000202437 Unrelaxed Cell Volume: 10246.592615026819 Current Relaxed Cell Volume: 10243.692686543272 Current Relaxation Volume: 2.8999284835463186 Current Cell: [[ 2.17179510e+01 0.00000000e+00 0.00000000e+00] [-1.19373091e-06 2.17179508e+01 0.00000000e+00] [ 3.66198484e-07 1.49553819e-07 2.17179510e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:41 -3053.917612* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102388 Iterations: 101 Function evaluations: 264 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:02 -3053.917612* 0.0010 FIRE: 1 19:14:02 -3053.917614* 0.0009 FIRE: 2 19:14:02 -3053.917616* 0.0008 FIRE: 3 19:14:02 -3053.917619* 0.0006 FIRE: 4 19:14:02 -3053.917622* 0.0004 FIRE: 5 19:14:02 -3053.917623* 0.0004 FIRE: 6 19:14:02 -3053.917624* 0.0005 FIRE: 7 19:14:02 -3053.917624* 0.0005 FIRE: 8 19:14:02 -3053.917624* 0.0005 FIRE: 9 19:14:02 -3053.917624* 0.0005 FIRE: 10 19:14:02 -3053.917624* 0.0005 FIRE: 11 19:14:02 -3053.917625* 0.0004 FIRE: 12 19:14:02 -3053.917625* 0.0004 FIRE: 13 19:14:02 -3053.917625* 0.0003 FIRE: 14 19:14:02 -3053.917625* 0.0003 FIRE: 15 19:14:02 -3053.917625* 0.0002 FIRE: 16 19:14:02 -3053.917626* 0.0001 FIRE: 17 19:14:03 -3053.917626* 0.0002 FIRE: 18 19:14:03 -3053.917626* 0.0002 FIRE: 19 19:14:03 -3053.917626* 0.0002 FIRE: 20 19:14:03 -3053.917626* 0.0002 Optimization terminated successfully. Current function value: 1.102374 Iterations: 190 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1023742335046336 Vacancy Formation Energy (unrelaxed): 1.1351642777394773 Unrelaxed Cell Volume: 10246.592615026819 Relaxed Cell Volume: 10243.692686543272 Relaxation Volume: 2.8999284835463186 Relaxed Cell Vector: [21.717948726659543, -1.2322120731831335e-06, 21.717948825502404, 3.66272141318882e-07, 1.4789832056477255e-07, 21.717948077429767] Unrelaxed Cell Vector: [21.720000118017197, 0.0, 21.720000118017197, 0.0, 0.0, 21.720000118017197] Relaxed Cell: [[ 2.17179487e+01 0.00000000e+00 0.00000000e+00] [-1.23221207e-06 2.17179488e+01 0.00000000e+00] [ 3.66272141e-07 1.47898321e-07 2.17179481e+01]] Unrelaxed Cell: [[21.72000012 0. 0. ] [ 0. 21.72000012 0. ] [ 0. 0. 21.72000012]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1351642777409552, 1.1351642777424331, 1.1351642777394773] Formation Energy By Size: [1.1020101356552914, 1.102267079692183, 1.1023742335046336] Relaxation Volume By Size: [2.9012822292961573, 2.9026513342760154, 2.8999284835463186] [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: [1.13516428 1.13516428] Fitting Results: (array([ 1.13516428e+00, -1.93847223e-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: [1.10201014 1.10226708] Fitting Results: (array([ 1.10253666, -0.03369758]), 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: [2.90128223 2.90265133] Fitting Results: (array([ 2.90408777, -0.17955475]), 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: [1.13516428 1.13516428] Fitting Results: (array([1.13516428e+00, 8.76919069e-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: [1.10226708 1.10237423] Fitting Results: (array([ 1.10252142, -0.03179289]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.90265133 2.89992848] Fitting Results: (array([2.8961883 , 0.80787879]), 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: [1.13516428 1.13516428 1.13516428] Fitting Results: (array([1.13516428e+00, 7.84855292e-11]), array([3.97759801e-24]), 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: [1.10201014 1.10226708 1.10237423] Fitting Results: (array([ 1.10252996, -0.03321322]), array([1.25840482e-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: [2.90128223 2.90265133 2.89992848] Fitting Results: (array([2.9006135 , 0.07154756]), array([3.38211121e-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: [1.13516428 1.13516428 1.13516428] Fitting Results: (array([ 1.13516428e+00, 5.52130744e-09, -1.88955656e-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: [1.10201014 1.10226708 1.10237423] Fitting Results: (array([ 1.10250911, -0.02353214, -0.03360931]), 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: [2.90128223 2.90265133 2.89992848] Fitting Results: (array([ 2.88980595, 5.0904369 , -17.42382064]), 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: [1.13516428 1.13516428 1.13516428] Fitting Results: (array([ 1.13516428e+00, 2.95123638e-09, -3.65252451e-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: [1.10201014 1.10226708 1.10237423] Fitting Results: (array([ 1.1025127 , -0.02810349, -0.06496701]), 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: [2.90128223 2.90265133 2.89992848] Fitting Results: (array([ 2.89166469, 2.72054451, -33.68035311]), 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: [1.13516428 1.13516428 1.13516428] Fitting Results: (array([ 1.13516428e+00, 2.10701279e-09, -9.73900334e-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: [1.10201014 1.10226708 1.10237423] Fitting Results: (array([ 1.10251501, -0.0296051 , -0.17322647]), 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: [2.90128223 2.90265133 2.89992848] Fitting Results: (array([ 2.89286221, 1.94207613, -89.8044819 ]), 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: [[1.1351642777439832, 1.1351642777354174], [1.135164277740216], [1.1351642777284963], [1.135164277730512], [1.1351642777318098]] Formation Energy Fits By Size: [[1.102536660321052, 1.1025214228074505], [1.102529958694729], [1.102509111703746], [1.102512697079585], [1.1025150070122494]] Relaxation Volume Fits By Size: [[2.9040877722876677, 2.89618830397256], [2.9006134991100816], [2.88980595208883], [2.8916646912228803], [2.8928622120504075]] [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" 1.1351642777354174 "source-unit" "eV" "source-std-uncert-value" 1.355610447717658e-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" 3.6200000196695328 "source-unit" "angstrom" } "host-b" { "source-value" 3.6200000196695328 "source-unit" "angstrom" } "host-c" { "source-value" 3.6200000196695328 "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" 3.540000000234074 "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" 3.6200000196695328 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6200000196695328 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6200000196695328 "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" 1.1025214228074505 "source-unit" "eV" "source-std-uncert-value" 1.831205185167557e-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" 3.6200000196695328 "source-unit" "angstrom" } "host-b" { "source-value" 3.6200000196695328 "source-unit" "angstrom" } "host-c" { "source-value" 3.6200000196695328 "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" 3.540000000234074 "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" 3.6200000196695328 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6200000196695328 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6200000196695328 "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" 2.89618830397256 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007203595108555665 } "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" 3.6200000196695328 "source-unit" "angstrom" } "host-b" { "source-value" 3.6200000196695328 "source-unit" "angstrom" } "host-c" { "source-value" 3.6200000196695328 "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" ] } } ]