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: Au fcc EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_001 [4.056164935231209] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.22465974 0. 0. ] [ 0. 16.22465974 0. ] [ 0. 0. 16.22465974]] Unrelaxed Cell Vector: [16.224659740924835, 0.0, 16.224659740924835, 0.0, 0.0, 16.224659740924835] Unrelaxed Cell Energy: -972.8345658501437 Energy of Unrelaxed Cell With Vacancy: -972.8345658501437 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:30:49 -968.280193* 0.0672 FIRE: 1 13:30:49 -968.281558* 0.0654 FIRE: 2 13:30:49 -968.284061* 0.0617 FIRE: 3 13:30:49 -968.287297* 0.0562 FIRE: 4 13:30:49 -968.290767* 0.0488 FIRE: 5 13:30:49 -968.293984* 0.0396 FIRE: 6 13:30:49 -968.296565* 0.0288 FIRE: 7 13:30:49 -968.298312* 0.0166 FIRE: 8 13:30:49 -968.299278* 0.0236 FIRE: 9 13:30:49 -968.299405* 0.0265 FIRE: 10 13:30:49 -968.299452* 0.0259 FIRE: 11 13:30:49 -968.299543* 0.0247 FIRE: 12 13:30:49 -968.299669* 0.0230 FIRE: 13 13:30:49 -968.299820* 0.0208 FIRE: 14 13:30:49 -968.299984* 0.0182 FIRE: 15 13:30:49 -968.300147* 0.0151 FIRE: 16 13:30:49 -968.300297* 0.0118 FIRE: 17 13:30:49 -968.300433* 0.0079 FIRE: 18 13:30:49 -968.300536* 0.0036 FIRE: 19 13:30:49 -968.300586* 0.0027 FIRE: 20 13:30:49 -968.300576* 0.0052 FIRE: 21 13:30:49 -968.300577* 0.0051 FIRE: 22 13:30:49 -968.300580* 0.0049 FIRE: 23 13:30:49 -968.300584* 0.0047 FIRE: 24 13:30:49 -968.300589* 0.0044 FIRE: 25 13:30:49 -968.300595* 0.0040 FIRE: 26 13:30:49 -968.300602* 0.0036 FIRE: 27 13:30:49 -968.300608* 0.0031 FIRE: 28 13:30:49 -968.300615* 0.0025 FIRE: 29 13:30:49 -968.300621* 0.0018 FIRE: 30 13:30:49 -968.300627* 0.0011 FIRE: 31 13:30:49 -968.300631* 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731444 Iterations: 399 Function evaluations: 702 Current VFE: 0.7314436333339245 Energy of Supercell: -972.8345658501437 Unrelaxed Cell Volume: 4270.972676017776 Current Relaxed Cell Volume: 4266.654011264187 Current Relaxation Volume: 4.3186647535894735 Current Cell: [[1.62191893e+01 0.00000000e+00 0.00000000e+00] [4.91201564e-05 1.62191892e+01 0.00000000e+00] [8.70305656e-05 3.98915826e-05 1.62191894e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:00 -968.302987* 0.0035 FIRE: 1 13:31:00 -968.302989* 0.0034 FIRE: 2 13:31:00 -968.302992* 0.0030 FIRE: 3 13:31:00 -968.302996* 0.0025 FIRE: 4 13:31:00 -968.303000* 0.0020 FIRE: 5 13:31:00 -968.303004* 0.0013 FIRE: 6 13:31:00 -968.303007* 0.0006 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731424 Iterations: 288 Function evaluations: 542 Current VFE: 0.7314242585247257 Energy of Supercell: -972.8345658501437 Unrelaxed Cell Volume: 4270.972676017776 Current Relaxed Cell Volume: 4266.636245700366 Current Relaxation Volume: 4.336430317410304 Current Cell: [[1.62191669e+01 0.00000000e+00 0.00000000e+00] [2.67820171e-05 1.62191664e+01 0.00000000e+00] [1.36456929e-05 6.55149439e-05 1.62191670e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:24 -968.303007* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731424 Iterations: 293 Function evaluations: 535 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:39 -968.303007* 0.0006 FIRE: 1 13:31:39 -968.303007* 0.0006 FIRE: 2 13:31:39 -968.303007* 0.0006 FIRE: 3 13:31:39 -968.303008* 0.0005 FIRE: 4 13:31:39 -968.303009* 0.0005 FIRE: 5 13:31:39 -968.303009* 0.0004 FIRE: 6 13:31:39 -968.303010* 0.0004 FIRE: 7 13:31:39 -968.303011* 0.0003 FIRE: 8 13:31:39 -968.303011* 0.0002 FIRE: 9 13:31:39 -968.303012* 0.0001 FIRE: 10 13:31:39 -968.303012* 0.0001 FIRE: 11 13:31:39 -968.303012* 0.0001 FIRE: 12 13:31:39 -968.303012* 0.0001 FIRE: 13 13:31:39 -968.303012* 0.0001 FIRE: 14 13:31:39 -968.303012* 0.0001 FIRE: 15 13:31:39 -968.303012* 0.0001 FIRE: 16 13:31:39 -968.303012* 0.0001 FIRE: 17 13:31:39 -968.303012* 0.0001 FIRE: 18 13:31:39 -968.303012* 0.0001 FIRE: 19 13:31:39 -968.303012* 0.0000 FIRE: 20 13:31:39 -968.303012* 0.0000 Optimization terminated successfully. Current function value: 0.731419 Iterations: 308 Function evaluations: 625 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7314189556850579 Vacancy Formation Energy (unrelaxed): 0.7542380919989 Unrelaxed Cell Volume: 4270.972676017776 Relaxed Cell Volume: 4266.636245700366 Relaxation Volume: 4.336430317410304 Relaxed Cell Vector: [16.21915883137642, 8.193700871896492e-06, 16.219157535855395, 2.5377172091024774e-05, 2.707804442690428e-06, 16.2191587050852] Unrelaxed Cell Vector: [16.224659740924835, 0.0, 16.224659740924835, 0.0, 0.0, 16.224659740924835] Relaxed Cell: [[1.62191588e+01 0.00000000e+00 0.00000000e+00] [8.19370087e-06 1.62191575e+01 0.00000000e+00] [2.53771721e-05 2.70780444e-06 1.62191587e+01]] Unrelaxed Cell: [[16.22465974 0. 0. ] [ 0. 16.22465974 0. ] [ 0. 0. 16.22465974]] Supercell Size: 5 Unrelaxed Cell: [[20.28082468 0. 0. ] [ 0. 20.28082468 0. ] [ 0. 0. 20.28082468]] Unrelaxed Cell Vector: [20.280824676156044, 0.0, 20.280824676156044, 0.0, 0.0, 20.280824676156044] Unrelaxed Cell Energy: -1900.0675114260687 Energy of Unrelaxed Cell With Vacancy: -1900.0675114260687 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:55 -1895.513138* 0.0672 FIRE: 1 13:31:55 -1895.514503* 0.0654 FIRE: 2 13:31:55 -1895.517006* 0.0617 FIRE: 3 13:31:55 -1895.520243* 0.0562 FIRE: 4 13:31:55 -1895.523716* 0.0488 FIRE: 5 13:31:55 -1895.526939* 0.0396 FIRE: 6 13:31:55 -1895.529540* 0.0288 FIRE: 7 13:31:55 -1895.531330* 0.0167 FIRE: 8 13:31:55 -1895.532394* 0.0234 FIRE: 9 13:31:55 -1895.532708* 0.0264 FIRE: 10 13:31:55 -1895.532763* 0.0258 FIRE: 11 13:31:55 -1895.532868* 0.0246 FIRE: 12 13:31:55 -1895.533016* 0.0228 FIRE: 13 13:31:55 -1895.533195* 0.0206 FIRE: 14 13:31:55 -1895.533391* 0.0179 FIRE: 15 13:31:55 -1895.533589* 0.0148 FIRE: 16 13:31:55 -1895.533777* 0.0114 FIRE: 17 13:31:55 -1895.533957* 0.0075 FIRE: 18 13:31:55 -1895.534111* 0.0032 FIRE: 19 13:31:55 -1895.534219* 0.0027 FIRE: 20 13:31:55 -1895.534272* 0.0054 FIRE: 21 13:31:55 -1895.534282* 0.0086 FIRE: 22 13:31:55 -1895.534286* 0.0084 FIRE: 23 13:31:56 -1895.534295* 0.0081 FIRE: 24 13:31:56 -1895.534307* 0.0077 FIRE: 25 13:31:56 -1895.534322* 0.0072 FIRE: 26 13:31:56 -1895.534339* 0.0065 FIRE: 27 13:31:56 -1895.534357* 0.0058 FIRE: 28 13:31:56 -1895.534376* 0.0049 FIRE: 29 13:31:56 -1895.534395* 0.0039 FIRE: 30 13:31:56 -1895.534415* 0.0027 FIRE: 31 13:31:56 -1895.534433* 0.0022 FIRE: 32 13:31:56 -1895.534447* 0.0018 FIRE: 33 13:31:56 -1895.534456* 0.0019 FIRE: 34 13:31:56 -1895.534462* 0.0029 FIRE: 35 13:31:56 -1895.534465* 0.0037 FIRE: 36 13:31:56 -1895.534469* 0.0041 FIRE: 37 13:31:56 -1895.534474* 0.0039 FIRE: 38 13:31:56 -1895.534481* 0.0031 FIRE: 39 13:31:56 -1895.534486* 0.0021 FIRE: 40 13:31:56 -1895.534485* 0.0018 FIRE: 41 13:31:56 -1895.534486* 0.0018 FIRE: 42 13:31:56 -1895.534487* 0.0017 FIRE: 43 13:31:56 -1895.534489* 0.0015 FIRE: 44 13:31:56 -1895.534490* 0.0013 FIRE: 45 13:31:56 -1895.534492* 0.0011 FIRE: 46 13:31:56 -1895.534494* 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731662 Iterations: 542 Function evaluations: 925 Current VFE: 0.7316623232036363 Energy of Supercell: -1900.0675114260687 Unrelaxed Cell Volume: 8341.743507847212 Current Relaxed Cell Volume: 8337.40617461536 Current Relaxation Volume: 4.337333231851517 Current Cell: [[ 2.02773092e+01 0.00000000e+00 0.00000000e+00] [-3.39232364e-08 2.02773092e+01 0.00000000e+00] [ 5.47500426e-08 1.07158849e-07 2.02773086e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:31 -1895.535714* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731662 Iterations: 117 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:34 -1895.535714* 0.0005 FIRE: 1 13:32:34 -1895.535714* 0.0005 FIRE: 2 13:32:34 -1895.535715* 0.0004 FIRE: 3 13:32:34 -1895.535715* 0.0004 FIRE: 4 13:32:34 -1895.535716* 0.0003 FIRE: 5 13:32:34 -1895.535717* 0.0003 FIRE: 6 13:32:34 -1895.535717* 0.0002 FIRE: 7 13:32:34 -1895.535717* 0.0002 FIRE: 8 13:32:34 -1895.535718* 0.0003 FIRE: 9 13:32:34 -1895.535718* 0.0003 FIRE: 10 13:32:34 -1895.535718* 0.0003 FIRE: 11 13:32:34 -1895.535718* 0.0002 FIRE: 12 13:32:34 -1895.535718* 0.0002 FIRE: 13 13:32:34 -1895.535718* 0.0002 FIRE: 14 13:32:34 -1895.535718* 0.0002 FIRE: 15 13:32:34 -1895.535718* 0.0002 FIRE: 16 13:32:34 -1895.535718* 0.0001 FIRE: 17 13:32:34 -1895.535718* 0.0001 FIRE: 18 13:32:34 -1895.535719* 0.0001 FIRE: 19 13:32:34 -1895.535719* 0.0001 FIRE: 20 13:32:34 -1895.535719* 0.0000 Optimization terminated successfully. Current function value: 0.731658 Iterations: 159 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.731657860376572 Vacancy Formation Energy (unrelaxed): 0.7542380919999232 Unrelaxed Cell Volume: 8341.743507847212 Relaxed Cell Volume: 8337.40617461536 Relaxation Volume: 4.337333231851517 Relaxed Cell Vector: [20.277307409591312, -3.478412852349187e-08, 20.27730777182432, 5.483651104672431e-08, 1.0675148783990349e-07, 20.27730781064207] Unrelaxed Cell Vector: [20.280824676156044, 0.0, 20.280824676156044, 0.0, 0.0, 20.280824676156044] Relaxed Cell: [[ 2.02773074e+01 0.00000000e+00 0.00000000e+00] [-3.47841285e-08 2.02773078e+01 0.00000000e+00] [ 5.48365110e-08 1.06751488e-07 2.02773078e+01]] Unrelaxed Cell: [[20.28082468 0. 0. ] [ 0. 20.28082468 0. ] [ 0. 0. 20.28082468]] Supercell Size: 6 Unrelaxed Cell: [[24.33698961 0. 0. ] [ 0. 24.33698961 0. ] [ 0. 0. 24.33698961]] Unrelaxed Cell Vector: [24.336989611387253, 0.0, 24.336989611387253, 0.0, 0.0, 24.336989611387253] Unrelaxed Cell Energy: -3283.3166597441746 Energy of Unrelaxed Cell With Vacancy: -3283.3166597441746 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:37 -3278.762287* 0.0672 FIRE: 1 13:32:37 -3278.763651* 0.0654 FIRE: 2 13:32:37 -3278.766154* 0.0617 FIRE: 3 13:32:37 -3278.769391* 0.0562 FIRE: 4 13:32:37 -3278.772864* 0.0488 FIRE: 5 13:32:37 -3278.776088* 0.0396 FIRE: 6 13:32:37 -3278.778689* 0.0288 FIRE: 7 13:32:37 -3278.780481* 0.0167 FIRE: 8 13:32:37 -3278.781553* 0.0234 FIRE: 9 13:32:37 -3278.781889* 0.0264 FIRE: 10 13:32:37 -3278.781946* 0.0258 FIRE: 11 13:32:37 -3278.782055* 0.0246 FIRE: 12 13:32:37 -3278.782209* 0.0228 FIRE: 13 13:32:37 -3278.782395* 0.0206 FIRE: 14 13:32:37 -3278.782600* 0.0179 FIRE: 15 13:32:37 -3278.782811* 0.0148 FIRE: 16 13:32:37 -3278.783012* 0.0114 FIRE: 17 13:32:37 -3278.783210* 0.0075 FIRE: 18 13:32:37 -3278.783386* 0.0033 FIRE: 19 13:32:37 -3278.783523* 0.0028 FIRE: 20 13:32:37 -3278.783612* 0.0055 FIRE: 21 13:32:37 -3278.783662* 0.0087 FIRE: 22 13:32:37 -3278.783695* 0.0105 FIRE: 23 13:32:37 -3278.783733* 0.0106 FIRE: 24 13:32:37 -3278.783789* 0.0089 FIRE: 25 13:32:37 -3278.783855* 0.0081 FIRE: 26 13:32:37 -3278.783908* 0.0061 FIRE: 27 13:32:37 -3278.783919* 0.0031 FIRE: 28 13:32:37 -3278.783927* 0.0029 FIRE: 29 13:32:37 -3278.783940* 0.0025 FIRE: 30 13:32:37 -3278.783958* 0.0019 FIRE: 31 13:32:37 -3278.783977* 0.0014 FIRE: 32 13:32:37 -3278.783994* 0.0011 FIRE: 33 13:32:37 -3278.784009* 0.0011 FIRE: 34 13:32:37 -3278.784019* 0.0011 FIRE: 35 13:32:37 -3278.784027* 0.0015 FIRE: 36 13:32:37 -3278.784032* 0.0018 FIRE: 37 13:32:37 -3278.784037* 0.0017 FIRE: 38 13:32:37 -3278.784042* 0.0015 FIRE: 39 13:32:38 -3278.784045* 0.0013 FIRE: 40 13:32:38 -3278.784046* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731771 Iterations: 518 Function evaluations: 885 Current VFE: 0.7317709775506955 Energy of Supercell: -3283.3166597441746 Unrelaxed Cell Volume: 14414.532781559967 Current Relaxed Cell Volume: 14410.19458935739 Current Relaxation Volume: 4.338192202576465 Current Cell: [[ 2.43345482e+01 0.00000000e+00 0.00000000e+00] [-5.47461400e-07 2.43345476e+01 0.00000000e+00] [-3.46875388e-07 -2.88922436e-07 2.43345478e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:20 -3278.784754* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731771 Iterations: 116 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:35 -3278.784754* 0.0010 FIRE: 1 13:33:35 -3278.784755* 0.0009 FIRE: 2 13:33:35 -3278.784756* 0.0008 FIRE: 3 13:33:35 -3278.784758* 0.0006 FIRE: 4 13:33:35 -3278.784760* 0.0004 FIRE: 5 13:33:35 -3278.784762* 0.0003 FIRE: 6 13:33:36 -3278.784763* 0.0002 FIRE: 7 13:33:36 -3278.784764* 0.0002 FIRE: 8 13:33:36 -3278.784764* 0.0004 FIRE: 9 13:33:36 -3278.784764* 0.0003 FIRE: 10 13:33:36 -3278.784764* 0.0003 FIRE: 11 13:33:36 -3278.784764* 0.0003 FIRE: 12 13:33:36 -3278.784764* 0.0003 FIRE: 13 13:33:36 -3278.784764* 0.0002 FIRE: 14 13:33:36 -3278.784764* 0.0002 FIRE: 15 13:33:36 -3278.784764* 0.0002 FIRE: 16 13:33:36 -3278.784764* 0.0001 FIRE: 17 13:33:36 -3278.784764* 0.0001 FIRE: 18 13:33:36 -3278.784764* 0.0001 FIRE: 19 13:33:36 -3278.784764* 0.0001 FIRE: 20 13:33:36 -3278.784764* 0.0001 Optimization terminated successfully. Current function value: 0.731760 Iterations: 152 Function evaluations: 393 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7317602552507196 Vacancy Formation Energy (unrelaxed): 0.75423809199674 Unrelaxed Cell Volume: 14414.532781559967 Relaxed Cell Volume: 14410.19458935739 Relaxation Volume: 4.338192202576465 Relaxed Cell Vector: [24.334549164688806, -5.55318665282537e-07, 24.334548744834617, -3.5478784586622685e-07, -2.863751610349541e-07, 24.334549043150876] Unrelaxed Cell Vector: [24.336989611387253, 0.0, 24.336989611387253, 0.0, 0.0, 24.336989611387253] Relaxed Cell: [[ 2.43345492e+01 0.00000000e+00 0.00000000e+00] [-5.55318665e-07 2.43345487e+01 0.00000000e+00] [-3.54787846e-07 -2.86375161e-07 2.43345490e+01]] Unrelaxed Cell: [[24.33698961 0. 0. ] [ 0. 24.33698961 0. ] [ 0. 0. 24.33698961]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7542380919989, 0.7542380919999232, 0.75423809199674] Formation Energy By Size: [0.7314189556850579, 0.731657860376572, 0.7317602552507196] Relaxation Volume By Size: [4.336430317410304, 4.337333231851517, 4.338192202576465] [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: [0.75423809 0.75423809] Fitting Results: (array([ 7.54238092e-01, -1.34214596e-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: [0.73141896 0.73165786] Fitting Results: (array([ 0.73190851, -0.03133176]), 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: [4.33643032 4.33733323] Fitting Results: (array([ 4.33828055, -0.11841501]), 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: [0.75423809 0.75423809] Fitting Results: (array([7.54238092e-01, 9.44467551e-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: [0.73165786 0.73176026] Fitting Results: (array([ 0.73190091, -0.0303809 ]), 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: [4.33733323 4.3381922 ] Fitting Results: (array([ 4.33937211, -0.25485945]), 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: [0.75423809 0.75423809 0.75423809] Fitting Results: (array([7.54238092e-01, 1.40094598e-10]), array([4.03612578e-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: [0.73141896 0.73165786 0.73176026] Fitting Results: (array([ 0.73190517, -0.03108996]), array([3.13625134e-12]), 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: [4.33643032 4.33733323 4.3381922 ] Fitting Results: (array([ 4.33876063, -0.15311255]), array([6.45778829e-08]), 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: [0.75423809 0.75423809 0.75423809] Fitting Results: (array([ 7.54238092e-01, 5.62281406e-09, -1.90340759e-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: [0.73141896 0.73165786 0.73176026] Fitting Results: (array([ 0.73189476, -0.02625693, -0.01677857]), 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: [4.33643032 4.33733323 4.3381922 ] Fitting Results: (array([ 4.34025403, -0.8466271 , 2.4076389 ]), 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: [0.75423809 0.75423809 0.75423809] Fitting Results: (array([ 7.54238092e-01, 3.03390360e-09, -3.67929864e-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: [0.73141896 0.73165786 0.73176026] Fitting Results: (array([ 0.73189655, -0.02853906, -0.03243307]), 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: [4.33643032 4.33733323 4.3381922 ] Fitting Results: (array([ 4.33999718, -0.51915328, 4.65398089]), 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: [0.75423809 0.75423809 0.75423809] Fitting Results: (array([ 7.54238092e-01, 2.18349159e-09, -9.81039324e-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: [0.73141896 0.73165786 0.73176026] Fitting Results: (array([ 0.7318977 , -0.0292887 , -0.08647877]), 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: [4.33643032 4.33733323 4.3381922 ] Fitting Results: (array([ 4.33983171, -0.41158384, 12.4092625 ]), 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: [[0.7542380920009963, 0.7542380919923674], [0.7542380919972014], [0.7542380919853955], [0.7542380919874259], [0.7542380919887336]] Formation Energy Fits By Size: [[0.7319085144791438, 0.7319009075503733], [0.7319051688680801], [0.7318947615549423], [0.731896551459735], [0.7318977046329955]] Relaxation Volume Fits By Size: [[4.338280551920983, 4.339372107418428], [4.338760630052238], [4.3402540264296094], [4.339997184217052], [4.33983170973314]] [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" 0.7542380919923674 "source-unit" "eV" "source-std-uncert-value" 1.0722299975898288e-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" 4.056164935231209 "source-unit" "angstrom" } "host-b" { "source-value" 4.056164935231209 "source-unit" "angstrom" } "host-c" { "source-value" 4.056164935231209 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.800135022852114 "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" 4.056164935231209 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.056164935231209 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.056164935231209 "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" [ "Au" ] } } { "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" 0.7319009075503733 "source-unit" "eV" "source-std-uncert-value" 1.2358842041685015e-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" 4.056164935231209 "source-unit" "angstrom" } "host-b" { "source-value" 4.056164935231209 "source-unit" "angstrom" } "host-c" { "source-value" 4.056164935231209 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.800135022852114 "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" 4.056164935231209 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.056164935231209 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.056164935231209 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.339372107418428 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0021463216697511006 } "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" 4.056164935231209 "source-unit" "angstrom" } "host-b" { "source-value" 4.056164935231209 "source-unit" "angstrom" } "host-c" { "source-value" 4.056164935231209 "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" [ "Au" ] } } ]