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_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 [4.05616496503] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.22465986 0. 0. ] [ 0. 16.22465986 0. ] [ 0. 0. 16.22465986]] Unrelaxed Cell Vector: [16.22465986012, 0.0, 16.22465986012, 0.0, 0.0, 16.22465986012] Unrelaxed Cell Energy: -972.83456585 Energy of Unrelaxed Cell With Vacancy: -972.83456585 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:10 -968.280193 0.0672 FIRE: 1 22:15:10 -968.281557 0.0654 FIRE: 2 22:15:10 -968.284060 0.0617 FIRE: 3 22:15:10 -968.287297 0.0562 FIRE: 4 22:15:10 -968.290767 0.0488 FIRE: 5 22:15:10 -968.293984 0.0396 FIRE: 6 22:15:10 -968.296565 0.0288 FIRE: 7 22:15:10 -968.298311 0.0166 FIRE: 8 22:15:10 -968.299277 0.0236 FIRE: 9 22:15:10 -968.299404 0.0265 FIRE: 10 22:15:10 -968.299452 0.0259 FIRE: 11 22:15:11 -968.299543 0.0247 FIRE: 12 22:15:11 -968.299669 0.0230 FIRE: 13 22:15:11 -968.299820 0.0208 FIRE: 14 22:15:11 -968.299984 0.0182 FIRE: 15 22:15:11 -968.300147 0.0151 FIRE: 16 22:15:11 -968.300297 0.0118 FIRE: 17 22:15:11 -968.300433 0.0079 FIRE: 18 22:15:11 -968.300536 0.0036 FIRE: 19 22:15:11 -968.300586 0.0027 FIRE: 20 22:15:11 -968.300576 0.0052 FIRE: 21 22:15:11 -968.300577 0.0051 FIRE: 22 22:15:11 -968.300580 0.0049 FIRE: 23 22:15:11 -968.300584 0.0047 FIRE: 24 22:15:11 -968.300589 0.0044 FIRE: 25 22:15:11 -968.300595 0.0040 FIRE: 26 22:15:11 -968.300602 0.0036 FIRE: 27 22:15:11 -968.300608 0.0031 FIRE: 28 22:15:11 -968.300615 0.0025 FIRE: 29 22:15:11 -968.300621 0.0018 FIRE: 30 22:15:11 -968.300627 0.0011 FIRE: 31 22:15:11 -968.300630 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731444 Iterations: 410 Function evaluations: 737 Current VFE: 0.731443619489 Energy of Supercell: -972.83456585 Unrelaxed Cell Volume: 4270.97277015 Current Relaxed Cell Volume: 4266.65405129 Current Relaxation Volume: 4.31871885933 Current Cell: [[1.62191887e+01 0.00000000e+00 0.00000000e+00] [4.31832860e-05 1.62191894e+01 0.00000000e+00] [5.29029970e-05 2.85988276e-05 1.62191899e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:27 -968.302987 0.0035 FIRE: 1 22:15:27 -968.302989 0.0034 FIRE: 2 22:15:27 -968.302992 0.0030 FIRE: 3 22:15:27 -968.302996 0.0025 FIRE: 4 22:15:27 -968.303000 0.0020 FIRE: 5 22:15:27 -968.303004 0.0013 FIRE: 6 22:15:27 -968.303007 0.0006 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731424 Iterations: 285 Function evaluations: 546 Current VFE: 0.73142425272 Energy of Supercell: -972.83456585 Unrelaxed Cell Volume: 4270.97277015 Current Relaxed Cell Volume: 4266.63621688 Current Relaxation Volume: 4.33655327176 Current Cell: [[1.62191661e+01 0.00000000e+00 0.00000000e+00] [1.59441873e-05 1.62191674e+01 0.00000000e+00] [1.07411742e-05 4.81875519e-05 1.62191667e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:39 -968.303007 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731424 Iterations: 398 Function evaluations: 690 Step Time Energy fmax FIRE: 0 22:15:54 -968.303007 0.0006 FIRE: 1 22:15:54 -968.303007 0.0006 FIRE: 2 22:15:54 -968.303007 0.0006 FIRE: 3 22:15:54 -968.303008 0.0005 FIRE: 4 22:15:55 -968.303009 0.0005 FIRE: 5 22:15:55 -968.303009 0.0004 FIRE: 6 22:15:55 -968.303010 0.0004 FIRE: 7 22:15:55 -968.303011 0.0003 FIRE: 8 22:15:55 -968.303011 0.0002 FIRE: 9 22:15:55 -968.303012 0.0001 FIRE: 10 22:15:55 -968.303012 0.0001 FIRE: 11 22:15:55 -968.303012 0.0001 FIRE: 12 22:15:55 -968.303012 0.0001 FIRE: 13 22:15:55 -968.303012 0.0001 FIRE: 14 22:15:55 -968.303012 0.0001 FIRE: 15 22:15:55 -968.303012 0.0001 FIRE: 16 22:15:55 -968.303012 0.0001 FIRE: 17 22:15:55 -968.303012 0.0001 FIRE: 18 22:15:55 -968.303012 0.0001 FIRE: 19 22:15:55 -968.303012 0.0000 Optimization terminated successfully. Current function value: 0.731419 Iterations: 315 Function evaluations: 630 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.731418954302 Vacancy Formation Energy (unrelaxed): 0.75423817848 Unrelaxed Cell Volume: 4270.97277015 Relaxed Cell Volume: 4266.63621688 Relaxation Volume: 4.33655327176 Relaxed Cell Vector: [16.219158353523433, 4.322209118386384e-07, 16.219158408863265, 1.1678552595746885e-05, 1.753346351174866e-07, 16.219158074676344] Unrelaxed Cell Vector: [16.22465986012, 0.0, 16.22465986012, 0.0, 0.0, 16.22465986012] Relaxed Cell: [[1.62191584e+01 0.00000000e+00 0.00000000e+00] [4.32220912e-07 1.62191584e+01 0.00000000e+00] [1.16785526e-05 1.75334635e-07 1.62191581e+01]] Unrelaxed Cell: [[16.22465986 0. 0. ] [ 0. 16.22465986 0. ] [ 0. 0. 16.22465986]] Supercell Size: 5 Unrelaxed Cell: [[20.28082483 0. 0. ] [ 0. 20.28082483 0. ] [ 0. 0. 20.28082483]] Unrelaxed Cell Vector: [20.28082482515, 0.0, 20.28082482515, 0.0, 0.0, 20.28082482515] Unrelaxed Cell Energy: -1900.06751143 Energy of Unrelaxed Cell With Vacancy: -1900.06751143 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:10 -1895.513138 0.0672 FIRE: 1 22:16:10 -1895.514503 0.0654 FIRE: 2 22:16:10 -1895.517006 0.0617 FIRE: 3 22:16:10 -1895.520243 0.0562 FIRE: 4 22:16:10 -1895.523716 0.0488 FIRE: 5 22:16:10 -1895.526939 0.0396 FIRE: 6 22:16:10 -1895.529540 0.0288 FIRE: 7 22:16:10 -1895.531330 0.0167 FIRE: 8 22:16:10 -1895.532394 0.0234 FIRE: 9 22:16:10 -1895.532708 0.0264 FIRE: 10 22:16:10 -1895.532763 0.0258 FIRE: 11 22:16:10 -1895.532868 0.0246 FIRE: 12 22:16:10 -1895.533016 0.0228 FIRE: 13 22:16:10 -1895.533195 0.0206 FIRE: 14 22:16:10 -1895.533391 0.0179 FIRE: 15 22:16:10 -1895.533589 0.0148 FIRE: 16 22:16:10 -1895.533777 0.0114 FIRE: 17 22:16:10 -1895.533957 0.0075 FIRE: 18 22:16:10 -1895.534111 0.0032 FIRE: 19 22:16:10 -1895.534219 0.0027 FIRE: 20 22:16:10 -1895.534272 0.0054 FIRE: 21 22:16:10 -1895.534282 0.0086 FIRE: 22 22:16:10 -1895.534286 0.0084 FIRE: 23 22:16:10 -1895.534295 0.0081 FIRE: 24 22:16:10 -1895.534307 0.0077 FIRE: 25 22:16:10 -1895.534321 0.0072 FIRE: 26 22:16:10 -1895.534339 0.0065 FIRE: 27 22:16:10 -1895.534357 0.0058 FIRE: 28 22:16:10 -1895.534375 0.0049 FIRE: 29 22:16:10 -1895.534395 0.0039 FIRE: 30 22:16:10 -1895.534415 0.0027 FIRE: 31 22:16:10 -1895.534433 0.0022 FIRE: 32 22:16:10 -1895.534447 0.0018 FIRE: 33 22:16:10 -1895.534456 0.0019 FIRE: 34 22:16:10 -1895.534462 0.0029 FIRE: 35 22:16:10 -1895.534465 0.0037 FIRE: 36 22:16:10 -1895.534469 0.0041 FIRE: 37 22:16:11 -1895.534474 0.0039 FIRE: 38 22:16:11 -1895.534481 0.0031 FIRE: 39 22:16:11 -1895.534486 0.0021 FIRE: 40 22:16:11 -1895.534485 0.0018 FIRE: 41 22:16:11 -1895.534486 0.0018 FIRE: 42 22:16:11 -1895.534487 0.0017 FIRE: 43 22:16:11 -1895.534489 0.0015 FIRE: 44 22:16:11 -1895.534490 0.0013 FIRE: 45 22:16:11 -1895.534492 0.0011 FIRE: 46 22:16:11 -1895.534494 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731662 Iterations: 424 Function evaluations: 755 Current VFE: 0.731662341725 Energy of Supercell: -1900.06751143 Unrelaxed Cell Volume: 8341.7436917 Current Relaxed Cell Volume: 8337.40607543 Current Relaxation Volume: 4.33761626463 Current Cell: [[2.02773090e+01 0.00000000e+00 0.00000000e+00] [4.23393541e-05 2.02773102e+01 0.00000000e+00] [4.93596549e-05 4.47302232e-05 2.02773077e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:43 -1895.535714 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731662 Iterations: 242 Function evaluations: 469 Step Time Energy fmax FIRE: 0 22:17:04 -1895.535714 0.0005 FIRE: 1 22:17:05 -1895.535714 0.0005 FIRE: 2 22:17:05 -1895.535715 0.0004 FIRE: 3 22:17:05 -1895.535715 0.0004 FIRE: 4 22:17:05 -1895.535716 0.0003 FIRE: 5 22:17:05 -1895.535717 0.0003 FIRE: 6 22:17:05 -1895.535717 0.0002 FIRE: 7 22:17:05 -1895.535717 0.0002 FIRE: 8 22:17:05 -1895.535718 0.0003 FIRE: 9 22:17:05 -1895.535718 0.0003 FIRE: 10 22:17:05 -1895.535718 0.0003 FIRE: 11 22:17:05 -1895.535718 0.0002 FIRE: 12 22:17:05 -1895.535718 0.0002 FIRE: 13 22:17:05 -1895.535718 0.0002 FIRE: 14 22:17:05 -1895.535718 0.0002 FIRE: 15 22:17:05 -1895.535718 0.0002 FIRE: 16 22:17:05 -1895.535718 0.0001 FIRE: 17 22:17:05 -1895.535718 0.0001 FIRE: 18 22:17:05 -1895.535719 0.0001 FIRE: 19 22:17:05 -1895.535719 0.0001 Optimization terminated successfully. Current function value: 0.731658 Iterations: 273 Function evaluations: 567 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.731657860395 Vacancy Formation Energy (unrelaxed): 0.754238178479 Unrelaxed Cell Volume: 8341.7436917 Relaxed Cell Volume: 8337.40607543 Relaxation Volume: 4.33761626463 Relaxed Cell Vector: [20.277308011461372, 1.4692766923023173e-06, 20.277307135326872, 2.5901040010434515e-07, -1.7995973500855518e-06, 20.277308091739236] Unrelaxed Cell Vector: [20.28082482515, 0.0, 20.28082482515, 0.0, 0.0, 20.28082482515] Relaxed Cell: [[ 2.02773080e+01 0.00000000e+00 0.00000000e+00] [ 1.46927669e-06 2.02773071e+01 0.00000000e+00] [ 2.59010400e-07 -1.79959735e-06 2.02773081e+01]] Unrelaxed Cell: [[20.28082483 0. 0. ] [ 0. 20.28082483 0. ] [ 0. 0. 20.28082483]] Supercell Size: 6 Unrelaxed Cell: [[24.33698979 0. 0. ] [ 0. 24.33698979 0. ] [ 0. 0. 24.33698979]] Unrelaxed Cell Vector: [24.33698979018, 0.0, 24.33698979018, 0.0, 0.0, 24.33698979018] Unrelaxed Cell Energy: -3283.31665974 Energy of Unrelaxed Cell With Vacancy: -3283.31665974 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:30 -3278.762287 0.0672 FIRE: 1 22:17:30 -3278.763651 0.0654 FIRE: 2 22:17:30 -3278.766154 0.0617 FIRE: 3 22:17:30 -3278.769391 0.0562 FIRE: 4 22:17:31 -3278.772864 0.0488 FIRE: 5 22:17:31 -3278.776088 0.0396 FIRE: 6 22:17:31 -3278.778689 0.0288 FIRE: 7 22:17:31 -3278.780481 0.0167 FIRE: 8 22:17:31 -3278.781553 0.0234 FIRE: 9 22:17:31 -3278.781889 0.0264 FIRE: 10 22:17:31 -3278.781946 0.0258 FIRE: 11 22:17:31 -3278.782055 0.0246 FIRE: 12 22:17:31 -3278.782209 0.0228 FIRE: 13 22:17:31 -3278.782395 0.0206 FIRE: 14 22:17:31 -3278.782600 0.0179 FIRE: 15 22:17:31 -3278.782811 0.0148 FIRE: 16 22:17:31 -3278.783012 0.0114 FIRE: 17 22:17:31 -3278.783210 0.0075 FIRE: 18 22:17:31 -3278.783386 0.0033 FIRE: 19 22:17:31 -3278.783523 0.0028 FIRE: 20 22:17:31 -3278.783612 0.0055 FIRE: 21 22:17:31 -3278.783662 0.0087 FIRE: 22 22:17:31 -3278.783695 0.0105 FIRE: 23 22:17:31 -3278.783733 0.0106 FIRE: 24 22:17:31 -3278.783789 0.0089 FIRE: 25 22:17:31 -3278.783855 0.0081 FIRE: 26 22:17:31 -3278.783908 0.0061 FIRE: 27 22:17:32 -3278.783919 0.0031 FIRE: 28 22:17:32 -3278.783926 0.0029 FIRE: 29 22:17:32 -3278.783940 0.0025 FIRE: 30 22:17:32 -3278.783958 0.0019 FIRE: 31 22:17:32 -3278.783977 0.0014 FIRE: 32 22:17:32 -3278.783994 0.0011 FIRE: 33 22:17:32 -3278.784009 0.0011 FIRE: 34 22:17:32 -3278.784019 0.0011 FIRE: 35 22:17:32 -3278.784027 0.0015 FIRE: 36 22:17:32 -3278.784032 0.0018 FIRE: 37 22:17:32 -3278.784037 0.0017 FIRE: 38 22:17:32 -3278.784042 0.0015 FIRE: 39 22:17:32 -3278.784045 0.0013 FIRE: 40 22:17:32 -3278.784046 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731771 Iterations: 413 Function evaluations: 724 Current VFE: 0.731770994355 Energy of Supercell: -3283.31665974 Unrelaxed Cell Volume: 14414.5330993 Current Relaxed Cell Volume: 14410.1950027 Current Relaxation Volume: 4.33809660084 Current Cell: [[2.43345455e+01 0.00000000e+00 0.00000000e+00] [3.27367617e-05 2.43345492e+01 0.00000000e+00] [2.91855985e-05 5.28820659e-05 2.43345496e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:24 -3278.784754 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731771 Iterations: 255 Function evaluations: 485 Step Time Energy fmax FIRE: 0 22:18:56 -3278.784754 0.0010 FIRE: 1 22:18:56 -3278.784755 0.0009 FIRE: 2 22:18:56 -3278.784756 0.0008 FIRE: 3 22:18:56 -3278.784758 0.0006 FIRE: 4 22:18:56 -3278.784760 0.0004 FIRE: 5 22:18:56 -3278.784762 0.0003 FIRE: 6 22:18:56 -3278.784763 0.0002 FIRE: 7 22:18:56 -3278.784764 0.0002 FIRE: 8 22:18:56 -3278.784764 0.0004 FIRE: 9 22:18:56 -3278.784764 0.0003 FIRE: 10 22:18:56 -3278.784764 0.0003 FIRE: 11 22:18:56 -3278.784764 0.0003 FIRE: 12 22:18:56 -3278.784764 0.0003 FIRE: 13 22:18:56 -3278.784764 0.0002 FIRE: 14 22:18:57 -3278.784764 0.0002 FIRE: 15 22:18:57 -3278.784764 0.0002 FIRE: 16 22:18:57 -3278.784764 0.0001 FIRE: 17 22:18:57 -3278.784764 0.0001 FIRE: 18 22:18:57 -3278.784764 0.0001 FIRE: 19 22:18:57 -3278.784764 0.0001 Optimization terminated successfully. Current function value: 0.731760 Iterations: 349 Function evaluations: 685 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.731760255263 Vacancy Formation Energy (unrelaxed): 0.754238178476 Unrelaxed Cell Volume: 14414.5330993 Relaxed Cell Volume: 14410.1950027 Relaxation Volume: 4.33809660084 Relaxed Cell Vector: [24.334549443379405, -3.4733716662139457e-07, 24.334549235802015, -4.03874122514642e-07, 5.299724560825307e-07, 24.334548762020546] Unrelaxed Cell Vector: [24.33698979018, 0.0, 24.33698979018, 0.0, 0.0, 24.33698979018] Relaxed Cell: [[ 2.43345494e+01 0.00000000e+00 0.00000000e+00] [-3.47337167e-07 2.43345492e+01 0.00000000e+00] [-4.03874123e-07 5.29972456e-07 2.43345488e+01]] Unrelaxed Cell: [[24.33698979 0. 0. ] [ 0. 24.33698979 0. ] [ 0. 0. 24.33698979]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7542381784800227, 0.7542381784794543, 0.7542381784764984] Formation Energy By Size: [0.7314189543017164, 0.7316578603945345, 0.7317602552629978] Relaxation Volume By Size: [4.336553271760749, 4.337616264629105, 4.3380966008444375] [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: [0.75423818 0.75423818] Fitting Results: (array([7.54238178e-01, 7.45407797e-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: [0.73141895 0.73165786] Fitting Results: (array([ 0.73190852, -0.03133195]), 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: [4.33655327 4.33761626] Fitting Results: (array([ 4.33873154, -0.1394089 ]), 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: [0.75423818 0.75423818] Fitting Results: (array([7.54238178e-01, 8.77012239e-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: [4.33761626 4.3380966 ] Fitting Results: (array([ 4.3387564 , -0.14251734]), 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: [0.75423818 0.75423818 0.75423818] Fitting Results: (array([7.54238178e-01, 2.78618945e-10]), array([2.23365253e-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: [0.73141895 0.73165786 0.73176026] Fitting Results: (array([ 0.73190517, -0.0310901 ]), array([3.1374749e-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: [4.33655327 4.33761626 4.3380966 ] Fitting Results: (array([ 4.33874247, -0.14019937]), array([3.35163341e-11]), 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: [0.75423818 0.75423818 0.75423818] Fitting Results: (array([ 7.54238178e-01, 4.35731634e-09, -1.41598045e-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: [0.73141895 0.73165786 0.73176026] Fitting Results: (array([ 0.73189476, -0.02625613, -0.01678184]), 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: [4.33655327 4.33761626 4.3380966 ] Fitting Results: (array([ 4.33877649, -0.15599882, 0.05485014]), 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: [0.75423818 0.75423818 0.75423818] Fitting Results: (array([ 7.54238178e-01, 2.43137750e-09, -2.73709897e-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: [0.73141895 0.73165786 0.73176026] Fitting Results: (array([ 0.73189655, -0.0285387 , -0.0324394 ]), 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: [4.33655327 4.33761626 4.3380966 ] Fitting Results: (array([ 4.33877064, -0.1485384 , 0.10602565]), 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: [0.75423818 0.75423818 0.75423818] Fitting Results: (array([ 7.54238178e-01, 1.79874013e-09, -7.29813474e-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: [0.73141895 0.73165786 0.73176026] Fitting Results: (array([ 0.7318977 , -0.02928849, -0.08649564]), 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: [4.33655327 4.33761626 4.3380966 ] Fitting Results: (array([ 4.33876687, -0.14608779, 0.28270424]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.7542381784788577, 0.7542381784724382]) list([0.7542381784760341]) list([0.7542381784672517]) list([0.7542381784687623]) list([0.754238178469735])] Formation Energy Fits By Size: [list([0.7319085159673268, 0.7319009075548432]) list([0.7319051697037099]) list([0.7318947603606506]) list([0.7318965506145599]) list([0.7318977040127441])] Relaxation Volume Fits By Size: [list([4.3387315358352465, 4.338756403338027]) list([4.338742472836885]) list([4.338776494962789]) list([4.3387706436575195]) list([4.338766873865511])] [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" 0.7542381784724382 "source-unit" "eV" "source-std-uncert-value" 1.0739091521828756e-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" 4.05616496503 "source-unit" "angstrom" } "host-b" { "source-value" 4.05616496503 "source-unit" "angstrom" } "host-c" { "source-value" 4.05616496503 "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" 3.8001350228521025 "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" 4.05616496503 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05616496503 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05616496503 "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" 0.7319009075548432 "source-unit" "eV" "source-std-uncert-value" 1.2374008370583295e-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" 4.05616496503 "source-unit" "angstrom" } "host-b" { "source-value" 4.05616496503 "source-unit" "angstrom" } "host-c" { "source-value" 4.05616496503 "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" 3.8001350228521025 "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" 4.05616496503 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05616496503 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05616496503 "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" 4.338756403338027 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0018328704613453472 } "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" 4.05616496503 "source-unit" "angstrom" } "host-b" { "source-value" 4.05616496503 "source-unit" "angstrom" } "host-c" { "source-value" 4.05616496503 "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" ] } } ]