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: Al fcc EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 [3.9946082830400003] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.97843313 0. 0. ] [ 0. 15.97843313 0. ] [ 0. 0. 15.97843313]] Unrelaxed Cell Vector: [15.978433132160001, 0.0, 15.978433132160001, 0.0, 0.0, 15.978433132160001] Unrelaxed Cell Energy: -840.925320725 Energy of Unrelaxed Cell With Vacancy: -840.925320725 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:13:28 -836.664101 0.1036 FIRE: 1 22:13:28 -836.665696 0.0995 FIRE: 2 22:13:28 -836.668628 0.0916 FIRE: 3 22:13:28 -836.672425 0.0801 FIRE: 4 22:13:28 -836.676498 0.0657 FIRE: 5 22:13:28 -836.680247 0.0489 FIRE: 6 22:13:28 -836.683189 0.0307 FIRE: 7 22:13:28 -836.685061 0.0180 FIRE: 8 22:13:29 -836.686002 0.0184 FIRE: 9 22:13:29 -836.686000 0.0219 FIRE: 10 22:13:29 -836.686070 0.0215 FIRE: 11 22:13:29 -836.686204 0.0205 FIRE: 12 22:13:29 -836.686393 0.0191 FIRE: 13 22:13:29 -836.686623 0.0173 FIRE: 14 22:13:29 -836.686877 0.0152 FIRE: 15 22:13:29 -836.687139 0.0127 FIRE: 16 22:13:29 -836.687390 0.0099 FIRE: 17 22:13:29 -836.687636 0.0075 FIRE: 18 22:13:29 -836.687851 0.0053 FIRE: 19 22:13:29 -836.688005 0.0043 FIRE: 20 22:13:29 -836.688080 0.0056 FIRE: 21 22:13:29 -836.688087 0.0092 FIRE: 22 22:13:29 -836.688092 0.0091 FIRE: 23 22:13:29 -836.688103 0.0089 FIRE: 24 22:13:29 -836.688118 0.0086 FIRE: 25 22:13:29 -836.688137 0.0082 FIRE: 26 22:13:29 -836.688159 0.0078 FIRE: 27 22:13:29 -836.688183 0.0072 FIRE: 28 22:13:29 -836.688208 0.0066 FIRE: 29 22:13:29 -836.688236 0.0058 FIRE: 30 22:13:29 -836.688265 0.0049 FIRE: 31 22:13:29 -836.688293 0.0038 FIRE: 32 22:13:29 -836.688319 0.0026 FIRE: 33 22:13:29 -836.688340 0.0020 FIRE: 34 22:13:29 -836.688356 0.0025 FIRE: 35 22:13:29 -836.688369 0.0029 FIRE: 36 22:13:29 -836.688382 0.0030 FIRE: 37 22:13:29 -836.688400 0.0029 FIRE: 38 22:13:29 -836.688421 0.0026 FIRE: 39 22:13:29 -836.688442 0.0021 FIRE: 40 22:13:29 -836.688453 0.0011 FIRE: 41 22:13:29 -836.688445 0.0013 FIRE: 42 22:13:29 -836.688446 0.0012 FIRE: 43 22:13:29 -836.688448 0.0012 FIRE: 44 22:13:29 -836.688449 0.0011 FIRE: 45 22:13:29 -836.688452 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951979 Iterations: 351 Function evaluations: 638 Current VFE: 0.95197858808 Energy of Supercell: -840.925320725 Unrelaxed Cell Volume: 4079.4589617 Current Relaxed Cell Volume: 4078.53864837 Current Relaxation Volume: 0.920313327456 Current Cell: [[ 1.59772321e+01 0.00000000e+00 0.00000000e+00] [ 2.77184224e-07 1.59772310e+01 0.00000000e+00] [-3.25925288e-07 -2.08630621e-07 1.59772314e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:13:44 -836.688478 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951979 Iterations: 102 Function evaluations: 254 Step Time Energy fmax FIRE: 0 22:13:50 -836.688478 0.0009 FIRE: 1 22:13:50 -836.688478 0.0009 FIRE: 2 22:13:51 -836.688479 0.0008 FIRE: 3 22:13:51 -836.688480 0.0007 FIRE: 4 22:13:51 -836.688482 0.0006 FIRE: 5 22:13:51 -836.688483 0.0005 FIRE: 6 22:13:51 -836.688485 0.0005 FIRE: 7 22:13:51 -836.688486 0.0005 FIRE: 8 22:13:51 -836.688487 0.0005 FIRE: 9 22:13:51 -836.688488 0.0004 FIRE: 10 22:13:51 -836.688488 0.0003 FIRE: 11 22:13:51 -836.688489 0.0002 FIRE: 12 22:13:51 -836.688489 0.0001 FIRE: 13 22:13:51 -836.688489 0.0001 FIRE: 14 22:13:51 -836.688489 0.0001 FIRE: 15 22:13:51 -836.688489 0.0001 FIRE: 16 22:13:51 -836.688489 0.0001 FIRE: 17 22:13:51 -836.688489 0.0001 FIRE: 18 22:13:51 -836.688489 0.0001 FIRE: 19 22:13:51 -836.688489 0.0001 Optimization terminated successfully. Current function value: 0.951967 Iterations: 167 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.951967002716 Vacancy Formation Energy (unrelaxed): 0.976355683554 Unrelaxed Cell Volume: 4079.4589617 Relaxed Cell Volume: 4078.53864837 Relaxation Volume: 0.920313327456 Relaxed Cell Vector: [15.977239258735136, 2.7070071663636925e-07, 15.977238802789664, -3.3681192001988456e-07, -2.1377996477142708e-07, 15.977238896242673] Unrelaxed Cell Vector: [15.978433132160001, 0.0, 15.978433132160001, 0.0, 0.0, 15.978433132160001] Relaxed Cell: [[ 1.59772393e+01 0.00000000e+00 0.00000000e+00] [ 2.70700717e-07 1.59772388e+01 0.00000000e+00] [-3.36811920e-07 -2.13779965e-07 1.59772389e+01]] Unrelaxed Cell: [[15.97843313 0. 0. ] [ 0. 15.97843313 0. ] [ 0. 0. 15.97843313]] Supercell Size: 5 Unrelaxed Cell: [[19.97304142 0. 0. ] [ 0. 19.97304142 0. ] [ 0. 0. 19.97304142]] Unrelaxed Cell Vector: [19.9730414152, 0.0, 19.9730414152, 0.0, 0.0, 19.9730414152] Unrelaxed Cell Energy: -1642.43226704 Energy of Unrelaxed Cell With Vacancy: -1642.43226704 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:03 -1638.171047 0.1036 FIRE: 1 22:14:03 -1638.172643 0.0995 FIRE: 2 22:14:03 -1638.175574 0.0916 FIRE: 3 22:14:03 -1638.179372 0.0801 FIRE: 4 22:14:03 -1638.183444 0.0657 FIRE: 5 22:14:03 -1638.187193 0.0489 FIRE: 6 22:14:03 -1638.190135 0.0307 FIRE: 7 22:14:03 -1638.192006 0.0180 FIRE: 8 22:14:03 -1638.192945 0.0184 FIRE: 9 22:14:03 -1638.192941 0.0219 FIRE: 10 22:14:03 -1638.193011 0.0215 FIRE: 11 22:14:03 -1638.193145 0.0205 FIRE: 12 22:14:03 -1638.193335 0.0191 FIRE: 13 22:14:03 -1638.193565 0.0173 FIRE: 14 22:14:03 -1638.193821 0.0152 FIRE: 15 22:14:03 -1638.194084 0.0127 FIRE: 16 22:14:03 -1638.194336 0.0099 FIRE: 17 22:14:03 -1638.194583 0.0075 FIRE: 18 22:14:03 -1638.194799 0.0054 FIRE: 19 22:14:03 -1638.194953 0.0043 FIRE: 20 22:14:03 -1638.195027 0.0056 FIRE: 21 22:14:03 -1638.195032 0.0092 FIRE: 22 22:14:04 -1638.195038 0.0091 FIRE: 23 22:14:04 -1638.195048 0.0089 FIRE: 24 22:14:04 -1638.195063 0.0086 FIRE: 25 22:14:04 -1638.195083 0.0083 FIRE: 26 22:14:04 -1638.195105 0.0078 FIRE: 27 22:14:04 -1638.195130 0.0072 FIRE: 28 22:14:04 -1638.195155 0.0066 FIRE: 29 22:14:04 -1638.195184 0.0058 FIRE: 30 22:14:04 -1638.195215 0.0049 FIRE: 31 22:14:04 -1638.195246 0.0039 FIRE: 32 22:14:04 -1638.195275 0.0027 FIRE: 33 22:14:04 -1638.195301 0.0019 FIRE: 34 22:14:04 -1638.195323 0.0024 FIRE: 35 22:14:04 -1638.195343 0.0028 FIRE: 36 22:14:04 -1638.195365 0.0030 FIRE: 37 22:14:04 -1638.195391 0.0029 FIRE: 38 22:14:04 -1638.195422 0.0025 FIRE: 39 22:14:04 -1638.195454 0.0020 FIRE: 40 22:14:04 -1638.195475 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951914 Iterations: 259 Function evaluations: 497 Current VFE: 0.951913963739 Energy of Supercell: -1642.43226704 Unrelaxed Cell Volume: 7967.69328457 Current Relaxed Cell Volume: 7966.77261878 Current Relaxation Volume: 0.920665782976 Current Cell: [[1.99722721e+01 0.00000000e+00 0.00000000e+00] [3.11556839e-07 1.99722719e+01 0.00000000e+00] [6.43101089e-08 7.40134847e-08 1.99722722e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:28 -1638.195489 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951914 Iterations: 99 Function evaluations: 261 Step Time Energy fmax FIRE: 0 22:14:41 -1638.195489 0.0009 FIRE: 1 22:14:41 -1638.195489 0.0009 FIRE: 2 22:14:41 -1638.195491 0.0008 FIRE: 3 22:14:41 -1638.195492 0.0007 FIRE: 4 22:14:41 -1638.195494 0.0005 FIRE: 5 22:14:41 -1638.195496 0.0004 FIRE: 6 22:14:41 -1638.195498 0.0004 FIRE: 7 22:14:41 -1638.195499 0.0004 FIRE: 8 22:14:41 -1638.195501 0.0004 FIRE: 9 22:14:41 -1638.195502 0.0004 FIRE: 10 22:14:41 -1638.195504 0.0005 FIRE: 11 22:14:41 -1638.195506 0.0005 FIRE: 12 22:14:41 -1638.195507 0.0005 FIRE: 13 22:14:41 -1638.195509 0.0004 FIRE: 14 22:14:41 -1638.195510 0.0002 FIRE: 15 22:14:41 -1638.195510 0.0002 FIRE: 16 22:14:41 -1638.195510 0.0002 FIRE: 17 22:14:41 -1638.195510 0.0002 FIRE: 18 22:14:41 -1638.195510 0.0002 FIRE: 19 22:14:42 -1638.195511 0.0002 Optimization terminated successfully. Current function value: 0.951892 Iterations: 170 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9518918143 Vacancy Formation Energy (unrelaxed): 0.976355683554 Unrelaxed Cell Volume: 7967.69328457 Relaxed Cell Volume: 7966.77261878 Relaxation Volume: 0.920665782976 Relaxed Cell Vector: [19.972274919411326, 3.2141433038504466e-07, 19.972275081426176, 6.274974556648017e-08, 7.494849429469137e-08, 19.972275344507672] Unrelaxed Cell Vector: [19.9730414152, 0.0, 19.9730414152, 0.0, 0.0, 19.9730414152] Relaxed Cell: [[1.99722749e+01 0.00000000e+00 0.00000000e+00] [3.21414330e-07 1.99722751e+01 0.00000000e+00] [6.27497456e-08 7.49484943e-08 1.99722753e+01]] Unrelaxed Cell: [[19.97304142 0. 0. ] [ 0. 19.97304142 0. ] [ 0. 0. 19.97304142]] Supercell Size: 6 Unrelaxed Cell: [[23.9676497 0. 0. ] [ 0. 23.9676497 0. ] [ 0. 0. 23.9676497]] Unrelaxed Cell Vector: [23.967649698240002, 0.0, 23.967649698240002, 0.0, 0.0, 23.967649698240002] Unrelaxed Cell Energy: -2838.12295745 Energy of Unrelaxed Cell With Vacancy: -2838.12295745 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:57 -2833.861737 0.1036 FIRE: 1 22:14:57 -2833.863333 0.0995 FIRE: 2 22:14:58 -2833.866265 0.0916 FIRE: 3 22:14:58 -2833.870062 0.0801 FIRE: 4 22:14:58 -2833.874134 0.0657 FIRE: 5 22:14:58 -2833.877884 0.0489 FIRE: 6 22:14:58 -2833.880825 0.0307 FIRE: 7 22:14:58 -2833.882697 0.0180 FIRE: 8 22:14:58 -2833.883636 0.0184 FIRE: 9 22:14:58 -2833.883632 0.0219 FIRE: 10 22:14:58 -2833.883701 0.0215 FIRE: 11 22:14:58 -2833.883836 0.0205 FIRE: 12 22:14:58 -2833.884025 0.0191 FIRE: 13 22:14:58 -2833.884256 0.0173 FIRE: 14 22:14:58 -2833.884511 0.0152 FIRE: 15 22:14:58 -2833.884774 0.0127 FIRE: 16 22:14:58 -2833.885026 0.0099 FIRE: 17 22:14:58 -2833.885273 0.0075 FIRE: 18 22:14:58 -2833.885489 0.0054 FIRE: 19 22:14:59 -2833.885643 0.0043 FIRE: 20 22:14:59 -2833.885717 0.0056 FIRE: 21 22:14:59 -2833.885723 0.0092 FIRE: 22 22:14:59 -2833.885728 0.0091 FIRE: 23 22:14:59 -2833.885739 0.0089 FIRE: 24 22:14:59 -2833.885754 0.0086 FIRE: 25 22:14:59 -2833.885773 0.0083 FIRE: 26 22:14:59 -2833.885796 0.0078 FIRE: 27 22:14:59 -2833.885820 0.0072 FIRE: 28 22:14:59 -2833.885846 0.0066 FIRE: 29 22:14:59 -2833.885875 0.0058 FIRE: 30 22:14:59 -2833.885906 0.0049 FIRE: 31 22:14:59 -2833.885937 0.0039 FIRE: 32 22:14:59 -2833.885966 0.0027 FIRE: 33 22:14:59 -2833.885992 0.0019 FIRE: 34 22:15:00 -2833.886014 0.0024 FIRE: 35 22:15:00 -2833.886033 0.0028 FIRE: 36 22:15:00 -2833.886055 0.0030 FIRE: 37 22:15:00 -2833.886081 0.0029 FIRE: 38 22:15:00 -2833.886113 0.0025 FIRE: 39 22:15:00 -2833.886146 0.0020 FIRE: 40 22:15:00 -2833.886170 0.0010 FIRE: 41 22:15:00 -2833.886178 0.0011 FIRE: 42 22:15:00 -2833.886178 0.0010 FIRE: 43 22:15:00 -2833.886180 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951905 Iterations: 267 Function evaluations: 505 Current VFE: 0.951905309748 Energy of Supercell: -2838.12295745 Unrelaxed Cell Volume: 13768.1739957 Current Relaxed Cell Volume: 13767.2566647 Current Relaxation Volume: 0.917331024919 Current Cell: [[ 2.39671174e+01 0.00000000e+00 0.00000000e+00] [ 2.12030947e-07 2.39671175e+01 0.00000000e+00] [-1.83083966e-07 4.10974107e-07 2.39671174e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:33 -2833.886188 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951905 Iterations: 110 Function evaluations: 267 Step Time Energy fmax FIRE: 0 22:15:50 -2833.886188 0.0010 FIRE: 1 22:15:50 -2833.886189 0.0009 FIRE: 2 22:15:50 -2833.886190 0.0008 FIRE: 3 22:15:50 -2833.886193 0.0006 FIRE: 4 22:15:50 -2833.886195 0.0005 FIRE: 5 22:15:50 -2833.886197 0.0004 FIRE: 6 22:15:50 -2833.886200 0.0004 FIRE: 7 22:15:50 -2833.886201 0.0004 FIRE: 8 22:15:50 -2833.886203 0.0004 FIRE: 9 22:15:50 -2833.886205 0.0004 FIRE: 10 22:15:50 -2833.886208 0.0005 FIRE: 11 22:15:51 -2833.886210 0.0004 FIRE: 12 22:15:51 -2833.886212 0.0002 FIRE: 13 22:15:51 -2833.886214 0.0004 FIRE: 14 22:15:51 -2833.886214 0.0005 FIRE: 15 22:15:51 -2833.886214 0.0005 FIRE: 16 22:15:51 -2833.886214 0.0005 FIRE: 17 22:15:51 -2833.886215 0.0004 FIRE: 18 22:15:51 -2833.886215 0.0003 FIRE: 19 22:15:51 -2833.886215 0.0003 Optimization terminated successfully. Current function value: 0.951877 Iterations: 166 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.951877296747 Vacancy Formation Energy (unrelaxed): 0.976355683553 Unrelaxed Cell Volume: 13768.1739957 Relaxed Cell Volume: 13767.2566647 Relaxation Volume: 0.917331024919 Relaxed Cell Vector: [23.967119064513774, 2.1263694213733364e-07, 23.967118641520074, -1.883248387015664e-07, 4.0527688656171537e-07, 23.96711910264191] Unrelaxed Cell Vector: [23.967649698240002, 0.0, 23.967649698240002, 0.0, 0.0, 23.967649698240002] Relaxed Cell: [[ 2.39671191e+01 0.00000000e+00 0.00000000e+00] [ 2.12636942e-07 2.39671186e+01 0.00000000e+00] [-1.88324839e-07 4.05276887e-07 2.39671191e+01]] Unrelaxed Cell: [[23.9676497 0. 0. ] [ 0. 23.9676497 0. ] [ 0. 0. 23.9676497]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9763556835536065, 0.9763556835539475, 0.9763556835528107] Formation Energy By Size: [0.9519670027159464, 0.9518918143003248, 0.9518772967467157] Relaxation Volume By Size: [0.920313327455915, 0.9206657829763571, 0.9173310249188944] [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: [0.97635568 0.97635568] Fitting Results: (array([ 9.76355684e-01, -4.47244740e-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: [0.951967 0.95189181] Fitting Results: (array([0.95181293, 0.00986078]), 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: [0.92031333 0.92066578] Fitting Results: (array([ 0.92103557, -0.04622367]), 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: [0.97635568 0.97635568] Fitting Results: (array([9.76355684e-01, 3.37323150e-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: [0.95189181 0.9518773 ] Fitting Results: (array([0.95185736, 0.00430741]), 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: [0.92066578 0.91733102] Fitting Results: (array([0.91275031, 0.98943371]), 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: [0.97635568 0.97635568 0.97635568] Fitting Results: (array([9.76355684e-01, 5.24530380e-11]), array([5.06177713e-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: [0.951967 0.95189181 0.9518773 ] Fitting Results: (array([0.95183247, 0.00844857]), array([1.06975746e-10]), 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: [0.92031333 0.92066578 0.91733102] Fitting Results: (array([0.91739162, 0.21714186]), array([3.72052602e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.97635568 0.97635568 0.97635568] Fitting Results: (array([ 9.76355684e-01, 1.99407730e-09, -6.74063731e-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: [0.951967 0.95189181 0.9518773 ] Fitting Results: (array([ 0.95189325, -0.01977789, 0.09799234]), 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: [0.92031333 0.92066578 0.91733102] Fitting Results: (array([ 0.90605626, 5.48114151, -18.27475753]), 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: [0.97635568 0.97635568 0.97635568] Fitting Results: (array([ 9.76355684e-01, 1.07725283e-09, -1.30296936e-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: [0.951967 0.95189181 0.9518773 ] Fitting Results: (array([ 0.9518828 , -0.00644951, 0.18941979]), 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: [0.92031333 0.92066578 0.91733102] Fitting Results: (array([ 0.90800578, 2.99550935, -35.32521938]), 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: [0.97635568 0.97635568 0.97635568] Fitting Results: (array([ 9.76355684e-01, 7.76091957e-10, -3.47420611e-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: [0.951967 0.95189181 0.9518773 ] Fitting Results: (array([ 0.95187606, -0.00207137, 0.50506437]), 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: [0.92031333 0.92066578 0.91733102] Fitting Results: (array([ 0.90926178, 2.17902249, -94.19031368]), 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([0.9763556835543047, 0.976355683551249]) list([0.9763556835529609]) list([0.9763556835487806]) list([0.9763556835494995]) list([0.976355683549962])] Formation Energy Fits By Size: [list([0.9518129280937704, 0.9518573550521982]) list([0.9518324675594496]) list([0.9518932496808612]) list([0.9518827960499407]) list([0.9518760611399564])] Relaxation Volume Fits By Size: [list([0.9210355723748532, 0.9127503133015006]) list([0.9173916241723076]) list([0.9060562629243548]) list([0.908005778342491]) list([0.9092617831653517])] [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" 0.976355683551249 "source-unit" "eV" "source-std-uncert-value" 2.80130016108161e-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" 3.9946082830400003 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946082830400003 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946082830400003 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.2848645340827627 "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" 3.9946082830400003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9946082830400003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9946082830400003 "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" [ "Al" ] } } { "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" 0.9518573550521982 "source-unit" "eV" "source-std-uncert-value" 4.553188581758504e-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" 3.9946082830400003 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946082830400003 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946082830400003 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.2848645340827627 "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" 3.9946082830400003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9946082830400003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9946082830400003 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.9127503133015006 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007205175021407363 } "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" 3.9946082830400003 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946082830400003 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946082830400003 "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" [ "Al" ] } } ]