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 EAM_NN_Johnson_1988_Cu__MO_887933271505_003 [3.61472986638546] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45891947 0. 0. ] [ 0. 14.45891947 0. ] [ 0. 0. 14.45891947]] Unrelaxed Cell Vector: [14.45891946554184, 0.0, 14.45891946554184, 0.0, 0.0, 14.45891946554184] Unrelaxed Cell Energy: -906.239999999787 Energy of Unrelaxed Cell With Vacancy: -906.239999999787 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:06 -901.358690* 0.0450 FIRE: 1 19:09:06 -901.359044* 0.0420 FIRE: 2 19:09:06 -901.359672* 0.0362 FIRE: 3 19:09:06 -901.360434* 0.0280 FIRE: 4 19:09:06 -901.361179* 0.0182 FIRE: 5 19:09:06 -901.361782* 0.0130 FIRE: 6 19:09:06 -901.362186* 0.0106 FIRE: 7 19:09:06 -901.362412* 0.0105 FIRE: 8 19:09:06 -901.362522* 0.0162 FIRE: 9 19:09:06 -901.362536* 0.0158 FIRE: 10 19:09:06 -901.362563* 0.0151 FIRE: 11 19:09:06 -901.362601* 0.0140 FIRE: 12 19:09:06 -901.362646* 0.0126 FIRE: 13 19:09:06 -901.362694* 0.0108 FIRE: 14 19:09:06 -901.362741* 0.0089 FIRE: 15 19:09:06 -901.362783* 0.0067 FIRE: 16 19:09:06 -901.362820* 0.0042 FIRE: 17 19:09:06 -901.362849* 0.0019 FIRE: 18 19:09:06 -901.362865* 0.0023 FIRE: 19 19:09:06 -901.362870* 0.0041 FIRE: 20 19:09:06 -901.362871* 0.0040 FIRE: 21 19:09:06 -901.362873* 0.0039 FIRE: 22 19:09:06 -901.362875* 0.0037 FIRE: 23 19:09:06 -901.362878* 0.0035 FIRE: 24 19:09:06 -901.362882* 0.0033 FIRE: 25 19:09:06 -901.362886* 0.0030 FIRE: 26 19:09:06 -901.362890* 0.0026 FIRE: 27 19:09:06 -901.362894* 0.0022 FIRE: 28 19:09:06 -901.362898* 0.0017 FIRE: 29 19:09:06 -901.362902* 0.0012 FIRE: 30 19:09:06 -901.362906* 0.0007 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: -15.568761 Iterations: 252 Function evaluations: 506 Current VFE: -15.568760559742827 Energy of Supercell: -906.239999999787 Unrelaxed Cell Volume: 3022.7867946111282 Current Relaxed Cell Volume: 2990.3355656542544 Current Relaxation Volume: 32.45122895687382 Current Cell: [[ 1.14351445e+01 0.00000000e+00 0.00000000e+00] [ 4.68792644e-05 1.61710843e+01 0.00000000e+00] [ 5.33858783e-05 -4.88635078e-04 1.61710839e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:08 -918.268761* 0.1996 FIRE: 1 19:09:08 -918.273119* 0.1893 FIRE: 2 19:09:08 -918.281234* 0.1693 FIRE: 3 19:09:08 -918.292049* 0.1438 FIRE: 4 19:09:08 -918.304308* 0.1297 FIRE: 5 19:09:08 -918.316851* 0.1133 FIRE: 6 19:09:08 -918.328847* 0.0953 FIRE: 7 19:09:08 -918.339873* 0.0765 FIRE: 8 19:09:08 -918.350756* 0.0592 FIRE: 9 19:09:08 -918.360969* 0.0526 FIRE: 10 19:09:08 -918.369608* 0.0399 FIRE: 11 19:09:08 -918.375513* 0.0241 FIRE: 12 19:09:08 -918.377953* 0.0283 FIRE: 13 19:09:08 -918.378213* 0.0275 FIRE: 14 19:09:08 -918.378704* 0.0261 FIRE: 15 19:09:08 -918.379372* 0.0239 FIRE: 16 19:09:08 -918.380151* 0.0211 FIRE: 17 19:09:08 -918.380972* 0.0189 FIRE: 18 19:09:08 -918.381775* 0.0180 FIRE: 19 19:09:08 -918.382518* 0.0183 FIRE: 20 19:09:08 -918.383237* 0.0180 FIRE: 21 19:09:08 -918.383887* 0.0149 FIRE: 22 19:09:08 -918.384410* 0.0100 FIRE: 23 19:09:08 -918.384742* 0.0082 FIRE: 24 19:09:08 -918.384867* 0.0120 FIRE: 25 19:09:08 -918.384886* 0.0117 FIRE: 26 19:09:08 -918.384922* 0.0113 FIRE: 27 19:09:08 -918.384973* 0.0107 FIRE: 28 19:09:08 -918.385037* 0.0102 FIRE: 29 19:09:08 -918.385111* 0.0096 FIRE: 30 19:09:08 -918.385189* 0.0088 FIRE: 31 19:09:08 -918.385269* 0.0080 FIRE: 32 19:09:08 -918.385356* 0.0070 FIRE: 33 19:09:08 -918.385446* 0.0058 FIRE: 34 19:09:08 -918.385532* 0.0044 FIRE: 35 19:09:08 -918.385608* 0.0028 FIRE: 36 19:09:08 -918.385670* 0.0026 FIRE: 37 19:09:08 -918.385716* 0.0032 FIRE: 38 19:09:08 -918.385751* 0.0038 FIRE: 39 19:09:08 -918.385788* 0.0039 FIRE: 40 19:09:08 -918.385834* 0.0036 FIRE: 41 19:09:08 -918.385888* 0.0030 FIRE: 42 19:09:08 -918.385929* 0.0030 FIRE: 43 19:09:08 -918.385928* 0.0020 FIRE: 44 19:09:08 -918.385930* 0.0018 FIRE: 45 19:09:08 -918.385932* 0.0016 FIRE: 46 19:09:08 -918.385935* 0.0012 FIRE: 47 19:09:08 -918.385938* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -15.686470 Iterations: 185 Function evaluations: 399 Current VFE: -15.68646964612924 Energy of Supercell: -906.239999999787 Unrelaxed Cell Volume: 3022.7867946111282 Current Relaxed Cell Volume: 2988.453386740811 Current Relaxation Volume: 34.33340787031739 Current Cell: [[ 1.14365777e+01 0.00000000e+00 0.00000000e+00] [ 4.73928646e-05 1.61649812e+01 0.00000000e+00] [ 5.41936527e-05 -4.88010962e-04 1.61649811e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:09 -918.386470* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -15.686470 Iterations: 285 Function evaluations: 544 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:11 -918.386470* 0.0010 FIRE: 1 19:09:11 -918.386470* 0.0009 FIRE: 2 19:09:11 -918.386471* 0.0008 FIRE: 3 19:09:11 -918.386473* 0.0007 FIRE: 4 19:09:11 -918.386475* 0.0006 FIRE: 5 19:09:11 -918.386477* 0.0005 FIRE: 6 19:09:11 -918.386479* 0.0005 FIRE: 7 19:09:11 -918.386481* 0.0005 FIRE: 8 19:09:11 -918.386482* 0.0005 FIRE: 9 19:09:11 -918.386484* 0.0006 FIRE: 10 19:09:11 -918.386486* 0.0006 FIRE: 11 19:09:11 -918.386487* 0.0005 FIRE: 12 19:09:11 -918.386488* 0.0003 FIRE: 13 19:09:11 -918.386488* 0.0003 FIRE: 14 19:09:11 -918.386489* 0.0003 FIRE: 15 19:09:11 -918.386489* 0.0003 FIRE: 16 19:09:11 -918.386489* 0.0003 FIRE: 17 19:09:11 -918.386489* 0.0002 FIRE: 18 19:09:11 -918.386489* 0.0002 FIRE: 19 19:09:11 -918.386489* 0.0002 FIRE: 20 19:09:11 -918.386489* 0.0002 Optimization terminated successfully. Current function value: -15.686489 Iterations: 352 Function evaluations: 698 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): -15.686489147156863 Vacancy Formation Energy (unrelaxed): 1.3413101637974023 Unrelaxed Cell Volume: 3022.7867946111282 Relaxed Cell Volume: 2988.453386740811 Relaxation Volume: 34.33340787031739 Relaxed Cell Vector: [11.436415745571416, 6.585277543767758e-06, 16.165096443986755, -2.876330208229053e-06, 3.217584246023371e-06, 16.165096753135195] Unrelaxed Cell Vector: [14.45891946554184, 0.0, 14.45891946554184, 0.0, 0.0, 14.45891946554184] Relaxed Cell: [[ 1.14364157e+01 0.00000000e+00 0.00000000e+00] [ 6.58527754e-06 1.61650964e+01 0.00000000e+00] [-2.87633021e-06 3.21758425e-06 1.61650968e+01]] Unrelaxed Cell: [[14.45891947 0. 0. ] [ 0. 14.45891947 0. ] [ 0. 0. 14.45891947]] Supercell Size: 5 Unrelaxed Cell: [[18.07364933 0. 0. ] [ 0. 18.07364933 0. ] [ 0. 0. 18.07364933]] Unrelaxed Cell Vector: [18.0736493319273, 0.0, 18.0736493319273, 0.0, 0.0, 18.0736493319273] Unrelaxed Cell Energy: -1769.9999999995102 Energy of Unrelaxed Cell With Vacancy: -1769.9999999995102 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:15 -1765.118690* 0.0450 FIRE: 1 19:09:15 -1765.119044* 0.0420 FIRE: 2 19:09:15 -1765.119672* 0.0362 FIRE: 3 19:09:15 -1765.120434* 0.0280 FIRE: 4 19:09:15 -1765.121179* 0.0182 FIRE: 5 19:09:15 -1765.121783* 0.0130 FIRE: 6 19:09:15 -1765.122190* 0.0106 FIRE: 7 19:09:15 -1765.122424* 0.0105 FIRE: 8 19:09:15 -1765.122552* 0.0162 FIRE: 9 19:09:15 -1765.122607* 0.0184 FIRE: 10 19:09:15 -1765.122626* 0.0179 FIRE: 11 19:09:15 -1765.122661* 0.0170 FIRE: 12 19:09:15 -1765.122709* 0.0156 FIRE: 13 19:09:15 -1765.122766* 0.0138 FIRE: 14 19:09:15 -1765.122827* 0.0117 FIRE: 15 19:09:15 -1765.122887* 0.0093 FIRE: 16 19:09:15 -1765.122940* 0.0067 FIRE: 17 19:09:15 -1765.122987* 0.0037 FIRE: 18 19:09:15 -1765.123022* 0.0017 FIRE: 19 19:09:15 -1765.123040* 0.0027 FIRE: 20 19:09:15 -1765.123044* 0.0055 FIRE: 21 19:09:15 -1765.123045* 0.0054 FIRE: 22 19:09:15 -1765.123047* 0.0052 FIRE: 23 19:09:15 -1765.123050* 0.0050 FIRE: 24 19:09:16 -1765.123054* 0.0047 FIRE: 25 19:09:16 -1765.123058* 0.0043 FIRE: 26 19:09:16 -1765.123063* 0.0039 FIRE: 27 19:09:16 -1765.123067* 0.0034 FIRE: 28 19:09:16 -1765.123072* 0.0028 FIRE: 29 19:09:16 -1765.123078* 0.0021 FIRE: 30 19:09:16 -1765.123082* 0.0013 FIRE: 31 19:09:16 -1765.123087* 0.0007 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: -31.766098 Iterations: 263 Function evaluations: 534 Current VFE: -31.766097522193377 Energy of Supercell: -1769.9999999995102 Unrelaxed Cell Volume: 5903.880458224864 Current Relaxed Cell Volume: 5842.555043211994 Current Relaxation Volume: 61.3254150128696 Current Cell: [[ 2.02163557e+01 0.00000000e+00 0.00000000e+00] [-5.38171969e-04 1.42954255e+01 0.00000000e+00] [ 2.68882410e-05 -9.06023292e-05 2.02163550e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:19 -1798.226098* 0.2000 FIRE: 1 19:09:19 -1798.230451* 0.1897 FIRE: 2 19:09:19 -1798.238556* 0.1697 FIRE: 3 19:09:19 -1798.249356* 0.1433 FIRE: 4 19:09:19 -1798.261597* 0.1293 FIRE: 5 19:09:19 -1798.274120* 0.1130 FIRE: 6 19:09:19 -1798.286101* 0.0951 FIRE: 7 19:09:19 -1798.297123* 0.0764 FIRE: 8 19:09:19 -1798.308023* 0.0596 FIRE: 9 19:09:19 -1798.318303* 0.0533 FIRE: 10 19:09:19 -1798.327129* 0.0410 FIRE: 11 19:09:19 -1798.333507* 0.0293 FIRE: 12 19:09:19 -1798.336968* 0.0276 FIRE: 13 19:09:19 -1798.337789* 0.0378 FIRE: 14 19:09:19 -1798.338172* 0.0369 FIRE: 15 19:09:19 -1798.338895* 0.0351 FIRE: 16 19:09:19 -1798.339876* 0.0325 FIRE: 17 19:09:19 -1798.341013* 0.0292 FIRE: 18 19:09:19 -1798.342200* 0.0253 FIRE: 19 19:09:19 -1798.343342* 0.0209 FIRE: 20 19:09:19 -1798.344372* 0.0217 FIRE: 21 19:09:19 -1798.345329* 0.0211 FIRE: 22 19:09:19 -1798.346128* 0.0170 FIRE: 23 19:09:19 -1798.346672* 0.0087 FIRE: 24 19:09:19 -1798.346878* 0.0078 FIRE: 25 19:09:19 -1798.346892* 0.0077 FIRE: 26 19:09:19 -1798.346919* 0.0076 FIRE: 27 19:09:19 -1798.346959* 0.0074 FIRE: 28 19:09:19 -1798.347008* 0.0071 FIRE: 29 19:09:19 -1798.347065* 0.0067 FIRE: 30 19:09:19 -1798.347128* 0.0063 FIRE: 31 19:09:19 -1798.347193* 0.0058 FIRE: 32 19:09:19 -1798.347267* 0.0052 FIRE: 33 19:09:19 -1798.347345* 0.0045 FIRE: 34 19:09:19 -1798.347427* 0.0035 FIRE: 35 19:09:19 -1798.347509* 0.0025 FIRE: 36 19:09:19 -1798.347587* 0.0024 FIRE: 37 19:09:19 -1798.347662* 0.0024 FIRE: 38 19:09:19 -1798.347731* 0.0022 FIRE: 39 19:09:19 -1798.347799* 0.0022 FIRE: 40 19:09:19 -1798.347868* 0.0027 FIRE: 41 19:09:19 -1798.347937* 0.0033 FIRE: 42 19:09:19 -1798.347998* 0.0030 FIRE: 43 19:09:19 -1798.348031* 0.0012 FIRE: 44 19:09:19 -1798.348019* 0.0016 FIRE: 45 19:09:19 -1798.348021* 0.0015 FIRE: 46 19:09:19 -1798.348024* 0.0012 FIRE: 47 19:09:19 -1798.348029* 0.0010 FIRE: 48 19:09:19 -1798.348035* 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: -31.888323 Iterations: 287 Function evaluations: 570 Current VFE: -31.888323498652426 Energy of Supercell: -1769.9999999995102 Unrelaxed Cell Volume: 5903.880458224864 Current Relaxed Cell Volume: 5840.611600018999 Current Relaxation Volume: 63.2688582058654 Current Cell: [[ 2.02128842e+01 0.00000000e+00 0.00000000e+00] [-9.30715553e-06 1.42955798e+01 0.00000000e+00] [ 3.25490228e-05 -1.50000751e-04 2.02128831e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:25 -1798.348323* 0.0015 FIRE: 1 19:09:25 -1798.348324* 0.0014 FIRE: 2 19:09:26 -1798.348326* 0.0013 FIRE: 3 19:09:26 -1798.348328* 0.0011 FIRE: 4 19:09:26 -1798.348331* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -31.888331 Iterations: 178 Function evaluations: 387 Current VFE: -31.888330624163473 Energy of Supercell: -1769.9999999995102 Unrelaxed Cell Volume: 5903.880458224864 Current Relaxed Cell Volume: 5840.60944048947 Current Relaxation Volume: 63.2710177353938 Current Cell: [[ 2.02128946e+01 0.00000000e+00 0.00000000e+00] [-1.13747310e-05 1.42955589e+01 0.00000000e+00] [ 3.57084024e-05 -1.03172451e-06 2.02128947e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:31 -1798.348331* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -31.888331 Iterations: 162 Function evaluations: 365 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:38 -1798.348331* 0.0009 FIRE: 1 19:09:38 -1798.348331* 0.0009 FIRE: 2 19:09:38 -1798.348332* 0.0008 FIRE: 3 19:09:38 -1798.348334* 0.0007 FIRE: 4 19:09:38 -1798.348335* 0.0006 FIRE: 5 19:09:38 -1798.348337* 0.0005 FIRE: 6 19:09:38 -1798.348339* 0.0005 FIRE: 7 19:09:38 -1798.348342* 0.0004 FIRE: 8 19:09:38 -1798.348344* 0.0004 FIRE: 9 19:09:38 -1798.348346* 0.0004 FIRE: 10 19:09:38 -1798.348348* 0.0004 FIRE: 11 19:09:38 -1798.348350* 0.0003 FIRE: 12 19:09:38 -1798.348352* 0.0004 FIRE: 13 19:09:38 -1798.348353* 0.0003 FIRE: 14 19:09:38 -1798.348353* 0.0002 FIRE: 15 19:09:38 -1798.348353* 0.0002 FIRE: 16 19:09:38 -1798.348353* 0.0002 FIRE: 17 19:09:38 -1798.348353* 0.0002 FIRE: 18 19:09:38 -1798.348353* 0.0002 FIRE: 19 19:09:38 -1798.348353* 0.0002 FIRE: 20 19:09:38 -1798.348353* 0.0002 Optimization terminated successfully. Current function value: -31.888353 Iterations: 187 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): -31.888353217810845 Vacancy Formation Energy (unrelaxed): 1.3413101637984255 Unrelaxed Cell Volume: 5903.880458224864 Relaxed Cell Volume: 5840.60944048947 Relaxation Volume: 63.2710177353938 Relaxed Cell Vector: [20.213004322054346, -1.113802286731857e-05, 14.295392654923193, 3.625245279985164e-05, -1.0577704856806425e-06, 20.213004404621827] Unrelaxed Cell Vector: [18.0736493319273, 0.0, 18.0736493319273, 0.0, 0.0, 18.0736493319273] Relaxed Cell: [[ 2.02130043e+01 0.00000000e+00 0.00000000e+00] [-1.11380229e-05 1.42953927e+01 0.00000000e+00] [ 3.62524528e-05 -1.05777049e-06 2.02130044e+01]] Unrelaxed Cell: [[18.07364933 0. 0. ] [ 0. 18.07364933 0. ] [ 0. 0. 18.07364933]] Supercell Size: 6 Unrelaxed Cell: [[21.6883792 0. 0. ] [ 0. 21.6883792 0. ] [ 0. 0. 21.6883792]] Unrelaxed Cell Vector: [21.68837919831276, 0.0, 21.68837919831276, 0.0, 0.0, 21.68837919831276] Unrelaxed Cell Energy: -3058.559999999161 Energy of Unrelaxed Cell With Vacancy: -3058.559999999161 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:45 -3053.678690* 0.0450 FIRE: 1 19:09:45 -3053.679044* 0.0420 FIRE: 2 19:09:45 -3053.679672* 0.0362 FIRE: 3 19:09:45 -3053.680434* 0.0280 FIRE: 4 19:09:45 -3053.681179* 0.0182 FIRE: 5 19:09:45 -3053.681783* 0.0130 FIRE: 6 19:09:45 -3053.682190* 0.0106 FIRE: 7 19:09:45 -3053.682424* 0.0105 FIRE: 8 19:09:45 -3053.682553* 0.0162 FIRE: 9 19:09:45 -3053.682611* 0.0184 FIRE: 10 19:09:45 -3053.682630* 0.0179 FIRE: 11 19:09:45 -3053.682665* 0.0170 FIRE: 12 19:09:45 -3053.682715* 0.0156 FIRE: 13 19:09:45 -3053.682773* 0.0138 FIRE: 14 19:09:45 -3053.682836* 0.0117 FIRE: 15 19:09:45 -3053.682898* 0.0093 FIRE: 16 19:09:45 -3053.682954* 0.0067 FIRE: 17 19:09:45 -3053.683004* 0.0037 FIRE: 18 19:09:45 -3053.683044* 0.0017 FIRE: 19 19:09:45 -3053.683069* 0.0027 FIRE: 20 19:09:45 -3053.683080* 0.0055 FIRE: 21 19:09:45 -3053.683084* 0.0074 FIRE: 22 19:09:45 -3053.683086* 0.0072 FIRE: 23 19:09:45 -3053.683089* 0.0070 FIRE: 24 19:09:45 -3053.683094* 0.0066 FIRE: 25 19:09:45 -3053.683101* 0.0062 FIRE: 26 19:09:45 -3053.683108* 0.0056 FIRE: 27 19:09:45 -3053.683116* 0.0049 FIRE: 28 19:09:45 -3053.683123* 0.0042 FIRE: 29 19:09:45 -3053.683132* 0.0033 FIRE: 30 19:09:45 -3053.683140* 0.0023 FIRE: 31 19:09:45 -3053.683147* 0.0012 FIRE: 32 19:09:45 -3053.683153* 0.0010 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -55.929410 Iterations: 243 Function evaluations: 506 Current VFE: -55.92941047430122 Energy of Supercell: -3058.559999999161 Unrelaxed Cell Volume: 10201.905431812555 Current Relaxed Cell Volume: 10097.50647412612 Current Relaxation Volume: 104.3989576864351 Current Cell: [[ 2.42609565e+01 0.00000000e+00 0.00000000e+00] [ 2.43471913e-04 2.42609557e+01 0.00000000e+00] [-4.50320419e-04 -3.92563781e-04 1.71553000e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:55 -3110.949410* 0.2003 FIRE: 1 19:09:55 -3110.953762* 0.1900 FIRE: 2 19:09:55 -3110.961862* 0.1700 FIRE: 3 19:09:55 -3110.972653* 0.1432 FIRE: 4 19:09:55 -3110.984881* 0.1291 FIRE: 5 19:09:55 -3110.997388* 0.1129 FIRE: 6 19:09:55 -3111.009353* 0.0950 FIRE: 7 19:09:55 -3111.020363* 0.0763 FIRE: 8 19:09:55 -3111.031258* 0.0596 FIRE: 9 19:09:55 -3111.041548* 0.0533 FIRE: 10 19:09:55 -3111.050405* 0.0411 FIRE: 11 19:09:55 -3111.056852* 0.0299 FIRE: 12 19:09:55 -3111.060470* 0.0276 FIRE: 13 19:09:55 -3111.061645* 0.0377 FIRE: 14 19:09:55 -3111.062054* 0.0368 FIRE: 15 19:09:55 -3111.062825* 0.0350 FIRE: 16 19:09:55 -3111.063877* 0.0324 FIRE: 17 19:09:55 -3111.065105* 0.0290 FIRE: 18 19:09:55 -3111.066398* 0.0251 FIRE: 19 19:09:55 -3111.067660* 0.0206 FIRE: 20 19:09:55 -3111.068818* 0.0221 FIRE: 21 19:09:55 -3111.069921* 0.0216 FIRE: 22 19:09:55 -3111.070878* 0.0175 FIRE: 23 19:09:55 -3111.071584* 0.0091 FIRE: 24 19:09:55 -3111.071941* 0.0083 FIRE: 25 19:09:55 -3111.071940* 0.0141 FIRE: 26 19:09:55 -3111.071967* 0.0137 FIRE: 27 19:09:55 -3111.072020* 0.0133 FIRE: 28 19:09:55 -3111.072095* 0.0129 FIRE: 29 19:09:55 -3111.072189* 0.0123 FIRE: 30 19:09:55 -3111.072295* 0.0116 FIRE: 31 19:09:55 -3111.072408* 0.0108 FIRE: 32 19:09:55 -3111.072523* 0.0098 FIRE: 33 19:09:55 -3111.072648* 0.0086 FIRE: 34 19:09:55 -3111.072778* 0.0071 FIRE: 35 19:09:55 -3111.072905* 0.0053 FIRE: 36 19:09:55 -3111.073021* 0.0032 FIRE: 37 19:09:55 -3111.073120* 0.0025 FIRE: 38 19:09:55 -3111.073198* 0.0027 FIRE: 39 19:09:55 -3111.073265* 0.0030 FIRE: 40 19:09:55 -3111.073336* 0.0042 FIRE: 41 19:09:55 -3111.073424* 0.0045 FIRE: 42 19:09:55 -3111.073529* 0.0039 FIRE: 43 19:09:55 -3111.073629* 0.0037 FIRE: 44 19:09:55 -3111.073691* 0.0017 FIRE: 45 19:09:55 -3111.073681* 0.0020 FIRE: 46 19:09:55 -3111.073684* 0.0018 FIRE: 47 19:09:55 -3111.073691* 0.0014 FIRE: 48 19:09:55 -3111.073698* 0.0010 FIRE: 49 19:09:55 -3111.073706* 0.0008 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: -56.053882 Iterations: 502 Function evaluations: 882 Current VFE: -56.05388211425861 Energy of Supercell: -3058.559999999161 Unrelaxed Cell Volume: 10201.905431812555 Current Relaxed Cell Volume: 10095.519251085132 Current Relaxation Volume: 106.38618072742247 Current Cell: [[ 2.42587764e+01 0.00000000e+00 0.00000000e+00] [ 8.54484416e-04 2.42587764e+01 0.00000000e+00] [-1.14119927e-05 -2.11499079e-05 1.71550062e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:12 -3111.073882* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -56.053882 Iterations: 208 Function evaluations: 439 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:21 -3111.073882* 0.0008 FIRE: 1 19:10:21 -3111.073883* 0.0008 FIRE: 2 19:10:21 -3111.073885* 0.0008 FIRE: 3 19:10:21 -3111.073887* 0.0007 FIRE: 4 19:10:21 -3111.073890* 0.0007 FIRE: 5 19:10:21 -3111.073893* 0.0006 FIRE: 6 19:10:21 -3111.073896* 0.0005 FIRE: 7 19:10:21 -3111.073900* 0.0005 FIRE: 8 19:10:21 -3111.073903* 0.0005 FIRE: 9 19:10:21 -3111.073906* 0.0006 FIRE: 10 19:10:21 -3111.073909* 0.0006 FIRE: 11 19:10:21 -3111.073912* 0.0006 FIRE: 12 19:10:21 -3111.073915* 0.0006 FIRE: 13 19:10:21 -3111.073918* 0.0004 FIRE: 14 19:10:21 -3111.073920* 0.0002 FIRE: 15 19:10:21 -3111.073922* 0.0002 FIRE: 16 19:10:21 -3111.073922* 0.0003 FIRE: 17 19:10:21 -3111.073922* 0.0003 FIRE: 18 19:10:21 -3111.073922* 0.0003 FIRE: 19 19:10:21 -3111.073922* 0.0003 FIRE: 20 19:10:21 -3111.073922* 0.0002 Optimization terminated successfully. Current function value: -56.053922 Iterations: 230 Function evaluations: 518 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): -56.05392198511845 Vacancy Formation Energy (unrelaxed): 1.3413101638006992 Unrelaxed Cell Volume: 10201.905431812555 Relaxed Cell Volume: 10095.519251085132 Relaxation Volume: 106.38618072742247 Relaxed Cell Vector: [24.258873956200443, 1.4701040192109565e-06, 24.258871969424433, -1.4847827670678283e-05, -2.4788263993663285e-05, 17.15488420270479] Unrelaxed Cell Vector: [21.68837919831276, 0.0, 21.68837919831276, 0.0, 0.0, 21.68837919831276] Relaxed Cell: [[ 2.42588740e+01 0.00000000e+00 0.00000000e+00] [ 1.47010402e-06 2.42588720e+01 0.00000000e+00] [-1.48478277e-05 -2.47882640e-05 1.71548842e+01]] Unrelaxed Cell: [[21.6883792 0. 0. ] [ 0. 21.6883792 0. ] [ 0. 0. 21.6883792]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3413101637974023, 1.3413101637984255, 1.3413101638006992] Formation Energy By Size: [-15.686489147156863, -31.888353217810845, -56.05392198511845] Relaxation Volume By Size: [34.33340787031739, 63.2710177353938, 106.38618072742247] [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: [1.34131016 1.34131016] Fitting Results: (array([ 1.34131016e+00, -1.34173415e-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: [-15.68648915 -31.88835322] Fitting Results: (array([ -48.88703028, 2124.83463222]), 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: [34.33340787 63.27101774] Fitting Results: (array([ 93.63178874, -3795.09637575]), 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: [1.34131016 1.34131016] Fitting Results: (array([ 1.34131016e+00, -6.74553129e-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: [-31.88835322 -56.05392199] Fitting Results: (array([ -89.24838458, 7170.00391997]), 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: [ 63.27101774 106.38618073] Fitting Results: (array([ 165.61030572, -12792.41099763]), 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: [1.34131016 1.34131016 1.34131016] Fitting Results: (array([ 1.34131016e+00, -2.71602446e-10]), array([1.01321257e-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: [-15.68648915 -31.88835322 -56.05392199] Fitting Results: (array([ -66.63839848, 3407.81076748]), array([88.2924608]), 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: [ 34.33340787 63.27101774 106.38618073] Fitting Results: (array([ 125.28873335, -6083.09491117]), array([280.80054685]), 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: [1.34131016 1.34131016 1.34131016] Fitting Results: (array([ 1.34131016e+00, -3.01863599e-09, 9.53673544e-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: [-15.68648915 -31.88835322 -56.05392199] Fitting Results: (array([ -121.8582205 , 29051.20382641, -89024.85207837]), 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: [ 34.33340787 63.27101774 106.38618073] Fitting Results: (array([ 223.765134 , -51814.30077654, 158762.68121673]), 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: [1.34131016 1.34131016 1.34131016] Fitting Results: (array([ 1.34131016e+00, -1.72150160e-09, 1.84345686e-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: [-15.68648915 -31.88835322 -56.05392199] Fitting Results: (array([-1.12361223e+02, 1.69425324e+04, -1.72085590e+05]), 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: [ 34.33340787 63.27101774 106.38618073] Fitting Results: (array([ 2.06828641e+02, -3.02202728e+04, 3.06889245e+05]), 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: [1.34131016 1.34131016 1.34131016] Fitting Results: (array([ 1.34131016e+00, -1.29541557e-09, 4.91534895e-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: [-15.68648915 -31.88835322 -56.05392199] Fitting Results: (array([-1.06242639e+02, 1.29650447e+04, -4.58844870e+05]), 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: [ 34.33340787 63.27101774 106.38618073] Fitting Results: (array([ 1.95917050e+02, -2.31270107e+04, 8.18282088e+05]), 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: [[1.3413101637994982, 1.3413101638038225], [1.3413101638014002], [1.3413101638073164], [1.3413101638062994], [1.3413101638056426]] Formation Energy Fits By Size: [[-48.88703027554615, -89.24838457757392], [-66.6383984776854], [-121.85822050371527], [-112.36122326898457], [-106.24263902053305]] Relaxation Volume Fits By Size: [[93.63178874137554, 165.61030571647282], [125.28873335001292], [223.7651340009879], [206.82864144533121], [195.9170497059875]] [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" 1.3413101638038225 "source-unit" "eV" "source-std-uncert-value" 3.9870859836810424e-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" 3.61472986638546 "source-unit" "angstrom" } "host-b" { "source-value" 3.61472986638546 "source-unit" "angstrom" } "host-c" { "source-value" 3.61472986638546 "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" 3.540000000000008 "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" 3.61472986638546 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61472986638546 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61472986638546 "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" -89.24838457757392 "source-unit" "eV" "source-std-uncert-value" 32.60983592616574 } "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" 3.61472986638546 "source-unit" "angstrom" } "host-b" { "source-value" 3.61472986638546 "source-unit" "angstrom" } "host-c" { "source-value" 3.61472986638546 "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" 3.540000000000008 "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" 3.61472986638546 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61472986638546 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61472986638546 "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" 165.61030571647282 "source-unit" "angstrom^3" "source-std-uncert-value" 58.15482892062085 } "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" 3.61472986638546 "source-unit" "angstrom" } "host-b" { "source-value" 3.61472986638546 "source-unit" "angstrom" } "host-c" { "source-value" 3.61472986638546 "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" ] } } ]