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: Zr hcp MEAM_LAMMPS_LeeLee_2014_ZrH__MO_946208788356_002 [3.199999981373553, 5.225578087520586] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.99999991 0. 0. ] [-7.99999995 13.85640638 0. ] [ 0. 0. 26.12789044]] Unrelaxed Cell Vector: [15.999999906867766, -7.999999953433883, 13.856406379896136, 0.0, 0.0, 26.12789043760293] Unrelaxed Cell Energy: -1590.0000000143032 Energy of Unrelaxed Cell With Vacancy: -1590.0000000143032 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:17 -1581.396880* 0.4869 FIRE: 1 15:49:17 -1581.412190* 0.4593 FIRE: 2 15:49:17 -1581.439310* 0.4061 FIRE: 3 15:49:17 -1581.472146* 0.3306 FIRE: 4 15:49:17 -1581.503584* 0.2380 FIRE: 5 15:49:17 -1581.527317* 0.1346 FIRE: 6 15:49:17 -1581.539577* 0.0570 FIRE: 7 15:49:17 -1581.540747* 0.0671 FIRE: 8 15:49:17 -1581.541015* 0.0657 FIRE: 9 15:49:17 -1581.541530* 0.0630 FIRE: 10 15:49:17 -1581.542256* 0.0590 FIRE: 11 15:49:17 -1581.543139* 0.0538 FIRE: 12 15:49:17 -1581.544117* 0.0474 FIRE: 13 15:49:17 -1581.545120* 0.0401 FIRE: 14 15:49:17 -1581.546080* 0.0322 FIRE: 15 15:49:17 -1581.547017* 0.0264 FIRE: 16 15:49:17 -1581.547824* 0.0196 FIRE: 17 15:49:17 -1581.548383* 0.0156 FIRE: 18 15:49:17 -1581.548617* 0.0142 FIRE: 19 15:49:17 -1581.548569* 0.0252 FIRE: 20 15:49:17 -1581.548588* 0.0249 FIRE: 21 15:49:17 -1581.548626* 0.0244 FIRE: 22 15:49:17 -1581.548680* 0.0235 FIRE: 23 15:49:17 -1581.548749* 0.0224 FIRE: 24 15:49:17 -1581.548828* 0.0211 FIRE: 25 15:49:17 -1581.548915* 0.0195 FIRE: 26 15:49:17 -1581.549005* 0.0177 FIRE: 27 15:49:17 -1581.549105* 0.0155 FIRE: 28 15:49:17 -1581.549210* 0.0129 FIRE: 29 15:49:17 -1581.549312* 0.0098 FIRE: 30 15:49:17 -1581.549403* 0.0063 FIRE: 31 15:49:17 -1581.549477* 0.0059 FIRE: 32 15:49:17 -1581.549533* 0.0067 FIRE: 33 15:49:17 -1581.549578* 0.0073 FIRE: 34 15:49:17 -1581.549626* 0.0079 FIRE: 35 15:49:17 -1581.549691* 0.0093 FIRE: 36 15:49:17 -1581.549777* 0.0096 FIRE: 37 15:49:17 -1581.549870* 0.0083 FIRE: 38 15:49:17 -1581.549935* 0.0052 FIRE: 39 15:49:17 -1581.549936* 0.0046 FIRE: 40 15:49:17 -1581.549938* 0.0044 FIRE: 41 15:49:17 -1581.549942* 0.0040 FIRE: 42 15:49:17 -1581.549947* 0.0035 FIRE: 43 15:49:17 -1581.549952* 0.0028 FIRE: 44 15:49:17 -1581.549957* 0.0020 FIRE: 45 15:49:17 -1581.549961* 0.0011 FIRE: 46 15:49:17 -1581.549963* 0.0011 FIRE: 47 15:49:17 -1581.549964* 0.0011 FIRE: 48 15:49:17 -1581.549964* 0.0014 FIRE: 49 15:49:17 -1581.549965* 0.0013 FIRE: 50 15:49:17 -1581.549965* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.134726 Iterations: 211 Function evaluations: 441 Current VFE: 1.1347264064829687 Energy of Supercell: -1590.0000000143032 Unrelaxed Cell Volume: 5792.618650327783 Current Relaxed Cell Volume: 5783.604145262779 Current Relaxation Volume: 9.014505065004414 Current Cell: [[ 1.61460733e+01 0.00000000e+00 0.00000000e+00] [-8.07303674e+00 1.39829099e+01 0.00000000e+00] [-4.53941949e-05 1.28361807e-04 2.56173429e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:19 -1582.505274* 0.0404 FIRE: 1 15:49:19 -1582.505491* 0.0385 FIRE: 2 15:49:19 -1582.505872* 0.0349 FIRE: 3 15:49:19 -1582.506327* 0.0297 FIRE: 4 15:49:19 -1582.506758* 0.0234 FIRE: 5 15:49:19 -1582.507084* 0.0162 FIRE: 6 15:49:19 -1582.507276* 0.0114 FIRE: 7 15:49:19 -1582.507356* 0.0121 FIRE: 8 15:49:19 -1582.507376* 0.0160 FIRE: 9 15:49:19 -1582.507386* 0.0156 FIRE: 10 15:49:19 -1582.507406* 0.0149 FIRE: 11 15:49:19 -1582.507433* 0.0139 FIRE: 12 15:49:19 -1582.507465* 0.0126 FIRE: 13 15:49:19 -1582.507499* 0.0110 FIRE: 14 15:49:19 -1582.507533* 0.0092 FIRE: 15 15:49:19 -1582.507563* 0.0072 FIRE: 16 15:49:19 -1582.507590* 0.0050 FIRE: 17 15:49:19 -1582.507611* 0.0043 FIRE: 18 15:49:19 -1582.507623* 0.0036 FIRE: 19 15:49:19 -1582.507626* 0.0043 FIRE: 20 15:49:19 -1582.507627* 0.0042 FIRE: 21 15:49:19 -1582.507628* 0.0041 FIRE: 22 15:49:19 -1582.507630* 0.0039 FIRE: 23 15:49:19 -1582.507633* 0.0037 FIRE: 24 15:49:19 -1582.507636* 0.0034 FIRE: 25 15:49:19 -1582.507639* 0.0030 FIRE: 26 15:49:19 -1582.507642* 0.0027 FIRE: 27 15:49:19 -1582.507646* 0.0022 FIRE: 28 15:49:19 -1582.507650* 0.0021 FIRE: 29 15:49:19 -1582.507654* 0.0021 FIRE: 30 15:49:19 -1582.507658* 0.0020 FIRE: 31 15:49:19 -1582.507661* 0.0019 FIRE: 32 15:49:19 -1582.507665* 0.0018 FIRE: 33 15:49:19 -1582.507668* 0.0019 FIRE: 34 15:49:19 -1582.507672* 0.0021 FIRE: 35 15:49:19 -1582.507676* 0.0020 FIRE: 36 15:49:19 -1582.507681* 0.0016 FIRE: 37 15:49:19 -1582.507685* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.132309 Iterations: 188 Function evaluations: 398 Current VFE: 1.132309485717542 Energy of Supercell: -1590.0000000143032 Unrelaxed Cell Volume: 5792.618650327783 Current Relaxed Cell Volume: 5783.501146174435 Current Relaxation Volume: 9.117504153347909 Current Cell: [[ 1.61463448e+01 0.00000000e+00 0.00000000e+00] [-8.07317237e+00 1.39831445e+01 0.00000000e+00] [-4.67290754e-05 1.28074453e-04 2.56160261e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:20 -1582.507691* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.132309 Iterations: 295 Function evaluations: 548 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:22 -1582.507691* 0.0008 FIRE: 1 15:49:22 -1582.507691* 0.0007 FIRE: 2 15:49:22 -1582.507691* 0.0006 FIRE: 3 15:49:22 -1582.507691* 0.0006 FIRE: 4 15:49:22 -1582.507692* 0.0005 FIRE: 5 15:49:22 -1582.507692* 0.0005 FIRE: 6 15:49:22 -1582.507692* 0.0004 FIRE: 7 15:49:22 -1582.507692* 0.0003 FIRE: 8 15:49:22 -1582.507693* 0.0003 FIRE: 9 15:49:22 -1582.507693* 0.0003 FIRE: 10 15:49:23 -1582.507693* 0.0002 FIRE: 11 15:49:23 -1582.507693* 0.0001 FIRE: 12 15:49:23 -1582.507693* 0.0002 FIRE: 13 15:49:23 -1582.507693* 0.0002 FIRE: 14 15:49:23 -1582.507693* 0.0001 FIRE: 15 15:49:23 -1582.507693* 0.0001 FIRE: 16 15:49:23 -1582.507693* 0.0001 FIRE: 17 15:49:23 -1582.507693* 0.0001 FIRE: 18 15:49:23 -1582.507693* 0.0000 FIRE: 19 15:49:23 -1582.507693* 0.0000 FIRE: 20 15:49:23 -1582.507693* 0.0000 Optimization terminated successfully. Current function value: 1.132307 Iterations: 361 Function evaluations: 703 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.1323066958477739 Vacancy Formation Energy (unrelaxed): 2.243120354134817 Unrelaxed Cell Volume: 5792.618650327783 Relaxed Cell Volume: 5783.501146174435 Relaxation Volume: 9.117504153347909 Relaxed Cell Vector: [16.146344707925564, -8.073172674073103, 13.98314488861375, 4.340013493886217e-07, 9.095444823344489e-07, 25.61602031054074] Unrelaxed Cell Vector: [15.999999906867766, -7.999999953433883, 13.856406379896136, 0.0, 0.0, 26.12789043760293] Relaxed Cell: [[ 1.61463447e+01 0.00000000e+00 0.00000000e+00] [-8.07317267e+00 1.39831449e+01 0.00000000e+00] [ 4.34001349e-07 9.09544482e-07 2.56160203e+01]] Unrelaxed Cell: [[15.99999991 0. 0. ] [-7.99999995 13.85640638 0. ] [ 0. 0. 26.12789044]] Supercell Size: 6 Unrelaxed Cell: [[19.19999989 0. 0. ] [-9.59999994 16.62768766 0. ] [ 0. 0. 31.35346853]] Unrelaxed Cell Vector: [19.19999988824132, -9.59999994412066, 16.627687655875363, 0.0, 0.0, 31.353468525123517] Unrelaxed Cell Energy: -2747.5200000248174 Energy of Unrelaxed Cell With Vacancy: -2747.5200000248174 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:25 -2738.916880* 0.4869 FIRE: 1 15:49:25 -2738.932190* 0.4593 FIRE: 2 15:49:25 -2738.959311* 0.4061 FIRE: 3 15:49:25 -2738.992150* 0.3306 FIRE: 4 15:49:25 -2739.023596* 0.2380 FIRE: 5 15:49:25 -2739.047353* 0.1346 FIRE: 6 15:49:25 -2739.059702* 0.0571 FIRE: 7 15:49:25 -2739.061138* 0.0668 FIRE: 8 15:49:25 -2739.061425* 0.0654 FIRE: 9 15:49:25 -2739.061980* 0.0626 FIRE: 10 15:49:25 -2739.062763* 0.0586 FIRE: 11 15:49:25 -2739.063722* 0.0533 FIRE: 12 15:49:25 -2739.064791* 0.0468 FIRE: 13 15:49:25 -2739.065900* 0.0394 FIRE: 14 15:49:25 -2739.066977* 0.0329 FIRE: 15 15:49:25 -2739.068055* 0.0273 FIRE: 16 15:49:25 -2739.069026* 0.0235 FIRE: 17 15:49:25 -2739.069767* 0.0201 FIRE: 18 15:49:25 -2739.070186* 0.0157 FIRE: 19 15:49:25 -2739.070295* 0.0271 FIRE: 20 15:49:25 -2739.070314* 0.0268 FIRE: 21 15:49:25 -2739.070353* 0.0262 FIRE: 22 15:49:25 -2739.070408* 0.0254 FIRE: 23 15:49:25 -2739.070478* 0.0243 FIRE: 24 15:49:25 -2739.070560* 0.0230 FIRE: 25 15:49:25 -2739.070650* 0.0214 FIRE: 26 15:49:25 -2739.070744* 0.0196 FIRE: 27 15:49:25 -2739.070850* 0.0174 FIRE: 28 15:49:25 -2739.070962* 0.0148 FIRE: 29 15:49:25 -2739.071075* 0.0117 FIRE: 30 15:49:25 -2739.071181* 0.0082 FIRE: 31 15:49:25 -2739.071273* 0.0055 FIRE: 32 15:49:25 -2739.071349* 0.0066 FIRE: 33 15:49:25 -2739.071413* 0.0077 FIRE: 34 15:49:25 -2739.071477* 0.0079 FIRE: 35 15:49:25 -2739.071553* 0.0085 FIRE: 36 15:49:25 -2739.071644* 0.0092 FIRE: 37 15:49:25 -2739.071736* 0.0084 FIRE: 38 15:49:25 -2739.071801* 0.0059 FIRE: 39 15:49:25 -2739.071817* 0.0057 FIRE: 40 15:49:25 -2739.071821* 0.0055 FIRE: 41 15:49:25 -2739.071828* 0.0050 FIRE: 42 15:49:25 -2739.071837* 0.0044 FIRE: 43 15:49:25 -2739.071848* 0.0037 FIRE: 44 15:49:25 -2739.071859* 0.0028 FIRE: 45 15:49:25 -2739.071870* 0.0020 FIRE: 46 15:49:25 -2739.071880* 0.0021 FIRE: 47 15:49:25 -2739.071889* 0.0022 FIRE: 48 15:49:25 -2739.071897* 0.0021 FIRE: 49 15:49:25 -2739.071905* 0.0018 FIRE: 50 15:49:26 -2739.071912* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.430062 Iterations: 213 Function evaluations: 437 Current VFE: 0.4300617432973013 Energy of Supercell: -2747.5200000248174 Unrelaxed Cell Volume: 10009.645027766419 Current Relaxed Cell Volume: 9999.66963618378 Current Relaxation Volume: 9.975391582638622 Current Cell: [[ 1.93793006e+01 0.00000000e+00 0.00000000e+00] [-9.68965075e+00 1.67829664e+01 0.00000000e+00] [-4.14541942e-05 1.19137741e-04 3.07453067e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:28 -2740.729938* 0.0395 FIRE: 1 15:49:28 -2740.730155* 0.0377 FIRE: 2 15:49:28 -2740.730537* 0.0342 FIRE: 3 15:49:28 -2740.730992* 0.0292 FIRE: 4 15:49:28 -2740.731423* 0.0230 FIRE: 5 15:49:28 -2740.731749* 0.0160 FIRE: 6 15:49:28 -2740.731941* 0.0115 FIRE: 7 15:49:28 -2740.732023* 0.0124 FIRE: 8 15:49:28 -2740.732049* 0.0163 FIRE: 9 15:49:28 -2740.732060* 0.0159 FIRE: 10 15:49:28 -2740.732080* 0.0152 FIRE: 11 15:49:28 -2740.732108* 0.0142 FIRE: 12 15:49:28 -2740.732142* 0.0129 FIRE: 13 15:49:28 -2740.732178* 0.0113 FIRE: 14 15:49:28 -2740.732213* 0.0094 FIRE: 15 15:49:28 -2740.732246* 0.0075 FIRE: 16 15:49:28 -2740.732275* 0.0052 FIRE: 17 15:49:28 -2740.732299* 0.0044 FIRE: 18 15:49:28 -2740.732313* 0.0035 FIRE: 19 15:49:28 -2740.732321* 0.0045 FIRE: 20 15:49:28 -2740.732325* 0.0052 FIRE: 21 15:49:28 -2740.732327* 0.0051 FIRE: 22 15:49:28 -2740.732329* 0.0049 FIRE: 23 15:49:28 -2740.732332* 0.0046 FIRE: 24 15:49:28 -2740.732337* 0.0043 FIRE: 25 15:49:28 -2740.732342* 0.0039 FIRE: 26 15:49:28 -2740.732347* 0.0034 FIRE: 27 15:49:28 -2740.732352* 0.0029 FIRE: 28 15:49:28 -2740.732358* 0.0026 FIRE: 29 15:49:28 -2740.732363* 0.0023 FIRE: 30 15:49:28 -2740.732369* 0.0019 FIRE: 31 15:49:28 -2740.732373* 0.0017 FIRE: 32 15:49:28 -2740.732377* 0.0017 FIRE: 33 15:49:28 -2740.732380* 0.0022 FIRE: 34 15:49:28 -2740.732384* 0.0026 FIRE: 35 15:49:28 -2740.732389* 0.0028 FIRE: 36 15:49:28 -2740.732396* 0.0025 FIRE: 37 15:49:28 -2740.732403* 0.0018 FIRE: 38 15:49:28 -2740.732408* 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.427588 Iterations: 209 Function evaluations: 420 Current VFE: 0.427588090602967 Energy of Supercell: -2747.5200000248174 Unrelaxed Cell Volume: 10009.645027766419 Current Relaxed Cell Volume: 9999.573926232097 Current Relaxation Volume: 10.071101534322224 Current Cell: [[ 1.93794996e+01 0.00000000e+00 0.00000000e+00] [-9.68974970e+00 1.67831387e+01 0.00000000e+00] [-4.24260984e-05 1.19039611e-04 3.07443809e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:31 -2740.732412* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.427588 Iterations: 266 Function evaluations: 506 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:33 -2740.732412* 0.0008 FIRE: 1 15:49:33 -2740.732412* 0.0008 FIRE: 2 15:49:33 -2740.732413* 0.0007 FIRE: 3 15:49:33 -2740.732413* 0.0006 FIRE: 4 15:49:33 -2740.732414* 0.0005 FIRE: 5 15:49:33 -2740.732414* 0.0004 FIRE: 6 15:49:33 -2740.732415* 0.0003 FIRE: 7 15:49:33 -2740.732415* 0.0004 FIRE: 8 15:49:33 -2740.732416* 0.0004 FIRE: 9 15:49:33 -2740.732416* 0.0005 FIRE: 10 15:49:33 -2740.732417* 0.0004 FIRE: 11 15:49:33 -2740.732417* 0.0003 FIRE: 12 15:49:33 -2740.732418* 0.0002 FIRE: 13 15:49:34 -2740.732418* 0.0001 FIRE: 14 15:49:34 -2740.732418* 0.0001 FIRE: 15 15:49:34 -2740.732418* 0.0001 FIRE: 16 15:49:34 -2740.732418* 0.0001 FIRE: 17 15:49:34 -2740.732418* 0.0001 FIRE: 18 15:49:34 -2740.732418* 0.0001 FIRE: 19 15:49:34 -2740.732418* 0.0000 FIRE: 20 15:49:34 -2740.732418* 0.0000 Optimization terminated successfully. Current function value: 0.427582 Iterations: 335 Function evaluations: 659 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.4275821638821071 Vacancy Formation Energy (unrelaxed): 2.243120354135499 Unrelaxed Cell Volume: 10009.645027766419 Relaxed Cell Volume: 9999.573926232097 Relaxation Volume: 10.071101534322224 Relaxed Cell Vector: [19.379498676137754, -9.68974898791648, 16.78313777172572, -9.113929787626465e-07, 5.815059333285491e-07, 30.74438113133229] Unrelaxed Cell Vector: [19.19999988824132, -9.59999994412066, 16.627687655875363, 0.0, 0.0, 31.353468525123517] Relaxed Cell: [[ 1.93794987e+01 0.00000000e+00 0.00000000e+00] [-9.68974899e+00 1.67831378e+01 0.00000000e+00] [-9.11392979e-07 5.81505933e-07 3.07443811e+01]] Unrelaxed Cell: [[19.19999989 0. 0. ] [-9.59999994 16.62768766 0. ] [ 0. 0. 31.35346853]] Supercell Size: 7 Unrelaxed Cell: [[ 22.39999987 0. 0. ] [-11.19999993 19.39896893 0. ] [ 0. 0. 36.57904661]] Unrelaxed Cell Vector: [22.399999869614874, -11.199999934807437, 19.39896893185459, 0.0, 0.0, 36.5790466126441] Unrelaxed Cell Energy: -4362.9600000396285 Energy of Unrelaxed Cell With Vacancy: -4362.9600000396285 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:37 -4354.356880* 0.4869 FIRE: 1 15:49:37 -4354.372190* 0.4593 FIRE: 2 15:49:37 -4354.399311* 0.4061 FIRE: 3 15:49:37 -4354.432150* 0.3306 FIRE: 4 15:49:37 -4354.463596* 0.2380 FIRE: 5 15:49:37 -4354.487354* 0.1346 FIRE: 6 15:49:37 -4354.499706* 0.0571 FIRE: 7 15:49:37 -4354.501162* 0.0668 FIRE: 8 15:49:37 -4354.501452* 0.0654 FIRE: 9 15:49:37 -4354.502013* 0.0626 FIRE: 10 15:49:37 -4354.502806* 0.0586 FIRE: 11 15:49:37 -4354.503778* 0.0532 FIRE: 12 15:49:37 -4354.504866* 0.0468 FIRE: 13 15:49:37 -4354.505999* 0.0394 FIRE: 14 15:49:37 -4354.507108* 0.0331 FIRE: 15 15:49:37 -4354.508229* 0.0275 FIRE: 16 15:49:37 -4354.509261* 0.0241 FIRE: 17 15:49:37 -4354.510087* 0.0209 FIRE: 18 15:49:37 -4354.510622* 0.0166 FIRE: 19 15:49:37 -4354.510871* 0.0272 FIRE: 20 15:49:37 -4354.510949* 0.0358 FIRE: 21 15:49:37 -4354.510984* 0.0354 FIRE: 22 15:49:37 -4354.511051* 0.0344 FIRE: 23 15:49:37 -4354.511147* 0.0330 FIRE: 24 15:49:37 -4354.511267* 0.0312 FIRE: 25 15:49:37 -4354.511403* 0.0290 FIRE: 26 15:49:37 -4354.511549* 0.0265 FIRE: 27 15:49:37 -4354.511696* 0.0236 FIRE: 28 15:49:37 -4354.511852* 0.0200 FIRE: 29 15:49:37 -4354.512004* 0.0158 FIRE: 30 15:49:37 -4354.512140* 0.0109 FIRE: 31 15:49:37 -4354.512244* 0.0055 FIRE: 32 15:49:37 -4354.512309* 0.0065 FIRE: 33 15:49:37 -4354.512343* 0.0082 FIRE: 34 15:49:37 -4354.512368* 0.0100 FIRE: 35 15:49:37 -4354.512410* 0.0130 FIRE: 36 15:49:37 -4354.512485* 0.0143 FIRE: 37 15:49:37 -4354.512588* 0.0134 FIRE: 38 15:49:38 -4354.512686* 0.0102 FIRE: 39 15:49:38 -4354.512733* 0.0048 FIRE: 40 15:49:38 -4354.512737* 0.0047 FIRE: 41 15:49:38 -4354.512745* 0.0045 FIRE: 42 15:49:38 -4354.512755* 0.0042 FIRE: 43 15:49:38 -4354.512767* 0.0039 FIRE: 44 15:49:38 -4354.512780* 0.0034 FIRE: 45 15:49:38 -4354.512792* 0.0029 FIRE: 46 15:49:38 -4354.512803* 0.0023 FIRE: 47 15:49:38 -4354.512814* 0.0016 FIRE: 48 15:49:38 -4354.512823* 0.0018 FIRE: 49 15:49:38 -4354.512832* 0.0018 FIRE: 50 15:49:38 -4354.512841* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.552866 Iterations: 210 Function evaluations: 440 Current VFE: -0.5528655175357926 Energy of Supercell: -4362.9600000396285 Unrelaxed Cell Volume: 15894.945576499453 Current Relaxed Cell Volume: 15883.621460246633 Current Relaxation Volume: 11.324116252819294 Current Cell: [[ 2.26115655e+01 0.00000000e+00 0.00000000e+00] [-1.13057827e+01 1.95821902e+01 0.00000000e+00] [ 1.11316172e-04 -3.99405911e-05 3.58721686e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:41 -4357.152866* 0.0391 FIRE: 1 15:49:41 -4357.153083* 0.0373 FIRE: 2 15:49:41 -4357.153465* 0.0338 FIRE: 3 15:49:41 -4357.153923* 0.0288 FIRE: 4 15:49:41 -4357.154355* 0.0227 FIRE: 5 15:49:41 -4357.154683* 0.0158 FIRE: 6 15:49:41 -4357.154877* 0.0113 FIRE: 7 15:49:41 -4357.154960* 0.0124 FIRE: 8 15:49:41 -4357.154986* 0.0163 FIRE: 9 15:49:41 -4357.154997* 0.0160 FIRE: 10 15:49:41 -4357.155018* 0.0153 FIRE: 11 15:49:41 -4357.155046* 0.0143 FIRE: 12 15:49:41 -4357.155080* 0.0129 FIRE: 13 15:49:41 -4357.155116* 0.0113 FIRE: 14 15:49:41 -4357.155153* 0.0095 FIRE: 15 15:49:41 -4357.155186* 0.0076 FIRE: 16 15:49:41 -4357.155217* 0.0053 FIRE: 17 15:49:41 -4357.155242* 0.0044 FIRE: 18 15:49:41 -4357.155259* 0.0036 FIRE: 19 15:49:41 -4357.155269* 0.0044 FIRE: 20 15:49:41 -4357.155276* 0.0052 FIRE: 21 15:49:41 -4357.155286* 0.0056 FIRE: 22 15:49:41 -4357.155303* 0.0058 FIRE: 23 15:49:41 -4357.155325* 0.0051 FIRE: 24 15:49:41 -4357.155347* 0.0036 FIRE: 25 15:49:41 -4357.155362* 0.0036 FIRE: 26 15:49:41 -4357.155367* 0.0040 FIRE: 27 15:49:41 -4357.155369* 0.0038 FIRE: 28 15:49:41 -4357.155372* 0.0035 FIRE: 29 15:49:41 -4357.155376* 0.0029 FIRE: 30 15:49:41 -4357.155380* 0.0022 FIRE: 31 15:49:41 -4357.155384* 0.0015 FIRE: 32 15:49:41 -4357.155386* 0.0007 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.555388 Iterations: 191 Function evaluations: 404 Current VFE: -0.5553884307164481 Energy of Supercell: -4362.9600000396285 Unrelaxed Cell Volume: 15894.945576499453 Current Relaxed Cell Volume: 15883.534523672282 Current Relaxation Volume: 11.411052827170352 Current Cell: [[ 2.26117179e+01 0.00000000e+00 0.00000000e+00] [-1.13058591e+01 1.95823224e+01 0.00000000e+00] [ 1.10889018e-04 -4.08063901e-05 3.58714884e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:45 -4357.155388* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.555388 Iterations: 289 Function evaluations: 549 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:49 -4357.155388* 0.0007 FIRE: 1 15:49:49 -4357.155389* 0.0006 FIRE: 2 15:49:49 -4357.155389* 0.0006 FIRE: 3 15:49:49 -4357.155390* 0.0005 FIRE: 4 15:49:49 -4357.155391* 0.0004 FIRE: 5 15:49:49 -4357.155392* 0.0003 FIRE: 6 15:49:49 -4357.155393* 0.0003 FIRE: 7 15:49:49 -4357.155394* 0.0003 FIRE: 8 15:49:49 -4357.155395* 0.0002 FIRE: 9 15:49:49 -4357.155396* 0.0002 FIRE: 10 15:49:49 -4357.155397* 0.0002 FIRE: 11 15:49:49 -4357.155397* 0.0003 FIRE: 12 15:49:49 -4357.155398* 0.0002 FIRE: 13 15:49:49 -4357.155398* 0.0003 FIRE: 14 15:49:49 -4357.155398* 0.0003 FIRE: 15 15:49:49 -4357.155398* 0.0003 FIRE: 16 15:49:49 -4357.155398* 0.0003 FIRE: 17 15:49:49 -4357.155398* 0.0003 FIRE: 18 15:49:49 -4357.155398* 0.0003 FIRE: 19 15:49:49 -4357.155398* 0.0002 FIRE: 20 15:49:49 -4357.155398* 0.0002 Optimization terminated successfully. Current function value: -0.555398 Iterations: 326 Function evaluations: 644 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -0.5553983723057172 Vacancy Formation Energy (unrelaxed): 2.243120354135499 Unrelaxed Cell Volume: 15894.945576499453 Relaxed Cell Volume: 15883.534523672282 Relaxation Volume: 11.411052827170352 Relaxed Cell Vector: [22.6117155418089, -11.305857155990093, 19.58231952877386, -1.22263574716499e-08, -1.1023098529688818e-06, 35.871492450102494] Unrelaxed Cell Vector: [22.399999869614874, -11.199999934807437, 19.39896893185459, 0.0, 0.0, 36.5790466126441] Relaxed Cell: [[ 2.26117155e+01 0.00000000e+00 0.00000000e+00] [-1.13058572e+01 1.95823195e+01 0.00000000e+00] [-1.22263575e-08 -1.10230985e-06 3.58714925e+01]] Unrelaxed Cell: [[ 22.39999987 0. 0. ] [-11.19999993 19.39896893 0. ] [ 0. 0. 36.57904661]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.243120354134817, 2.243120354135499, 2.243120354135499] Formation Energy By Size: [1.1323066958477739, 0.4275821638821071, -0.5553983723057172] Relaxation Volume By Size: [9.117504153347909, 10.071101534322224, 11.411052827170352] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.24312035 2.24312035] Fitting Results: (array([ 2.24312035e+00, -2.02365938e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1323067 0.42758216] Fitting Results: (array([ -0.54044604, 209.0940919 ]), 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: [ 9.11750415 10.07110153] Fitting Results: (array([ 11.38098805, -282.93548666]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.24312035 2.24312035] Fitting Results: (array([2.24312035e+00, 2.70948303e-18]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ 0.42758216 -0.55539837] Fitting Results: (array([ -2.22723928, 573.4414328 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [10.07110153 11.41105283] Fitting Results: (array([ 13.6900251 , -781.68749122]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.24312035 2.24312035 2.24312035] Fitting Results: (array([ 2.24312035e+00, -1.43672510e-10]), array([3.4066728e-26]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ 1.1323067 0.42758216 -0.55539837] Fitting Results: (array([ -1.29663136, 314.85100578]), array([0.11035905]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ 9.11750415 10.07110153 11.41105283] Fitting Results: (array([ 12.41612375, -427.70523484]), array([0.20679786]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.24312035 2.24312035 2.24312035] Fitting Results: (array([ 2.24312035e+00, 1.08569299e-09, -5.24080219e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ 1.1323067 0.42758216 -0.55539837] Fitting Results: (array([-3.99565156e+00, 2.52753699e+03, -9.43271106e+03]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ 9.11750415 10.07110153 11.41105283] Fitting Results: (array([ 16.11078976, -3456.63243798, 12912.35868421]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.24312035 2.24312035 2.24312035] Fitting Results: (array([ 2.24312035e+00, 4.95263604e-10, -1.22857840e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ 1.1323067 0.42758216 -0.55539837] Fitting Results: (array([-3.51040483e+00, 1.46484667e+03, -2.21126932e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ 9.11750415 10.07110153 11.41105283] Fitting Results: (array([ 1.54465396e+01, -2.00192461e+03, 3.02698794e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.24312035 2.24312035 2.24312035] Fitting Results: (array([ 2.24312035e+00, 3.00392047e-10, -3.98129611e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ 1.1323067 0.42758216 -0.55539837] Fitting Results: (array([-3.19443725e+00, 1.11410509e+03, -7.16577626e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ 9.11750415 10.07110153 11.41105283] Fitting Results: (array([ 1.50140142e+01, -1.52179742e+03, 9.80917073e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[2.243120354136436, 2.2431203541354994], [2.2431203541360163], [2.2431203541345157], [2.2431203541347853], [2.243120354134962]] Formation Energy Fits By Size: [[-0.5404460393674346, -2.227239284247213], [-1.2966313551633324], [-3.995651557105043], [-3.510404833332029], [-3.1944372457608434]] Relaxation Volume Fits By Size: [[11.38098804664958, 13.690025104770317], [12.416123752984417], [16.110789762477534], [15.446539611533032], [15.014014243601013]] [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" 2.2431203541354994 "source-unit" "eV" "source-std-uncert-value" 9.941589269146838e-06 } "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" [ "hcp" ] } "host-a" { "source-value" 3.199999981373553 "source-unit" "angstrom" } "host-b" { "source-value" 3.1999999813735527 "source-unit" "angstrom" } "host-c" { "source-value" 5.225578087520586 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.3600000000573 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.199999981373553 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1999999813735527 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.225578087520586 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "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" -2.227239284247213 "source-unit" "eV" "source-std-uncert-value" 1.768412272885775 } "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" [ "hcp" ] } "host-a" { "source-value" 3.199999981373553 "source-unit" "angstrom" } "host-b" { "source-value" 3.1999999813735527 "source-unit" "angstrom" } "host-c" { "source-value" 5.225578087520586 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.3600000000573 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.199999981373553 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1999999813735527 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.225578087520586 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 13.690025104770317 "source-unit" "angstrom^3" "source-std-uncert-value" 2.4207656240270072 } "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" [ "hcp" ] } "host-a" { "source-value" 3.199999981373553 "source-unit" "angstrom" } "host-b" { "source-value" 3.1999999813735527 "source-unit" "angstrom" } "host-c" { "source-value" 5.225578087520586 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } } ]