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: Si diamond ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000 [5.426835507154466] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.28050652 0. 0. ] [ 0. 16.28050652 0. ] [ 0. 0. 16.28050652]] Unrelaxed Cell Vector: [16.280506521463398, 0.0, 16.280506521463398, 0.0, 0.0, 16.280506521463398] Unrelaxed Cell Energy: -1023.9383807135204 Energy of Unrelaxed Cell With Vacancy: -1023.9383807135204 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:43 -1019.355932* 0.5476 FIRE: 1 16:19:43 -1019.398955* 0.4519 FIRE: 2 16:19:43 -1019.451675* 0.2759 FIRE: 3 16:19:43 -1019.475922* 0.1584 FIRE: 4 16:19:43 -1019.467138* 0.2592 FIRE: 5 16:19:43 -1019.470175* 0.2408 FIRE: 6 16:19:43 -1019.475435* 0.2054 FIRE: 7 16:19:43 -1019.481527* 0.1558 FIRE: 8 16:19:43 -1019.486894* 0.0958 FIRE: 9 16:19:43 -1019.490287* 0.0591 FIRE: 10 16:19:43 -1019.491251* 0.0534 FIRE: 11 16:19:43 -1019.491298* 0.0529 FIRE: 12 16:19:43 -1019.491390* 0.0518 FIRE: 13 16:19:43 -1019.491522* 0.0502 FIRE: 14 16:19:43 -1019.491688* 0.0481 FIRE: 15 16:19:43 -1019.491881* 0.0456 FIRE: 16 16:19:43 -1019.492091* 0.0426 FIRE: 17 16:19:43 -1019.492312* 0.0394 FIRE: 18 16:19:43 -1019.492559* 0.0355 FIRE: 19 16:19:43 -1019.492826* 0.0310 FIRE: 20 16:19:43 -1019.493106* 0.0260 FIRE: 21 16:19:43 -1019.493394* 0.0230 FIRE: 22 16:19:43 -1019.493691* 0.0263 FIRE: 23 16:19:43 -1019.494008* 0.0282 FIRE: 24 16:19:43 -1019.494358* 0.0278 FIRE: 25 16:19:43 -1019.494742* 0.0246 FIRE: 26 16:19:43 -1019.495134* 0.0181 FIRE: 27 16:19:43 -1019.495472* 0.0146 FIRE: 28 16:19:43 -1019.495684* 0.0117 FIRE: 29 16:19:43 -1019.495769* 0.0132 FIRE: 30 16:19:43 -1019.495779* 0.0126 FIRE: 31 16:19:43 -1019.495797* 0.0115 FIRE: 32 16:19:43 -1019.495820* 0.0098 FIRE: 33 16:19:43 -1019.495846* 0.0078 FIRE: 34 16:19:43 -1019.495872* 0.0060 FIRE: 35 16:19:43 -1019.495894* 0.0058 FIRE: 36 16:19:43 -1019.495912* 0.0067 FIRE: 37 16:19:43 -1019.495928* 0.0073 FIRE: 38 16:19:43 -1019.495942* 0.0076 FIRE: 39 16:19:43 -1019.495958* 0.0073 FIRE: 40 16:19:43 -1019.495977* 0.0063 FIRE: 41 16:19:43 -1019.495997* 0.0046 FIRE: 42 16:19:43 -1019.496013* 0.0020 FIRE: 43 16:19:43 -1019.496015* 0.0036 FIRE: 44 16:19:43 -1019.496016* 0.0035 FIRE: 45 16:19:43 -1019.496017* 0.0033 FIRE: 46 16:19:43 -1019.496018* 0.0030 FIRE: 47 16:19:43 -1019.496019* 0.0027 FIRE: 48 16:19:43 -1019.496021* 0.0023 FIRE: 49 16:19:43 -1019.496022* 0.0019 FIRE: 50 16:19:43 -1019.496024* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.300957 Iterations: 497 Function evaluations: 851 Current VFE: -0.3009574087651572 Energy of Supercell: -1023.9383807135204 Unrelaxed Cell Volume: 4315.227907445393 Current Relaxed Cell Volume: 4308.85896600798 Current Relaxation Volume: 6.368941437413014 Current Cell: [[1.62724930e+01 0.00000000e+00 0.00000000e+00] [2.94740540e-07 1.62724930e+01 0.00000000e+00] [1.79244496e-08 2.71662851e-07 1.62724930e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:45 -1019.498883* 0.0125 FIRE: 1 16:19:45 -1019.498890* 0.0113 FIRE: 2 16:19:45 -1019.498901* 0.0092 FIRE: 3 16:19:45 -1019.498913* 0.0065 FIRE: 4 16:19:45 -1019.498925* 0.0039 FIRE: 5 16:19:45 -1019.498935* 0.0037 FIRE: 6 16:19:45 -1019.498944* 0.0028 FIRE: 7 16:19:45 -1019.498950* 0.0020 FIRE: 8 16:19:45 -1019.498954* 0.0016 FIRE: 9 16:19:45 -1019.498955* 0.0016 FIRE: 10 16:19:45 -1019.498955* 0.0015 FIRE: 11 16:19:45 -1019.498956* 0.0013 FIRE: 12 16:19:45 -1019.498956* 0.0012 FIRE: 13 16:19:45 -1019.498957* 0.0013 FIRE: 14 16:19:45 -1019.498957* 0.0013 FIRE: 15 16:19:45 -1019.498957* 0.0013 FIRE: 16 16:19:45 -1019.498958* 0.0012 FIRE: 17 16:19:45 -1019.498958* 0.0010 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.301034 Iterations: 148 Function evaluations: 339 Current VFE: -0.301034136253179 Energy of Supercell: -1023.9383807135204 Unrelaxed Cell Volume: 4315.227907445393 Current Relaxed Cell Volume: 4308.715849505144 Current Relaxation Volume: 6.512057940248269 Current Cell: [[1.62723127e+01 0.00000000e+00 0.00000000e+00] [2.92594391e-07 1.62723128e+01 0.00000000e+00] [1.79574812e-08 2.78909439e-07 1.62723129e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:46 -1019.498959* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.301034 Iterations: 126 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:47 -1019.498959* 0.0007 FIRE: 1 16:19:47 -1019.498959* 0.0006 FIRE: 2 16:19:47 -1019.498960* 0.0004 FIRE: 3 16:19:47 -1019.498960* 0.0002 FIRE: 4 16:19:47 -1019.498960* 0.0003 FIRE: 5 16:19:47 -1019.498960* 0.0004 FIRE: 6 16:19:47 -1019.498960* 0.0003 FIRE: 7 16:19:47 -1019.498960* 0.0001 FIRE: 8 16:19:47 -1019.498960* 0.0001 FIRE: 9 16:19:47 -1019.498960* 0.0001 FIRE: 10 16:19:47 -1019.498960* 0.0001 FIRE: 11 16:19:47 -1019.498960* 0.0001 FIRE: 12 16:19:47 -1019.498960* 0.0001 FIRE: 13 16:19:47 -1019.498960* 0.0001 FIRE: 14 16:19:47 -1019.498960* 0.0001 FIRE: 15 16:19:47 -1019.498960* 0.0001 FIRE: 16 16:19:47 -1019.498960* 0.0001 FIRE: 17 16:19:47 -1019.498960* 0.0001 FIRE: 18 16:19:47 -1019.498960* 0.0001 FIRE: 19 16:19:47 -1019.498960* 0.0000 FIRE: 20 16:19:47 -1019.498960* 0.0000 Optimization terminated successfully. Current function value: -0.301035 Iterations: 184 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): -0.30103463185594137 Vacancy Formation Energy (unrelaxed): -0.15800687290709448 Unrelaxed Cell Volume: 4315.227907445393 Relaxed Cell Volume: 4308.715849505144 Relaxation Volume: 6.512057940248269 Relaxed Cell Vector: [16.27231771621514, 2.951512198479877e-07, 16.272317683839105, 1.825768197419957e-08, 2.7713509428825304e-07, 16.272317776502963] Unrelaxed Cell Vector: [16.280506521463398, 0.0, 16.280506521463398, 0.0, 0.0, 16.280506521463398] Relaxed Cell: [[1.62723177e+01 0.00000000e+00 0.00000000e+00] [2.95151220e-07 1.62723177e+01 0.00000000e+00] [1.82576820e-08 2.77135094e-07 1.62723178e+01]] Unrelaxed Cell: [[16.28050652 0. 0. ] [ 0. 16.28050652 0. ] [ 0. 0. 16.28050652]] Supercell Size: 4 Unrelaxed Cell: [[21.70734203 0. 0. ] [ 0. 21.70734203 0. ] [ 0. 0. 21.70734203]] Unrelaxed Cell Vector: [21.707342028617862, 0.0, 21.707342028617862, 0.0, 0.0, 21.707342028617862] Unrelaxed Cell Energy: -2427.1131987283193 Energy of Unrelaxed Cell With Vacancy: -2427.1131987283193 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:48 -2422.530750* 0.5476 FIRE: 1 16:19:48 -2422.573773* 0.4519 FIRE: 2 16:19:48 -2422.626493* 0.2759 FIRE: 3 16:19:48 -2422.650740* 0.1584 FIRE: 4 16:19:48 -2422.641956* 0.2592 FIRE: 5 16:19:48 -2422.644994* 0.2408 FIRE: 6 16:19:48 -2422.650254* 0.2054 FIRE: 7 16:19:48 -2422.656345* 0.1558 FIRE: 8 16:19:48 -2422.661713* 0.0958 FIRE: 9 16:19:48 -2422.665108* 0.0591 FIRE: 10 16:19:48 -2422.666076* 0.0534 FIRE: 11 16:19:48 -2422.666124* 0.0529 FIRE: 12 16:19:48 -2422.666216* 0.0518 FIRE: 13 16:19:48 -2422.666349* 0.0502 FIRE: 14 16:19:48 -2422.666517* 0.0481 FIRE: 15 16:19:48 -2422.666712* 0.0456 FIRE: 16 16:19:48 -2422.666925* 0.0427 FIRE: 17 16:19:48 -2422.667150* 0.0395 FIRE: 18 16:19:48 -2422.667402* 0.0356 FIRE: 19 16:19:48 -2422.667675* 0.0312 FIRE: 20 16:19:48 -2422.667965* 0.0262 FIRE: 21 16:19:48 -2422.668267* 0.0231 FIRE: 22 16:19:48 -2422.668584* 0.0264 FIRE: 23 16:19:48 -2422.668928* 0.0283 FIRE: 24 16:19:48 -2422.669313* 0.0280 FIRE: 25 16:19:48 -2422.669746* 0.0249 FIRE: 26 16:19:48 -2422.670201* 0.0185 FIRE: 27 16:19:48 -2422.670619* 0.0151 FIRE: 28 16:19:48 -2422.670929* 0.0125 FIRE: 29 16:19:48 -2422.671124* 0.0135 FIRE: 30 16:19:48 -2422.671257* 0.0139 FIRE: 31 16:19:48 -2422.671338* 0.0115 FIRE: 32 16:19:48 -2422.671349* 0.0111 FIRE: 33 16:19:48 -2422.671371* 0.0103 FIRE: 34 16:19:48 -2422.671400* 0.0103 FIRE: 35 16:19:48 -2422.671436* 0.0103 FIRE: 36 16:19:48 -2422.671473* 0.0101 FIRE: 37 16:19:48 -2422.671512* 0.0098 FIRE: 38 16:19:48 -2422.671550* 0.0093 FIRE: 39 16:19:48 -2422.671591* 0.0084 FIRE: 40 16:19:48 -2422.671633* 0.0071 FIRE: 41 16:19:48 -2422.671676* 0.0052 FIRE: 42 16:19:48 -2422.671716* 0.0027 FIRE: 43 16:19:48 -2422.671746* 0.0017 FIRE: 44 16:19:48 -2422.671761* 0.0028 FIRE: 45 16:19:48 -2422.671766* 0.0037 FIRE: 46 16:19:48 -2422.671768* 0.0036 FIRE: 47 16:19:48 -2422.671770* 0.0033 FIRE: 48 16:19:48 -2422.671773* 0.0030 FIRE: 49 16:19:48 -2422.671777* 0.0027 FIRE: 50 16:19:48 -2422.671781* 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.300260 Iterations: 444 Function evaluations: 780 Current VFE: -0.30026021032881545 Energy of Supercell: -2427.1131987283193 Unrelaxed Cell Volume: 10228.68837320388 Current Relaxed Cell Volume: 10222.286823353494 Current Relaxation Volume: 6.4015498503868 Current Cell: [[ 2.17028130e+01 0.00000000e+00 0.00000000e+00] [-1.42937228e-07 2.17028122e+01 0.00000000e+00] [ 1.96592281e-07 1.30180330e-07 2.17028126e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:51 -2422.673003* 0.0033 FIRE: 1 16:19:51 -2422.673006* 0.0030 FIRE: 2 16:19:51 -2422.673011* 0.0025 FIRE: 3 16:19:51 -2422.673018* 0.0019 FIRE: 4 16:19:51 -2422.673024* 0.0013 FIRE: 5 16:19:51 -2422.673030* 0.0013 FIRE: 6 16:19:51 -2422.673036* 0.0010 FIRE: 7 16:19:51 -2422.673040* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.300297 Iterations: 157 Function evaluations: 345 Current VFE: -0.3002967098514091 Energy of Supercell: -2427.1131987283193 Unrelaxed Cell Volume: 10228.68837320388 Current Relaxed Cell Volume: 10222.256133701912 Current Relaxation Volume: 6.43223950196807 Current Cell: [[ 2.17027908e+01 0.00000000e+00 0.00000000e+00] [-1.42116948e-07 2.17027911e+01 0.00000000e+00] [ 1.99982226e-07 1.34341247e-07 2.17027908e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:53 -2422.673040* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.300297 Iterations: 115 Function evaluations: 271 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:54 -2422.673040* 0.0010 FIRE: 1 16:19:54 -2422.673040* 0.0009 FIRE: 2 16:19:54 -2422.673041* 0.0008 FIRE: 3 16:19:54 -2422.673043* 0.0007 FIRE: 4 16:19:54 -2422.673044* 0.0007 FIRE: 5 16:19:54 -2422.673045* 0.0008 FIRE: 6 16:19:54 -2422.673047* 0.0008 FIRE: 7 16:19:54 -2422.673048* 0.0006 FIRE: 8 16:19:54 -2422.673049* 0.0004 FIRE: 9 16:19:54 -2422.673050* 0.0003 FIRE: 10 16:19:54 -2422.673051* 0.0002 FIRE: 11 16:19:54 -2422.673051* 0.0003 FIRE: 12 16:19:54 -2422.673051* 0.0003 FIRE: 13 16:19:54 -2422.673051* 0.0003 FIRE: 14 16:19:54 -2422.673051* 0.0002 FIRE: 15 16:19:54 -2422.673052* 0.0002 FIRE: 16 16:19:54 -2422.673052* 0.0001 FIRE: 17 16:19:54 -2422.673052* 0.0001 FIRE: 18 16:19:54 -2422.673052* 0.0001 FIRE: 19 16:19:54 -2422.673052* 0.0001 FIRE: 20 16:19:54 -2422.673052* 0.0001 Optimization terminated successfully. Current function value: -0.300308 Iterations: 167 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): -0.3003082972127231 Vacancy Formation Energy (unrelaxed): -0.1580068729076629 Unrelaxed Cell Volume: 10228.68837320388 Relaxed Cell Volume: 10222.256133701912 Relaxation Volume: 6.43223950196807 Relaxed Cell Vector: [21.702776521778727, -1.4157215802784603e-07, 21.702777061373844, 2.0594568085555626e-07, 1.3380312477091348e-07, 21.70277686643217] Unrelaxed Cell Vector: [21.707342028617862, 0.0, 21.707342028617862, 0.0, 0.0, 21.707342028617862] Relaxed Cell: [[ 2.17027765e+01 0.00000000e+00 0.00000000e+00] [-1.41572158e-07 2.17027771e+01 0.00000000e+00] [ 2.05945681e-07 1.33803125e-07 2.17027769e+01]] Unrelaxed Cell: [[21.70734203 0. 0. ] [ 0. 21.70734203 0. ] [ 0. 0. 21.70734203]] Supercell Size: 5 Unrelaxed Cell: [[27.13417754 0. 0. ] [ 0. 27.13417754 0. ] [ 0. 0. 27.13417754]] Unrelaxed Cell Vector: [27.134177535772327, 0.0, 27.134177535772327, 0.0, 0.0, 27.134177535772327] Unrelaxed Cell Energy: -4740.455466266478 Energy of Unrelaxed Cell With Vacancy: -4740.455466266478 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:56 -4735.873018* 0.5476 FIRE: 1 16:19:56 -4735.916041* 0.4519 FIRE: 2 16:19:56 -4735.968761* 0.2759 FIRE: 3 16:19:56 -4735.993007* 0.1584 FIRE: 4 16:19:56 -4735.984223* 0.2592 FIRE: 5 16:19:56 -4735.987261* 0.2408 FIRE: 6 16:19:56 -4735.992521* 0.2054 FIRE: 7 16:19:56 -4735.998613* 0.1558 FIRE: 8 16:19:56 -4736.003980* 0.0958 FIRE: 9 16:19:56 -4736.007375* 0.0591 FIRE: 10 16:19:56 -4736.008344* 0.0534 FIRE: 11 16:19:56 -4736.008391* 0.0529 FIRE: 12 16:19:56 -4736.008484* 0.0518 FIRE: 13 16:19:56 -4736.008617* 0.0502 FIRE: 14 16:19:56 -4736.008785* 0.0481 FIRE: 15 16:19:56 -4736.008979* 0.0456 FIRE: 16 16:19:56 -4736.009193* 0.0427 FIRE: 17 16:19:56 -4736.009417* 0.0395 FIRE: 18 16:19:56 -4736.009669* 0.0356 FIRE: 19 16:19:56 -4736.009943* 0.0312 FIRE: 20 16:19:56 -4736.010233* 0.0262 FIRE: 21 16:19:56 -4736.010534* 0.0231 FIRE: 22 16:19:56 -4736.010852* 0.0264 FIRE: 23 16:19:56 -4736.011196* 0.0283 FIRE: 24 16:19:56 -4736.011582* 0.0280 FIRE: 25 16:19:56 -4736.012015* 0.0249 FIRE: 26 16:19:56 -4736.012472* 0.0186 FIRE: 27 16:19:56 -4736.012894* 0.0151 FIRE: 28 16:19:56 -4736.013212* 0.0125 FIRE: 29 16:19:56 -4736.013423* 0.0135 FIRE: 30 16:19:56 -4736.013583* 0.0140 FIRE: 31 16:19:56 -4736.013706* 0.0117 FIRE: 32 16:19:56 -4736.013747* 0.0159 FIRE: 33 16:19:56 -4736.013763* 0.0154 FIRE: 34 16:19:56 -4736.013794* 0.0145 FIRE: 35 16:19:56 -4736.013835* 0.0133 FIRE: 36 16:19:56 -4736.013884* 0.0118 FIRE: 37 16:19:56 -4736.013935* 0.0101 FIRE: 38 16:19:56 -4736.013987* 0.0083 FIRE: 39 16:19:56 -4736.014039* 0.0065 FIRE: 40 16:19:56 -4736.014094* 0.0050 FIRE: 41 16:19:56 -4736.014151* 0.0041 FIRE: 42 16:19:56 -4736.014204* 0.0027 FIRE: 43 16:19:56 -4736.014245* 0.0021 FIRE: 44 16:19:56 -4736.014270* 0.0033 FIRE: 45 16:19:56 -4736.014282* 0.0039 FIRE: 46 16:19:56 -4736.014286* 0.0038 FIRE: 47 16:19:56 -4736.014288* 0.0038 FIRE: 48 16:19:56 -4736.014291* 0.0037 FIRE: 49 16:19:56 -4736.014297* 0.0035 FIRE: 50 16:19:56 -4736.014303* 0.0034 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.299922 Iterations: 346 Function evaluations: 630 Current VFE: -0.2999217573014903 Energy of Supercell: -4740.455466266478 Unrelaxed Cell Volume: 19977.90697891381 Current Relaxed Cell Volume: 19971.491763671973 Current Relaxation Volume: 6.41521524183554 Current Cell: [[ 2.71312729e+01 0.00000000e+00 0.00000000e+00] [-2.90418956e-07 2.71312730e+01 0.00000000e+00] [ 2.74528537e-08 9.13886235e-08 2.71312726e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:01 -4736.014933* 0.0034 FIRE: 1 16:20:01 -4736.014938* 0.0032 FIRE: 2 16:20:01 -4736.014947* 0.0028 FIRE: 3 16:20:01 -4736.014958* 0.0023 FIRE: 4 16:20:01 -4736.014969* 0.0016 FIRE: 5 16:20:01 -4736.014980* 0.0011 FIRE: 6 16:20:01 -4736.014989* 0.0011 FIRE: 7 16:20:01 -4736.014995* 0.0010 FIRE: 8 16:20:01 -4736.015001* 0.0011 FIRE: 9 16:20:01 -4736.015006* 0.0014 FIRE: 10 16:20:01 -4736.015012* 0.0014 FIRE: 11 16:20:01 -4736.015018* 0.0011 FIRE: 12 16:20:01 -4736.015024* 0.0007 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.300013 Iterations: 141 Function evaluations: 322 Current VFE: -0.3000127533714476 Energy of Supercell: -4740.455466266478 Unrelaxed Cell Volume: 19977.90697891381 Current Relaxed Cell Volume: 19971.4760506153 Current Relaxation Volume: 6.430928298508661 Current Cell: [[ 2.71312656e+01 0.00000000e+00 0.00000000e+00] [-2.87857780e-07 2.71312656e+01 0.00000000e+00] [ 2.80708136e-08 9.20443936e-08 2.71312659e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:03 -4736.015024* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.300013 Iterations: 118 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:05 -4736.015024* 0.0007 FIRE: 1 16:20:05 -4736.015024* 0.0007 FIRE: 2 16:20:05 -4736.015024* 0.0005 FIRE: 3 16:20:05 -4736.015025* 0.0004 FIRE: 4 16:20:05 -4736.015026* 0.0003 FIRE: 5 16:20:05 -4736.015027* 0.0002 FIRE: 6 16:20:05 -4736.015027* 0.0002 FIRE: 7 16:20:05 -4736.015027* 0.0001 FIRE: 8 16:20:05 -4736.015027* 0.0002 FIRE: 9 16:20:05 -4736.015027* 0.0002 FIRE: 10 16:20:05 -4736.015027* 0.0002 FIRE: 11 16:20:05 -4736.015027* 0.0002 FIRE: 12 16:20:05 -4736.015027* 0.0002 FIRE: 13 16:20:05 -4736.015027* 0.0001 FIRE: 14 16:20:05 -4736.015027* 0.0001 FIRE: 15 16:20:05 -4736.015027* 0.0001 FIRE: 16 16:20:05 -4736.015027* 0.0001 FIRE: 17 16:20:05 -4736.015027* 0.0001 FIRE: 18 16:20:05 -4736.015027* 0.0001 FIRE: 19 16:20:05 -4736.015027* 0.0000 FIRE: 20 16:20:05 -4736.015027* 0.0000 Optimization terminated successfully. Current function value: -0.300016 Iterations: 147 Function evaluations: 385 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): -0.3000164766799571 Vacancy Formation Energy (unrelaxed): -0.15800687290447968 Unrelaxed Cell Volume: 19977.90697891381 Relaxed Cell Volume: 19971.4760506153 Relaxation Volume: 6.430928298508661 Relaxed Cell Vector: [27.13126499233735, -2.914970777832833e-07, 27.13126626371185, 2.8503699297826302e-08, 9.38256234314371e-08, 27.131265483089738] Unrelaxed Cell Vector: [27.134177535772327, 0.0, 27.134177535772327, 0.0, 0.0, 27.134177535772327] Relaxed Cell: [[ 2.71312650e+01 0.00000000e+00 0.00000000e+00] [-2.91497078e-07 2.71312663e+01 0.00000000e+00] [ 2.85036993e-08 9.38256234e-08 2.71312655e+01]] Unrelaxed Cell: [[27.13417754 0. 0. ] [ 0. 27.13417754 0. ] [ 0. 0. 27.13417754]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [-0.15800687290709448, -0.1580068729076629, -0.15800687290447968] Formation Energy By Size: [-0.30103463185594137, -0.3003082972127231, -0.3000164766799571] Relaxation Volume By Size: [6.512057940248269, 6.43223950196807, 6.430928298508661] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-0.15800687 -0.15800687] Fitting Results: (array([-1.58006873e-01, 2.65482469e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-0.30103463 -0.3003083 ] Fitting Results: (array([-0.29977827, -0.03392179]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [6.51205794 6.4322395 ] Fitting Results: (array([6.37399361, 3.72773679]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-0.15800687 -0.15800687] Fitting Results: (array([-1.58006873e-01, -4.17469567e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-0.3003083 -0.30001648] Fitting Results: (array([-0.2997103 , -0.03827155]), 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: [6.4322395 6.4309283] Fitting Results: (array([6.42955261, 0.17196111]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-0.15800687 -0.15800687 -0.15800687] Fitting Results: (array([-1.58006873e-01, -6.47359456e-11]), array([3.86491032e-24]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-0.30103463 -0.3003083 -0.30001648] Fitting Results: (array([-0.29974913, -0.03481604]), array([3.70903665e-10]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [6.51205794 6.4322395 6.4309283 ] Fitting Results: (array([6.39781285, 2.99672096]), array([0.00024786]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [-0.15800687 -0.15800687 -0.15800687] Fitting Results: (array([-1.58006873e-01, -1.88225002e-09, 4.84289426e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [-0.30103463 -0.3003083 -0.30001648] Fitting Results: (array([-0.29967142, -0.0526209 , 0.04744231]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [6.51205794 6.4322395 6.4309283 ] Fitting Results: (array([ 6.46134152, -11.55814651, 38.78246964]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [-0.15800687 -0.15800687 -0.15800687] Fitting Results: (array([-1.58006873e-01, -1.04966074e-09, 7.34192358e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [-0.30103463 -0.3003083 -0.30001648] Fitting Results: (array([-0.29968378, -0.04446463, 0.07192348]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [6.51205794 6.4322395 6.4309283 ] Fitting Results: (array([ 6.45123929, -4.89067322, 58.79499175]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [-0.15800687 -0.15800687 -0.15800687] Fitting Results: (array([-1.58006873e-01, -7.78735908e-10, 1.52915526e-08]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [-0.30103463 -0.3003083 -0.30001648] Fitting Results: (array([-0.29969158, -0.04181058, 0.14980021]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [6.51205794 6.4322395 6.4309283 ] Fitting Results: (array([ 6.44485968, -2.72107513, 122.45656054]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[-0.15800687290807763, -0.1580068729011398], [-0.15800687290510337], [-0.15800687289717033], [-0.1580068728984318], [-0.1580068728992284]] Formation Energy Fits By Size: [[-0.29977826922983397, -0.2997103043177106], [-0.2997491313362571], [-0.2996714171772692], [-0.29968377516407263], [-0.29969157929090134]] Relaxation Volume Fits By Size: [[6.373993614574408, 6.4295526096332125], [6.397812847686079], [6.461341519177171], [6.451239286917824], [6.4448596797004365]] [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" -0.1580068729011398 "source-unit" "eV" "source-std-uncert-value" 3.7233085095088667e-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" [ "diamond" ] } "host-a" { "source-value" 5.426835507154466 "source-unit" "angstrom" } "host-b" { "source-value" 5.426835507154466 "source-unit" "angstrom" } "host-c" { "source-value" 5.426835507154466 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.740455466266332 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.426835507154466 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.426835507154466 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.426835507154466 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" -0.2997103043177106 "source-unit" "eV" "source-std-uncert-value" 3.906498071121983e-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" [ "diamond" ] } "host-a" { "source-value" 5.426835507154466 "source-unit" "angstrom" } "host-b" { "source-value" 5.426835507154466 "source-unit" "angstrom" } "host-c" { "source-value" 5.426835507154466 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.740455466266332 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.426835507154466 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.426835507154466 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.426835507154466 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.4295526096332125 "source-unit" "angstrom^3" "source-std-uncert-value" 0.03179017051614508 } "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" [ "diamond" ] } "host-a" { "source-value" 5.426835507154466 "source-unit" "angstrom" } "host-b" { "source-value" 5.426835507154466 "source-unit" "angstrom" } "host-c" { "source-value" 5.426835507154466 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]