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: Cr bcc EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 [2.938573092222214] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.69286546 0. 0. ] [ 0. 14.69286546 0. ] [ 0. 0. 14.69286546]] Unrelaxed Cell Vector: [14.69286546111107, 0.0, 14.69286546111107, 0.0, 0.0, 14.69286546111107] Unrelaxed Cell Energy: -880.6775640005992 Energy of Unrelaxed Cell With Vacancy: -880.6775640005992 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:31 -875.096440* 0.5094 FIRE: 1 16:55:31 -875.116424* 0.4636 FIRE: 2 16:55:31 -875.149605* 0.3768 FIRE: 3 16:55:31 -875.185456* 0.2582 FIRE: 4 16:55:31 -875.214740* 0.1651 FIRE: 5 16:55:31 -875.234598* 0.1609 FIRE: 6 16:55:31 -875.249790* 0.1495 FIRE: 7 16:55:31 -875.267493* 0.1566 FIRE: 8 16:55:31 -875.294901* 0.1638 FIRE: 9 16:55:31 -875.333693* 0.1242 FIRE: 10 16:55:31 -875.382736* 0.1142 FIRE: 11 16:55:31 -875.445398* 0.1225 FIRE: 12 16:55:31 -875.534875* 0.1391 FIRE: 13 16:55:31 -875.666127* 0.1529 FIRE: 14 16:55:31 -875.841633* 0.1614 FIRE: 15 16:55:31 -876.021275* 0.1597 FIRE: 16 16:55:31 -876.197998* 0.1455 FIRE: 17 16:55:31 -876.362849* 0.1222 FIRE: 18 16:55:31 -876.508563* 0.0918 FIRE: 19 16:55:31 -876.627102* 0.0878 FIRE: 20 16:55:31 -876.714100* 0.0800 FIRE: 21 16:55:31 -876.773690* 0.0592 FIRE: 22 16:55:31 -876.809674* 0.0792 FIRE: 23 16:55:31 -876.825669* 0.0801 FIRE: 24 16:55:31 -876.844144* 0.0647 FIRE: 25 16:55:31 -876.872131* 0.0501 FIRE: 26 16:55:31 -876.902155* 0.0461 FIRE: 27 16:55:31 -876.927261* 0.0278 FIRE: 28 16:55:31 -876.942277* 0.0247 FIRE: 29 16:55:31 -876.946880* 0.0242 FIRE: 30 16:55:31 -876.947362* 0.0228 FIRE: 31 16:55:31 -876.948190* 0.0203 FIRE: 32 16:55:31 -876.949188* 0.0189 FIRE: 33 16:55:31 -876.950262* 0.0183 FIRE: 34 16:55:31 -876.951421* 0.0172 FIRE: 35 16:55:31 -876.952683* 0.0154 FIRE: 36 16:55:31 -876.953978* 0.0129 FIRE: 37 16:55:31 -876.955288* 0.0128 FIRE: 38 16:55:31 -876.956431* 0.0133 FIRE: 39 16:55:31 -876.957283* 0.0157 FIRE: 40 16:55:31 -876.957749* 0.0100 FIRE: 41 16:55:31 -876.957803* 0.0084 FIRE: 42 16:55:31 -876.957829* 0.0071 FIRE: 43 16:55:31 -876.957875* 0.0051 FIRE: 44 16:55:31 -876.957931* 0.0045 FIRE: 45 16:55:31 -876.957993* 0.0043 FIRE: 46 16:55:31 -876.958059* 0.0046 FIRE: 47 16:55:31 -876.958131* 0.0051 FIRE: 48 16:55:31 -876.958208* 0.0049 FIRE: 49 16:55:31 -876.958294* 0.0040 FIRE: 50 16:55:31 -876.958377* 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -15.954636 Iterations: 218 Function evaluations: 449 Current VFE: -15.954635510499998 Energy of Supercell: -880.6775640005992 Unrelaxed Cell Volume: 3171.9001368738627 Current Relaxed Cell Volume: 3088.1030245012003 Current Relaxation Volume: 83.79711237266247 Current Cell: [[1.55592175e+01 0.00000000e+00 0.00000000e+00] [1.97428256e-04 1.27560498e+01 0.00000000e+00] [1.60800000e-04 2.13603657e-04 1.55592201e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:33 -893.109489* 1.9267 FIRE: 1 16:55:33 -893.998667* 1.5248 FIRE: 2 16:55:33 -895.399163* 0.8962 FIRE: 3 16:55:33 -896.601789* 0.8171 FIRE: 4 16:55:33 -897.576792* 0.7724 FIRE: 5 16:55:33 -898.416715* 0.7406 FIRE: 6 16:55:33 -899.166017* 0.7023 FIRE: 7 16:55:33 -899.823496* 0.6436 FIRE: 8 16:55:33 -900.365640* 0.5557 FIRE: 9 16:55:33 -900.768022* 0.5535 FIRE: 10 16:55:33 -901.030951* 0.5183 FIRE: 11 16:55:33 -901.191995* 0.5047 FIRE: 12 16:55:33 -901.307787* 0.4853 FIRE: 13 16:55:33 -901.417668* 0.4003 FIRE: 14 16:55:33 -901.518993* 0.2661 FIRE: 15 16:55:33 -901.575471* 0.3303 FIRE: 16 16:55:33 -901.618145* 0.2783 FIRE: 17 16:55:33 -901.688906* 0.2203 FIRE: 18 16:55:33 -901.766263* 0.1607 FIRE: 19 16:55:33 -901.831893* 0.1455 FIRE: 20 16:55:33 -901.875883* 0.1316 FIRE: 21 16:55:33 -901.894725* 0.0944 FIRE: 22 16:55:33 -901.889681* 0.0883 FIRE: 23 16:55:33 -901.890659* 0.0858 FIRE: 24 16:55:33 -901.892526* 0.0809 FIRE: 25 16:55:33 -901.895120* 0.0738 FIRE: 26 16:55:33 -901.898220* 0.0648 FIRE: 27 16:55:33 -901.901576* 0.0543 FIRE: 28 16:55:33 -901.904934* 0.0467 FIRE: 29 16:55:33 -901.908067* 0.0398 FIRE: 30 16:55:33 -901.911051* 0.0317 FIRE: 31 16:55:33 -901.913575* 0.0246 FIRE: 32 16:55:33 -901.915323* 0.0207 FIRE: 33 16:55:33 -901.916079* 0.0218 FIRE: 34 16:55:33 -901.915871* 0.0248 FIRE: 35 16:55:33 -901.915929* 0.0244 FIRE: 36 16:55:33 -901.916040* 0.0236 FIRE: 37 16:55:33 -901.916199* 0.0224 FIRE: 38 16:55:33 -901.916395* 0.0208 FIRE: 39 16:55:33 -901.916619* 0.0190 FIRE: 40 16:55:33 -901.916857* 0.0179 FIRE: 41 16:55:33 -901.917097* 0.0167 FIRE: 42 16:55:33 -901.917351* 0.0152 FIRE: 43 16:55:33 -901.917602* 0.0141 FIRE: 44 16:55:33 -901.917829* 0.0155 FIRE: 45 16:55:33 -901.918011* 0.0159 FIRE: 46 16:55:33 -901.918135* 0.0148 FIRE: 47 16:55:33 -901.918202* 0.0119 FIRE: 48 16:55:33 -901.918233* 0.0102 FIRE: 49 16:55:33 -901.918240* 0.0100 FIRE: 50 16:55:33 -901.918254* 0.0097 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -25.463288 Iterations: 184 Function evaluations: 396 Current VFE: -25.46328839495277 Energy of Supercell: -880.6775640005992 Unrelaxed Cell Volume: 3171.9001368738627 Current Relaxed Cell Volume: 3110.395765170766 Current Relaxation Volume: 61.504371703096695 Current Cell: [[1.56982211e+01 0.00000000e+00 0.00000000e+00] [1.94625074e-04 1.26216100e+01 0.00000000e+00] [1.64276109e-04 2.13802160e-04 1.56982215e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:35 -902.618142* 0.1038 FIRE: 1 16:55:35 -902.618751* 0.0942 FIRE: 2 16:55:35 -902.619809* 0.0763 FIRE: 3 16:55:35 -902.621070* 0.0532 FIRE: 4 16:55:35 -902.622307* 0.0345 FIRE: 5 16:55:35 -902.623387* 0.0285 FIRE: 6 16:55:35 -902.624266* 0.0278 FIRE: 7 16:55:35 -902.624931* 0.0285 FIRE: 8 16:55:35 -902.625396* 0.0242 FIRE: 9 16:55:35 -902.625568* 0.0135 FIRE: 10 16:55:35 -902.625586* 0.0130 FIRE: 11 16:55:35 -902.625619* 0.0121 FIRE: 12 16:55:35 -902.625664* 0.0107 FIRE: 13 16:55:35 -902.625713* 0.0089 FIRE: 14 16:55:35 -902.625763* 0.0075 FIRE: 15 16:55:35 -902.625807* 0.0069 FIRE: 16 16:55:35 -902.625843* 0.0059 FIRE: 17 16:55:35 -902.625873* 0.0051 FIRE: 18 16:55:35 -902.625893* 0.0048 FIRE: 19 16:55:35 -902.625901* 0.0034 FIRE: 20 16:55:35 -902.625901* 0.0034 FIRE: 21 16:55:35 -902.625902* 0.0032 FIRE: 22 16:55:35 -902.625903* 0.0031 FIRE: 23 16:55:35 -902.625905* 0.0028 FIRE: 24 16:55:35 -902.625907* 0.0025 FIRE: 25 16:55:35 -902.625909* 0.0022 FIRE: 26 16:55:35 -902.625911* 0.0019 FIRE: 27 16:55:35 -902.625913* 0.0015 FIRE: 28 16:55:35 -902.625915* 0.0013 FIRE: 29 16:55:35 -902.625916* 0.0010 FIRE: 30 16:55:35 -902.625918* 0.0007 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: -25.471123 Iterations: 701 Function evaluations: 1169 Current VFE: -25.471123257788463 Energy of Supercell: -880.6775640005992 Unrelaxed Cell Volume: 3171.9001368738627 Current Relaxed Cell Volume: 3110.6424941526247 Current Relaxation Volume: 61.25764272123797 Current Cell: [[1.56994795e+01 0.00000000e+00 0.00000000e+00] [1.28282649e-06 1.26205882e+01 0.00000000e+00] [7.04445808e-07 1.24850308e-06 1.56994793e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:45 -902.625977* 0.0014 FIRE: 1 16:55:45 -902.625977* 0.0012 FIRE: 2 16:55:45 -902.625978* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -25.471124 Iterations: 128 Function evaluations: 300 Current VFE: -25.471124269312668 Energy of Supercell: -880.6775640005992 Unrelaxed Cell Volume: 3171.9001368738627 Current Relaxed Cell Volume: 3110.642632878006 Current Relaxation Volume: 61.257503995856496 Current Cell: [[1.56994811e+01 0.00000000e+00 0.00000000e+00] [1.26405249e-06 1.26205860e+01 0.00000000e+00] [7.13665996e-07 1.28027101e-06 1.56994812e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:48 -902.625978* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -25.471124 Iterations: 121 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:51 -902.625978* 0.0009 FIRE: 1 16:55:51 -902.625978* 0.0008 FIRE: 2 16:55:51 -902.625979* 0.0007 FIRE: 3 16:55:51 -902.625979* 0.0005 FIRE: 4 16:55:51 -902.625980* 0.0004 FIRE: 5 16:55:51 -902.625980* 0.0004 FIRE: 6 16:55:51 -902.625981* 0.0003 FIRE: 7 16:55:51 -902.625981* 0.0002 FIRE: 8 16:55:51 -902.625982* 0.0002 FIRE: 9 16:55:51 -902.625982* 0.0002 FIRE: 10 16:55:51 -902.625982* 0.0001 FIRE: 11 16:55:51 -902.625982* 0.0001 FIRE: 12 16:55:51 -902.625982* 0.0001 FIRE: 13 16:55:51 -902.625982* 0.0001 FIRE: 14 16:55:51 -902.625982* 0.0001 FIRE: 15 16:55:51 -902.625982* 0.0001 FIRE: 16 16:55:51 -902.625982* 0.0001 FIRE: 17 16:55:51 -902.625982* 0.0001 FIRE: 18 16:55:51 -902.625982* 0.0001 FIRE: 19 16:55:51 -902.625982* 0.0001 FIRE: 20 16:55:51 -902.625982* 0.0001 Optimization terminated successfully. Current function value: -25.471128 Iterations: 199 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -25.471128148270623 Vacancy Formation Energy (unrelaxed): 2.0584137039815005 Unrelaxed Cell Volume: 3171.9001368738627 Relaxed Cell Volume: 3110.642632878006 Relaxation Volume: 61.257503995856496 Relaxed Cell Vector: [15.699490712590382, 1.2696253504618048e-06, 12.620573062769932, 7.373369553768123e-07, 1.2632263836312552e-06, 15.699490789553888] Unrelaxed Cell Vector: [14.69286546111107, 0.0, 14.69286546111107, 0.0, 0.0, 14.69286546111107] Relaxed Cell: [[1.56994907e+01 0.00000000e+00 0.00000000e+00] [1.26962535e-06 1.26205731e+01 0.00000000e+00] [7.37336955e-07 1.26322638e-06 1.56994908e+01]] Unrelaxed Cell: [[14.69286546 0. 0. ] [ 0. 14.69286546 0. ] [ 0. 0. 14.69286546]] Supercell Size: 6 Unrelaxed Cell: [[17.63143855 0. 0. ] [ 0. 17.63143855 0. ] [ 0. 0. 17.63143855]] Unrelaxed Cell Vector: [17.631438553333286, 0.0, 17.631438553333286, 0.0, 0.0, 17.631438553333286] Unrelaxed Cell Energy: -1521.8108305931132 Energy of Unrelaxed Cell With Vacancy: -1521.8108305931132 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:55 -1516.229707* 0.5094 FIRE: 1 16:55:55 -1516.249690* 0.4636 FIRE: 2 16:55:55 -1516.282871* 0.3768 FIRE: 3 16:55:55 -1516.318717* 0.2582 FIRE: 4 16:55:55 -1516.347991* 0.1651 FIRE: 5 16:55:55 -1516.367844* 0.1610 FIRE: 6 16:55:55 -1516.383069* 0.1497 FIRE: 7 16:55:55 -1516.400895* 0.1555 FIRE: 8 16:55:55 -1516.428618* 0.1621 FIRE: 9 16:55:55 -1516.468092* 0.1234 FIRE: 10 16:55:55 -1516.518513* 0.1131 FIRE: 11 16:55:55 -1516.584121* 0.1215 FIRE: 12 16:55:55 -1516.681178* 0.1373 FIRE: 13 16:55:55 -1516.834286* 0.1505 FIRE: 14 16:55:55 -1517.054946* 0.1602 FIRE: 15 16:55:55 -1517.306501* 0.1653 FIRE: 16 16:55:55 -1517.578810* 0.1836 FIRE: 17 16:55:55 -1517.859392* 0.1917 FIRE: 18 16:55:55 -1518.139187* 0.1897 FIRE: 19 16:55:55 -1518.411629* 0.1800 FIRE: 20 16:55:55 -1518.670864* 0.1651 FIRE: 21 16:55:55 -1518.912096* 0.1477 FIRE: 22 16:55:55 -1519.131603* 0.1294 FIRE: 23 16:55:55 -1519.326222* 0.1099 FIRE: 24 16:55:55 -1519.493225* 0.1059 FIRE: 25 16:55:55 -1519.631379* 0.0959 FIRE: 26 16:55:55 -1519.741375* 0.0799 FIRE: 27 16:55:55 -1519.825356* 0.0611 FIRE: 28 16:55:55 -1519.887735* 0.0585 FIRE: 29 16:55:55 -1519.936272* 0.0605 FIRE: 30 16:55:55 -1519.979355* 0.0662 FIRE: 31 16:55:55 -1520.023693* 0.0686 FIRE: 32 16:55:55 -1520.073163* 0.0701 FIRE: 33 16:55:55 -1520.129250* 0.0680 FIRE: 34 16:55:55 -1520.191193* 0.0730 FIRE: 35 16:55:55 -1520.257552* 0.0703 FIRE: 36 16:55:55 -1520.326725* 0.0722 FIRE: 37 16:55:55 -1520.395678* 0.0709 FIRE: 38 16:55:55 -1520.461565* 0.0635 FIRE: 39 16:55:55 -1520.523370* 0.0648 FIRE: 40 16:55:55 -1520.581565* 0.0641 FIRE: 41 16:55:55 -1520.635560* 0.0607 FIRE: 42 16:55:55 -1520.677904* 0.0453 FIRE: 43 16:55:55 -1520.695035* 0.0339 FIRE: 44 16:55:55 -1520.720506* 0.0484 FIRE: 45 16:55:55 -1520.718418* 0.1182 FIRE: 46 16:55:55 -1520.740937* 0.0318 FIRE: 47 16:55:55 -1520.742138* 0.0259 FIRE: 48 16:55:55 -1520.743831* 0.0167 FIRE: 49 16:55:55 -1520.745333* 0.0162 FIRE: 50 16:55:55 -1520.746632* 0.0201 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -39.902370 Iterations: 363 Function evaluations: 674 Current VFE: -39.902369780619665 Energy of Supercell: -1521.8108305931132 Unrelaxed Cell Volume: 5481.04343651804 Current Relaxed Cell Volume: 5021.581271637457 Current Relaxation Volume: 459.46216488058326 Current Cell: [[ 1.55649069e+01 0.00000000e+00 0.00000000e+00] [-3.18817240e-03 2.07275283e+01 0.00000000e+00] [-6.31154150e-04 1.95205197e-03 1.55649043e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:03 -1558.190490* 2.3748 FIRE: 1 16:56:03 -1561.063922* 1.9807 FIRE: 2 16:56:03 -1564.059382* 1.7543 FIRE: 3 16:56:03 -1566.746710* 1.5946 FIRE: 4 16:56:03 -1569.158141* 1.4191 FIRE: 5 16:56:03 -1571.323447* 1.2291 FIRE: 6 16:56:03 -1573.269250* 1.1284 FIRE: 7 16:56:03 -1575.018390* 1.0565 FIRE: 8 16:56:03 -1576.592060* 1.0265 FIRE: 9 16:56:03 -1578.007658* 0.9897 FIRE: 10 16:56:03 -1579.278892* 0.9437 FIRE: 11 16:56:03 -1580.416577* 0.8857 FIRE: 12 16:56:03 -1581.428503* 0.8137 FIRE: 13 16:56:03 -1582.319602* 0.7266 FIRE: 14 16:56:03 -1583.092309* 0.6246 FIRE: 15 16:56:03 -1583.746712* 0.5086 FIRE: 16 16:56:03 -1584.281463* 0.3821 FIRE: 17 16:56:03 -1584.695740* 0.2510 FIRE: 18 16:56:03 -1584.991365* 0.2415 FIRE: 19 16:56:03 -1585.176042* 0.2564 FIRE: 20 16:56:03 -1585.266092* 0.2912 FIRE: 21 16:56:03 -1585.284687* 0.3126 FIRE: 22 16:56:03 -1585.420157* 0.2659 FIRE: 23 16:56:03 -1585.569247* 0.1748 FIRE: 24 16:56:03 -1585.648501* 0.1142 FIRE: 25 16:56:03 -1585.660729* 0.1153 FIRE: 26 16:56:03 -1585.667740* 0.1072 FIRE: 27 16:56:03 -1585.679399* 0.0917 FIRE: 28 16:56:03 -1585.691978* 0.0701 FIRE: 29 16:56:03 -1585.701962* 0.0448 FIRE: 30 16:56:03 -1585.707627* 0.0313 FIRE: 31 16:56:03 -1585.709814* 0.0404 FIRE: 32 16:56:03 -1585.710701* 0.0437 FIRE: 33 16:56:03 -1585.711095* 0.0425 FIRE: 34 16:56:03 -1585.711843* 0.0405 FIRE: 35 16:56:03 -1585.712873* 0.0384 FIRE: 36 16:56:03 -1585.714085* 0.0357 FIRE: 37 16:56:03 -1585.715364* 0.0330 FIRE: 38 16:56:03 -1585.716597* 0.0303 FIRE: 39 16:56:03 -1585.717683* 0.0276 FIRE: 40 16:56:03 -1585.718629* 0.0245 FIRE: 41 16:56:03 -1585.719329* 0.0216 FIRE: 42 16:56:03 -1585.719759* 0.0190 FIRE: 43 16:56:03 -1585.720030* 0.0192 FIRE: 44 16:56:03 -1585.720358* 0.0208 FIRE: 45 16:56:03 -1585.720956* 0.0209 FIRE: 46 16:56:03 -1585.721916* 0.0188 FIRE: 47 16:56:03 -1585.723089* 0.0142 FIRE: 48 16:56:03 -1585.724063* 0.0081 FIRE: 49 16:56:03 -1585.724391* 0.0090 FIRE: 50 16:56:03 -1585.724419* 0.0085 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -70.137034 Iterations: 398 Function evaluations: 726 Current VFE: -70.13703389686475 Energy of Supercell: -1521.8108305931132 Unrelaxed Cell Volume: 5481.04343651804 Current Relaxed Cell Volume: 4971.389296732926 Current Relaxation Volume: 509.65413978511424 Current Cell: [[ 1.52102569e+01 0.00000000e+00 0.00000000e+00] [ 1.66308905e-04 2.14884376e+01 0.00000000e+00] [-1.16320465e-03 1.79607396e-03 1.52102511e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:09 -1588.425154* 0.1726 FIRE: 1 16:56:09 -1588.427651* 0.1613 FIRE: 2 16:56:09 -1588.431897* 0.1401 FIRE: 3 16:56:09 -1588.436767* 0.1116 FIRE: 4 16:56:09 -1588.441291* 0.0791 FIRE: 5 16:56:09 -1588.444981* 0.0470 FIRE: 6 16:56:09 -1588.447772* 0.0590 FIRE: 7 16:56:09 -1588.449731* 0.0607 FIRE: 8 16:56:09 -1588.451059* 0.0510 FIRE: 9 16:56:09 -1588.451834* 0.0380 FIRE: 10 16:56:09 -1588.452352* 0.0312 FIRE: 11 16:56:09 -1588.452519* 0.0303 FIRE: 12 16:56:09 -1588.452829* 0.0314 FIRE: 13 16:56:09 -1588.453239* 0.0325 FIRE: 14 16:56:09 -1588.453699* 0.0334 FIRE: 15 16:56:09 -1588.454161* 0.0333 FIRE: 16 16:56:09 -1588.454590* 0.0316 FIRE: 17 16:56:09 -1588.454966* 0.0279 FIRE: 18 16:56:09 -1588.455310* 0.0212 FIRE: 19 16:56:09 -1588.455592* 0.0112 FIRE: 20 16:56:09 -1588.455775* 0.0096 FIRE: 21 16:56:09 -1588.455829* 0.0131 FIRE: 22 16:56:09 -1588.455836* 0.0126 FIRE: 23 16:56:09 -1588.455852* 0.0124 FIRE: 24 16:56:09 -1588.455873* 0.0120 FIRE: 25 16:56:09 -1588.455900* 0.0115 FIRE: 26 16:56:09 -1588.455931* 0.0109 FIRE: 27 16:56:09 -1588.455964* 0.0101 FIRE: 28 16:56:09 -1588.455998* 0.0093 FIRE: 29 16:56:09 -1588.456035* 0.0082 FIRE: 30 16:56:09 -1588.456073* 0.0070 FIRE: 31 16:56:09 -1588.456112* 0.0055 FIRE: 32 16:56:09 -1588.456150* 0.0043 FIRE: 33 16:56:09 -1588.456184* 0.0054 FIRE: 34 16:56:09 -1588.456215* 0.0059 FIRE: 35 16:56:09 -1588.456245* 0.0061 FIRE: 36 16:56:09 -1588.456276* 0.0062 FIRE: 37 16:56:09 -1588.456313* 0.0062 FIRE: 38 16:56:09 -1588.456352* 0.0057 FIRE: 39 16:56:09 -1588.456385* 0.0038 FIRE: 40 16:56:09 -1588.456399* 0.0014 FIRE: 41 16:56:10 -1588.456400* 0.0013 FIRE: 42 16:56:10 -1588.456401* 0.0011 FIRE: 43 16:56:10 -1588.456402* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -70.168947 Iterations: 282 Function evaluations: 541 Current VFE: -70.16894733994218 Energy of Supercell: -1521.8108305931132 Unrelaxed Cell Volume: 5481.04343651804 Current Relaxed Cell Volume: 4971.615900446367 Current Relaxation Volume: 509.4275360716729 Current Cell: [[ 1.52055530e+01 0.00000000e+00 0.00000000e+00] [ 3.03252716e-04 2.15027060e+01 0.00000000e+00] [-6.97531099e-04 -2.31607084e-05 1.52055535e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:16 -1588.457068* 0.0035 FIRE: 1 16:56:16 -1588.457069* 0.0033 FIRE: 2 16:56:16 -1588.457071* 0.0028 FIRE: 3 16:56:16 -1588.457074* 0.0022 FIRE: 4 16:56:16 -1588.457076* 0.0015 FIRE: 5 16:56:16 -1588.457077* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: -70.168958 Iterations: 395 Function evaluations: 688 Current VFE: -70.16895839009658 Energy of Supercell: -1521.8108305931132 Unrelaxed Cell Volume: 5481.04343651804 Current Relaxed Cell Volume: 4971.616790641668 Current Relaxation Volume: 509.4266458763723 Current Cell: [[ 1.52055080e+01 0.00000000e+00 0.00000000e+00] [ 4.30129634e-07 2.15028384e+01 0.00000000e+00] [-2.14040661e-05 1.08812022e-06 1.52055076e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:23 -1588.457079* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -70.168958 Iterations: 120 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:26 -1588.457079* 0.0008 FIRE: 1 16:56:26 -1588.457079* 0.0008 FIRE: 2 16:56:26 -1588.457079* 0.0008 FIRE: 3 16:56:26 -1588.457080* 0.0008 FIRE: 4 16:56:26 -1588.457080* 0.0008 FIRE: 5 16:56:26 -1588.457080* 0.0007 FIRE: 6 16:56:26 -1588.457081* 0.0006 FIRE: 7 16:56:26 -1588.457081* 0.0005 FIRE: 8 16:56:26 -1588.457082* 0.0003 FIRE: 9 16:56:26 -1588.457082* 0.0003 FIRE: 10 16:56:26 -1588.457082* 0.0002 FIRE: 11 16:56:26 -1588.457082* 0.0002 FIRE: 12 16:56:26 -1588.457083* 0.0002 FIRE: 13 16:56:26 -1588.457083* 0.0002 FIRE: 14 16:56:26 -1588.457083* 0.0002 FIRE: 15 16:56:26 -1588.457083* 0.0002 FIRE: 16 16:56:27 -1588.457083* 0.0002 FIRE: 17 16:56:27 -1588.457083* 0.0002 FIRE: 18 16:56:27 -1588.457083* 0.0001 FIRE: 19 16:56:27 -1588.457083* 0.0001 FIRE: 20 16:56:27 -1588.457083* 0.0001 Optimization terminated successfully. Current function value: -70.168962 Iterations: 199 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -70.16896246538158 Vacancy Formation Energy (unrelaxed): 2.058413703985252 Unrelaxed Cell Volume: 5481.04343651804 Relaxed Cell Volume: 4971.616790641668 Relaxation Volume: 509.4266458763723 Relaxed Cell Vector: [15.205466384518683, 4.434911897621691e-07, 21.502958297937603, -2.0824186792544244e-05, 1.1121913152354746e-06, 15.205465526042547] Unrelaxed Cell Vector: [17.631438553333286, 0.0, 17.631438553333286, 0.0, 0.0, 17.631438553333286] Relaxed Cell: [[ 1.52054664e+01 0.00000000e+00 0.00000000e+00] [ 4.43491190e-07 2.15029583e+01 0.00000000e+00] [-2.08241868e-05 1.11219132e-06 1.52054655e+01]] Unrelaxed Cell: [[17.63143855 0. 0. ] [ 0. 17.63143855 0. ] [ 0. 0. 17.63143855]] Supercell Size: 7 Unrelaxed Cell: [[20.57001165 0. 0. ] [ 0. 20.57001165 0. ] [ 0. 0. 20.57001165]] Unrelaxed Cell Vector: [20.5700116455555, 0.0, 20.5700116455555, 0.0, 0.0, 20.5700116455555] Unrelaxed Cell Energy: -2416.5792356175857 Energy of Unrelaxed Cell With Vacancy: -2416.5792356175857 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:32 -2410.998112* 0.5094 FIRE: 1 16:56:32 -2411.018095* 0.4636 FIRE: 2 16:56:32 -2411.051276* 0.3768 FIRE: 3 16:56:32 -2411.087123* 0.2582 FIRE: 4 16:56:32 -2411.116398* 0.1651 FIRE: 5 16:56:32 -2411.136251* 0.1610 FIRE: 6 16:56:32 -2411.151464* 0.1497 FIRE: 7 16:56:32 -2411.169252* 0.1555 FIRE: 8 16:56:32 -2411.196886* 0.1622 FIRE: 9 16:56:32 -2411.236192* 0.1235 FIRE: 10 16:56:32 -2411.286361* 0.1133 FIRE: 11 16:56:32 -2411.351724* 0.1218 FIRE: 12 16:56:32 -2411.448940* 0.1377 FIRE: 13 16:56:32 -2411.604489* 0.1512 FIRE: 14 16:56:32 -2411.835561* 0.1612 FIRE: 15 16:56:32 -2412.112354* 0.1665 FIRE: 16 16:56:32 -2412.430783* 0.1845 FIRE: 17 16:56:32 -2412.781675* 0.1972 FIRE: 18 16:56:32 -2413.156732* 0.2033 FIRE: 19 16:56:32 -2413.548912* 0.2054 FIRE: 20 16:56:32 -2413.951583* 0.2181 FIRE: 21 16:56:32 -2414.359005* 0.2246 FIRE: 22 16:56:32 -2414.766519* 0.2254 FIRE: 23 16:56:32 -2415.170273* 0.2216 FIRE: 24 16:56:32 -2415.566396* 0.2145 FIRE: 25 16:56:32 -2415.951193* 0.2045 FIRE: 26 16:56:32 -2416.321728* 0.1912 FIRE: 27 16:56:32 -2416.675492* 0.1751 FIRE: 28 16:56:32 -2417.010336* 0.1567 FIRE: 29 16:56:32 -2417.324651* 0.1465 FIRE: 30 16:56:32 -2417.617689* 0.1360 FIRE: 31 16:56:32 -2417.889925* 0.1230 FIRE: 32 16:56:32 -2418.142234* 0.1281 FIRE: 33 16:56:32 -2418.375797* 0.1286 FIRE: 34 16:56:32 -2418.591984* 0.1234 FIRE: 35 16:56:32 -2418.792187* 0.1126 FIRE: 36 16:56:32 -2418.977558* 0.0965 FIRE: 37 16:56:32 -2419.148977* 0.0839 FIRE: 38 16:56:32 -2419.307039* 0.0901 FIRE: 39 16:56:32 -2419.451750* 0.1000 FIRE: 40 16:56:32 -2419.583490* 0.1078 FIRE: 41 16:56:32 -2419.703565* 0.1120 FIRE: 42 16:56:32 -2419.813246* 0.1119 FIRE: 43 16:56:32 -2419.914080* 0.1070 FIRE: 44 16:56:32 -2420.007897* 0.1010 FIRE: 45 16:56:32 -2420.096234* 0.1050 FIRE: 46 16:56:32 -2420.179334* 0.1096 FIRE: 47 16:56:32 -2420.255855* 0.1089 FIRE: 48 16:56:32 -2420.323455* 0.1031 FIRE: 49 16:56:33 -2420.379685* 0.1019 FIRE: 50 16:56:33 -2420.420735* 0.1102 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -43.201162 Iterations: 247 Function evaluations: 501 Current VFE: -43.20116244290466 Energy of Supercell: -2416.5792356175857 Unrelaxed Cell Volume: 8703.693975581888 Current Relaxed Cell Volume: 8075.648437392643 Current Relaxation Volume: 628.0455381892443 Current Cell: [[ 2.37197317e+01 0.00000000e+00 0.00000000e+00] [-7.86624254e-05 1.84515905e+01 0.00000000e+00] [ 4.76974263e-05 1.16331221e-04 1.84515913e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:40 -2456.257688* 1.7100 FIRE: 1 16:56:40 -2460.839646* 1.4976 FIRE: 2 16:56:40 -2465.081182* 1.4157 FIRE: 3 16:56:40 -2469.011170* 1.3381 FIRE: 4 16:56:40 -2472.658771* 1.2623 FIRE: 5 16:56:40 -2476.052428* 1.1993 FIRE: 6 16:56:40 -2479.218800* 1.1342 FIRE: 7 16:56:40 -2482.181899* 1.0596 FIRE: 8 16:56:40 -2484.963772* 0.9842 FIRE: 9 16:56:40 -2487.581981* 0.9529 FIRE: 10 16:56:40 -2490.049261* 0.9269 FIRE: 11 16:56:40 -2492.373524* 0.9354 FIRE: 12 16:56:40 -2494.558734* 0.9494 FIRE: 13 16:56:40 -2496.606114* 0.9641 FIRE: 14 16:56:40 -2498.515379* 0.9775 FIRE: 15 16:56:40 -2500.285609* 0.9853 FIRE: 16 16:56:41 -2501.916015* 0.9843 FIRE: 17 16:56:41 -2503.407217* 0.9725 FIRE: 18 16:56:41 -2504.761940* 0.9482 FIRE: 19 16:56:41 -2505.985090* 0.9094 FIRE: 20 16:56:41 -2507.083194* 0.8551 FIRE: 21 16:56:41 -2508.063669* 0.7852 FIRE: 22 16:56:41 -2508.933997* 0.6995 FIRE: 23 16:56:41 -2509.700820* 0.6000 FIRE: 24 16:56:41 -2510.369437* 0.4908 FIRE: 25 16:56:41 -2510.943503* 0.4047 FIRE: 26 16:56:41 -2511.425732* 0.3432 FIRE: 27 16:56:41 -2511.818861* 0.2823 FIRE: 28 16:56:41 -2512.126405* 0.2550 FIRE: 29 16:56:41 -2512.352948* 0.2207 FIRE: 30 16:56:41 -2512.503655* 0.1806 FIRE: 31 16:56:41 -2512.582528* 0.1888 FIRE: 32 16:56:41 -2512.589353* 0.1862 FIRE: 33 16:56:41 -2512.784188* 0.1011 FIRE: 34 16:56:41 -2512.858191* 0.0996 FIRE: 35 16:56:41 -2512.888470* 0.0397 FIRE: 36 16:56:41 -2512.898079* 0.0517 FIRE: 37 16:56:41 -2512.901168* 0.0425 FIRE: 38 16:56:41 -2512.905085* 0.0278 FIRE: 39 16:56:41 -2512.907624* 0.0257 FIRE: 40 16:56:41 -2512.908847* 0.0248 FIRE: 41 16:56:41 -2512.910177* 0.0236 FIRE: 42 16:56:41 -2512.912161* 0.0222 FIRE: 43 16:56:41 -2512.914276* 0.0165 FIRE: 44 16:56:41 -2512.916015* 0.0134 FIRE: 45 16:56:41 -2512.916861* 0.0145 FIRE: 46 16:56:41 -2512.917010* 0.0134 FIRE: 47 16:56:41 -2512.917257* 0.0113 FIRE: 48 16:56:41 -2512.917520* 0.0083 FIRE: 49 16:56:41 -2512.917717* 0.0057 FIRE: 50 16:56:41 -2512.917801* 0.0051 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -112.671568 Iterations: 210 Function evaluations: 438 Current VFE: -112.67156797021016 Energy of Supercell: -2416.5792356175857 Unrelaxed Cell Volume: 8703.693975581888 Current Relaxed Cell Volume: 7895.561979824103 Current Relaxation Volume: 808.1319957577844 Current Cell: [[ 2.50737619e+01 0.00000000e+00 0.00000000e+00] [-7.67933545e-05 1.77452359e+01 0.00000000e+00] [ 4.95488402e-05 1.19964455e-04 1.77452357e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:45 -2525.728093* 0.2629 FIRE: 1 16:56:45 -2525.733798* 0.2430 FIRE: 2 16:56:45 -2525.743362* 0.2058 FIRE: 3 16:56:45 -2525.754040* 0.1566 FIRE: 4 16:56:45 -2525.763499* 0.1020 FIRE: 5 16:56:45 -2525.770661* 0.0657 FIRE: 6 16:56:45 -2525.775538* 0.0945 FIRE: 7 16:56:45 -2525.778505* 0.1019 FIRE: 8 16:56:45 -2525.780102* 0.0882 FIRE: 9 16:56:45 -2525.780344* 0.0872 FIRE: 10 16:56:45 -2525.780804* 0.0852 FIRE: 11 16:56:45 -2525.781439* 0.0822 FIRE: 12 16:56:45 -2525.782189* 0.0779 FIRE: 13 16:56:45 -2525.782992* 0.0722 FIRE: 14 16:56:45 -2525.783786* 0.0649 FIRE: 15 16:56:45 -2525.784523* 0.0560 FIRE: 16 16:56:45 -2525.785231* 0.0443 FIRE: 17 16:56:45 -2525.785860* 0.0294 FIRE: 18 16:56:45 -2525.786377* 0.0210 FIRE: 19 16:56:45 -2525.786786* 0.0280 FIRE: 20 16:56:45 -2525.787144* 0.0325 FIRE: 21 16:56:45 -2525.787542* 0.0336 FIRE: 22 16:56:45 -2525.788051* 0.0328 FIRE: 23 16:56:45 -2525.788653* 0.0252 FIRE: 24 16:56:45 -2525.789228* 0.0125 FIRE: 25 16:56:45 -2525.789647* 0.0112 FIRE: 26 16:56:45 -2525.789840* 0.0105 FIRE: 27 16:56:45 -2525.789872* 0.0096 FIRE: 28 16:56:45 -2525.789928* 0.0081 FIRE: 29 16:56:45 -2525.789997* 0.0075 FIRE: 30 16:56:45 -2525.790067* 0.0066 FIRE: 31 16:56:45 -2525.790126* 0.0056 FIRE: 32 16:56:45 -2525.790167* 0.0042 FIRE: 33 16:56:45 -2525.790190* 0.0052 FIRE: 34 16:56:45 -2525.790200* 0.0060 FIRE: 35 16:56:45 -2525.790205* 0.0059 FIRE: 36 16:56:45 -2525.790207* 0.0058 FIRE: 37 16:56:45 -2525.790212* 0.0055 FIRE: 38 16:56:45 -2525.790218* 0.0052 FIRE: 39 16:56:45 -2525.790225* 0.0048 FIRE: 40 16:56:45 -2525.790233* 0.0042 FIRE: 41 16:56:45 -2525.790241* 0.0036 FIRE: 42 16:56:45 -2525.790249* 0.0029 FIRE: 43 16:56:45 -2525.790257* 0.0020 FIRE: 44 16:56:45 -2525.790264* 0.0010 FIRE: 45 16:56:45 -2525.790269* 0.0013 FIRE: 46 16:56:45 -2525.790273* 0.0015 FIRE: 47 16:56:45 -2525.790276* 0.0022 FIRE: 48 16:56:45 -2525.790279* 0.0029 FIRE: 49 16:56:45 -2525.790285* 0.0033 FIRE: 50 16:56:45 -2525.790292* 0.0031 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -112.734528 Iterations: 174 Function evaluations: 380 Current VFE: -112.73452817382758 Energy of Supercell: -2416.5792356175857 Unrelaxed Cell Volume: 8703.693975581888 Current Relaxed Cell Volume: 7895.869088730247 Current Relaxation Volume: 807.8248868516403 Current Cell: [[ 2.50882184e+01 0.00000000e+00 0.00000000e+00] [-7.64109361e-05 1.77404673e+01 0.00000000e+00] [ 5.06961561e-05 1.20423732e-04 1.77404676e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:51 -2525.791054* 0.0019 FIRE: 1 16:56:51 -2525.791055* 0.0017 FIRE: 2 16:56:51 -2525.791058* 0.0015 FIRE: 3 16:56:51 -2525.791062* 0.0014 FIRE: 4 16:56:51 -2525.791066* 0.0013 FIRE: 5 16:56:51 -2525.791069* 0.0012 FIRE: 6 16:56:51 -2525.791072* 0.0011 FIRE: 7 16:56:51 -2525.791074* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: -112.734549 Iterations: 368 Function evaluations: 659 Current VFE: -112.73454905216295 Energy of Supercell: -2416.5792356175857 Unrelaxed Cell Volume: 8703.693975581888 Current Relaxed Cell Volume: 7895.868396885713 Current Relaxation Volume: 807.8255786961745 Current Cell: [[ 2.50882954e+01 0.00000000e+00 0.00000000e+00] [ 3.40942350e-07 1.77404402e+01 0.00000000e+00] [-1.29571434e-07 2.44159686e-06 1.77404387e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:59 -2525.791074* 0.0010 FIRE: 1 16:56:59 -2525.791075* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -112.734550 Iterations: 146 Function evaluations: 329 Current VFE: -112.7345495575887 Energy of Supercell: -2416.5792356175857 Unrelaxed Cell Volume: 8703.693975581888 Current Relaxed Cell Volume: 7895.868266827531 Current Relaxation Volume: 807.8257087543561 Current Cell: [[ 2.50882976e+01 0.00000000e+00 0.00000000e+00] [ 3.47889173e-07 1.77404388e+01 0.00000000e+00] [-1.33591269e-07 2.36799464e-06 1.77404383e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:02 -2525.791075* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -112.734550 Iterations: 107 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:04 -2525.791075* 0.0010 FIRE: 1 16:57:04 -2525.791075* 0.0009 FIRE: 2 16:57:04 -2525.791076* 0.0009 FIRE: 3 16:57:04 -2525.791077* 0.0008 FIRE: 4 16:57:04 -2525.791079* 0.0007 FIRE: 5 16:57:04 -2525.791080* 0.0006 FIRE: 6 16:57:04 -2525.791081* 0.0008 FIRE: 7 16:57:04 -2525.791083* 0.0009 FIRE: 8 16:57:04 -2525.791084* 0.0009 FIRE: 9 16:57:04 -2525.791086* 0.0008 FIRE: 10 16:57:04 -2525.791088* 0.0005 FIRE: 11 16:57:04 -2525.791090* 0.0002 FIRE: 12 16:57:04 -2525.791092* 0.0002 FIRE: 13 16:57:04 -2525.791093* 0.0003 FIRE: 14 16:57:04 -2525.791093* 0.0001 FIRE: 15 16:57:04 -2525.791093* 0.0001 FIRE: 16 16:57:04 -2525.791093* 0.0001 FIRE: 17 16:57:04 -2525.791093* 0.0001 FIRE: 18 16:57:04 -2525.791093* 0.0001 FIRE: 19 16:57:04 -2525.791093* 0.0001 FIRE: 20 16:57:04 -2525.791093* 0.0001 Optimization terminated successfully. Current function value: -112.734568 Iterations: 209 Function evaluations: 469 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -112.73456771910423 Vacancy Formation Energy (unrelaxed): 2.0584137039763846 Unrelaxed Cell Volume: 8703.693975581888 Relaxed Cell Volume: 7895.868266827531 Relaxation Volume: 807.8257087543561 Relaxed Cell Vector: [25.08841785496143, 3.469864773722172e-07, 17.74039769422334, -1.358618711858177e-07, 2.398706117205077e-06, 17.740397320784847] Unrelaxed Cell Vector: [20.5700116455555, 0.0, 20.5700116455555, 0.0, 0.0, 20.5700116455555] Relaxed Cell: [[ 2.50884179e+01 0.00000000e+00 0.00000000e+00] [ 3.46986477e-07 1.77403977e+01 0.00000000e+00] [-1.35861871e-07 2.39870612e-06 1.77403973e+01]] Unrelaxed Cell: [[20.57001165 0. 0. ] [ 0. 20.57001165 0. ] [ 0. 0. 20.57001165]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.0584137039815005, 2.058413703985252, 2.0584137039763846] Formation Energy By Size: [-25.471128148270623, -70.16896246538158, -112.73456771910423] Relaxation Volume By Size: [61.257503995856496, 509.4266458763723, 807.8257087543561] [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: [2.0584137 2.0584137] Fitting Results: (array([ 2.0584137e+00, -1.1131990e-09]), 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: [-25.47112815 -70.16896247] Fitting Results: (array([ -131.56708653, 13261.99479738]), 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: [ 61.257504 509.42664588] Fitting Results: (array([ 1125.04359901, -132973.26187664]), 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: [2.0584137 2.0584137] Fitting Results: (array([2.05841370e+00, 5.17325714e-09]), 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: [ -70.16896247 -112.73456772] Fitting Results: (array([ -185.12961288, 24831.50048849]), 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: [509.42664588 807.82570875] Fitting Results: (array([ 1315.33907554, -174077.08480712]), 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: [2.0584137 2.0584137 2.0584137] Fitting Results: (array([2.05841370e+00, 7.11559194e-10]), array([3.28509791e-23]), 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: [ -25.47112815 -70.16896247 -112.73456772] Fitting Results: (array([ -155.57903703, 16620.20571211]), array([111.27724131]), 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: [ 61.257504 509.42664588 807.82570875] Fitting Results: (array([ 1210.35259906, -144904.22163303]), array([1404.56284065]), 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: [2.0584137 2.0584137 2.0584137] Fitting Results: (array([ 2.05841370e+00, 3.88875194e-08, -1.62744648e-07]), 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: [ -25.47112815 -70.16896247 -112.73456772] Fitting Results: (array([-2.41283874e+02, 8.68819594e+04, -2.99526831e+05]), 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: [ 61.257504 509.42664588 807.82570875] Fitting Results: (array([ 1514.84239771, -394528.25580337, 1064150.72044709]), 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: [2.0584137 2.0584137 2.0584137] Fitting Results: (array([ 2.05841370e+00, 2.05526884e-08, -3.81515181e-07]), 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: [ -25.47112815 -70.16896247 -112.73456772] Fitting Results: (array([-2.25875323e+02, 5.31372319e+04, -7.02167688e+05]), 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: [ 61.257504 509.42664588 807.82570875] Fitting Results: (array([ 1.46009932e+03, -2.74640912e+05, 2.49464213e+06]), 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: [2.0584137 2.0584137 2.0584137] Fitting Results: (array([ 2.05841370e+00, 1.45012665e-08, -1.23632721e-06]), 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: [ -25.47112815 -70.16896247 -112.73456772] Fitting Results: (array([-2.15842071e+02, 4.19997644e+04, -2.27542457e+06]), 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: [ 61.257504 509.42664588 807.82570875] Fitting Results: (array([ 1.42445345e+03, -2.35072023e+05, 8.08406609e+06]), 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: [[2.058413703990406, 2.0584137039613024], [2.0584137039773593], [2.0584137039307913], [2.0584137039391637], [2.058413703944616]] Formation Energy Fits By Size: [[-131.56708652734713, -185.12961287504197], [-155.57903702810012], [-241.2838743685927], [-225.875322961288], [-215.84207064321538]] Relaxation Volume Fits By Size: [[1125.0435990089486, 1315.3390755389585], [1210.3525990604824], [1514.842397707516], [1460.0993183080063], [1424.4534542832298]] [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" 2.0584137039613024 "source-unit" "eV" "source-std-uncert-value" 1.8161515527052123e-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" [ "bcc" ] } "host-a" { "source-value" 2.938573092222214 "source-unit" "angstrom" } "host-b" { "source-value" 2.938573092222214 "source-unit" "angstrom" } "host-c" { "source-value" 2.938573092222214 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5227102560018313 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.938573092222214 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.938573092222214 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.938573092222214 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } { "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" -185.12961287504197 "source-unit" "eV" "source-std-uncert-value" 56.15426149355367 } "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" [ "bcc" ] } "host-a" { "source-value" 2.938573092222214 "source-unit" "angstrom" } "host-b" { "source-value" 2.938573092222214 "source-unit" "angstrom" } "host-c" { "source-value" 2.938573092222214 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5227102560018313 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.938573092222214 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.938573092222214 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.938573092222214 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1315.3390755389585 "source-unit" "angstrom^3" "source-std-uncert-value" 199.50332217308625 } "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" [ "bcc" ] } "host-a" { "source-value" 2.938573092222214 "source-unit" "angstrom" } "host-b" { "source-value" 2.938573092222214 "source-unit" "angstrom" } "host-c" { "source-value" 2.938573092222214 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } } ]