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_BelandTammMu_2017_FeNiCr__MO_715003088863_000 [2.938573218882084] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.69286609 0. 0. ] [ 0. 14.69286609 0. ] [ 0. 0. 14.69286609]] Unrelaxed Cell Vector: [14.69286609441042, 0.0, 14.69286609441042, 0.0, 0.0, 14.69286609441042] Unrelaxed Cell Energy: -880.6775641071589 Energy of Unrelaxed Cell With Vacancy: -880.6775641071589 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:33 -875.096440* 0.5094 FIRE: 1 16:55:33 -875.116424* 0.4636 FIRE: 2 16:55:33 -875.149605* 0.3768 FIRE: 3 16:55:33 -875.185455* 0.2582 FIRE: 4 16:55:33 -875.214740* 0.1651 FIRE: 5 16:55:33 -875.234598* 0.1609 FIRE: 6 16:55:33 -875.249790* 0.1495 FIRE: 7 16:55:33 -875.267493* 0.1566 FIRE: 8 16:55:33 -875.294901* 0.1638 FIRE: 9 16:55:33 -875.333692* 0.1242 FIRE: 10 16:55:33 -875.382735* 0.1142 FIRE: 11 16:55:33 -875.445398* 0.1224 FIRE: 12 16:55:33 -875.534874* 0.1391 FIRE: 13 16:55:33 -875.666126* 0.1529 FIRE: 14 16:55:33 -875.841631* 0.1614 FIRE: 15 16:55:33 -876.021272* 0.1597 FIRE: 16 16:55:33 -876.197995* 0.1455 FIRE: 17 16:55:33 -876.362846* 0.1222 FIRE: 18 16:55:33 -876.508560* 0.0918 FIRE: 19 16:55:33 -876.627097* 0.0878 FIRE: 20 16:55:33 -876.714094* 0.0800 FIRE: 21 16:55:33 -876.773682* 0.0592 FIRE: 22 16:55:33 -876.809667* 0.0792 FIRE: 23 16:55:33 -876.825660* 0.0801 FIRE: 24 16:55:33 -876.844135* 0.0647 FIRE: 25 16:55:33 -876.872123* 0.0501 FIRE: 26 16:55:33 -876.902148* 0.0461 FIRE: 27 16:55:33 -876.927255* 0.0278 FIRE: 28 16:55:33 -876.942271* 0.0247 FIRE: 29 16:55:33 -876.946874* 0.0242 FIRE: 30 16:55:33 -876.947357* 0.0228 FIRE: 31 16:55:33 -876.948184* 0.0203 FIRE: 32 16:55:33 -876.949182* 0.0189 FIRE: 33 16:55:33 -876.950256* 0.0183 FIRE: 34 16:55:33 -876.951415* 0.0172 FIRE: 35 16:55:33 -876.952676* 0.0154 FIRE: 36 16:55:33 -876.953972* 0.0129 FIRE: 37 16:55:33 -876.955282* 0.0128 FIRE: 38 16:55:33 -876.956424* 0.0133 FIRE: 39 16:55:33 -876.957277* 0.0157 FIRE: 40 16:55:33 -876.957743* 0.0100 FIRE: 41 16:55:33 -876.957797* 0.0084 FIRE: 42 16:55:33 -876.957823* 0.0071 FIRE: 43 16:55:33 -876.957868* 0.0051 FIRE: 44 16:55:33 -876.957925* 0.0045 FIRE: 45 16:55:33 -876.957987* 0.0043 FIRE: 46 16:55:33 -876.958053* 0.0046 FIRE: 47 16:55:33 -876.958125* 0.0051 FIRE: 48 16:55:33 -876.958202* 0.0049 FIRE: 49 16:55:33 -876.958288* 0.0040 FIRE: 50 16:55:34 -876.958371* 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: -16.289571 Iterations: 216 Function evaluations: 453 Current VFE: -16.28957146631126 Energy of Supercell: -880.6775641071589 Unrelaxed Cell Volume: 3171.9005470244333 Current Relaxed Cell Volume: 3086.187132884458 Current Relaxation Volume: 85.71341413997516 Current Cell: [[1.27333298e+01 0.00000000e+00 0.00000000e+00] [2.49956329e-04 1.55682619e+01 0.00000000e+00] [1.43117875e-04 1.13501447e-04 1.55682623e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:37 -893.444425* 1.3640 FIRE: 1 16:55:37 -894.195520* 1.1740 FIRE: 2 16:55:37 -895.451710* 0.8557 FIRE: 3 16:55:37 -896.668996* 0.7896 FIRE: 4 16:55:37 -897.668008* 0.7487 FIRE: 5 16:55:37 -898.515935* 0.7181 FIRE: 6 16:55:37 -899.256378* 0.6849 FIRE: 7 16:55:37 -899.900431* 0.6372 FIRE: 8 16:55:37 -900.437688* 0.5672 FIRE: 9 16:55:37 -900.848946* 0.4684 FIRE: 10 16:55:37 -901.128945* 0.4231 FIRE: 11 16:55:37 -901.304760* 0.4859 FIRE: 12 16:55:37 -901.427265* 0.4944 FIRE: 13 16:55:37 -901.537907* 0.4340 FIRE: 14 16:55:37 -901.639463* 0.3040 FIRE: 15 16:55:37 -901.696162* 0.3096 FIRE: 16 16:55:37 -901.734420* 0.2791 FIRE: 17 16:55:37 -901.799279* 0.2225 FIRE: 18 16:55:37 -901.872705* 0.1574 FIRE: 19 16:55:37 -901.937431* 0.1368 FIRE: 20 16:55:37 -901.981571* 0.0973 FIRE: 21 16:55:37 -901.999450* 0.0600 FIRE: 22 16:55:37 -901.993090* 0.0826 FIRE: 23 16:55:37 -901.993948* 0.0805 FIRE: 24 16:55:37 -901.995590* 0.0765 FIRE: 25 16:55:37 -901.997881* 0.0705 FIRE: 26 16:55:37 -902.000634* 0.0629 FIRE: 27 16:55:37 -902.003640* 0.0540 FIRE: 28 16:55:37 -902.006683* 0.0455 FIRE: 29 16:55:37 -902.009566* 0.0390 FIRE: 30 16:55:37 -902.012367* 0.0315 FIRE: 31 16:55:37 -902.014799* 0.0228 FIRE: 32 16:55:37 -902.016536* 0.0160 FIRE: 33 16:55:37 -902.017300* 0.0161 FIRE: 34 16:55:37 -902.017056* 0.0230 FIRE: 35 16:55:37 -902.017101* 0.0226 FIRE: 36 16:55:37 -902.017188* 0.0217 FIRE: 37 16:55:37 -902.017312* 0.0206 FIRE: 38 16:55:37 -902.017467* 0.0205 FIRE: 39 16:55:37 -902.017644* 0.0202 FIRE: 40 16:55:37 -902.017834* 0.0198 FIRE: 41 16:55:37 -902.018028* 0.0192 FIRE: 42 16:55:37 -902.018237* 0.0183 FIRE: 43 16:55:37 -902.018448* 0.0169 FIRE: 44 16:55:37 -902.018647* 0.0149 FIRE: 45 16:55:37 -902.018815* 0.0121 FIRE: 46 16:55:37 -902.018938* 0.0084 FIRE: 47 16:55:37 -902.019009* 0.0079 FIRE: 48 16:55:37 -902.019037* 0.0093 FIRE: 49 16:55:37 -902.019043* 0.0092 FIRE: 50 16:55:37 -902.019052* 0.0089 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -25.464318 Iterations: 189 Function evaluations: 404 Current VFE: -25.46431807490103 Energy of Supercell: -880.6775641071589 Unrelaxed Cell Volume: 3171.9005470244333 Current Relaxed Cell Volume: 3110.3922341249995 Current Relaxation Volume: 61.508312899433804 Current Cell: [[1.26214677e+01 0.00000000e+00 0.00000000e+00] [2.46741741e-04 1.56983008e+01 0.00000000e+00] [1.45977445e-04 1.14277872e-04 1.56983010e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:40 -902.619172* 0.0807 FIRE: 1 16:55:40 -902.619699* 0.0736 FIRE: 2 16:55:40 -902.620619* 0.0605 FIRE: 3 16:55:40 -902.621721* 0.0436 FIRE: 4 16:55:40 -902.622808* 0.0324 FIRE: 5 16:55:40 -902.623757* 0.0254 FIRE: 6 16:55:40 -902.624521* 0.0258 FIRE: 7 16:55:40 -902.625088* 0.0261 FIRE: 8 16:55:40 -902.625474* 0.0218 FIRE: 9 16:55:40 -902.625608* 0.0117 FIRE: 10 16:55:40 -902.625624* 0.0112 FIRE: 11 16:55:40 -902.625655* 0.0104 FIRE: 12 16:55:40 -902.625695* 0.0092 FIRE: 13 16:55:40 -902.625741* 0.0085 FIRE: 14 16:55:40 -902.625786* 0.0076 FIRE: 15 16:55:40 -902.625827* 0.0067 FIRE: 16 16:55:40 -902.625861* 0.0056 FIRE: 17 16:55:40 -902.625888* 0.0042 FIRE: 18 16:55:40 -902.625906* 0.0036 FIRE: 19 16:55:40 -902.625912* 0.0028 FIRE: 20 16:55:40 -902.625913* 0.0028 FIRE: 21 16:55:40 -902.625913* 0.0027 FIRE: 22 16:55:40 -902.625915* 0.0026 FIRE: 23 16:55:40 -902.625916* 0.0024 FIRE: 24 16:55:40 -902.625918* 0.0021 FIRE: 25 16:55:40 -902.625919* 0.0019 FIRE: 26 16:55:40 -902.625921* 0.0016 FIRE: 27 16:55:40 -902.625923* 0.0013 FIRE: 28 16:55:40 -902.625924* 0.0011 FIRE: 29 16:55:40 -902.625926* 0.0009 Relaxation Completed. Steps: 29 Cell Size Relaxation... Optimization terminated successfully. Current function value: -25.471124 Iterations: 457 Function evaluations: 795 Current VFE: -25.471123530800696 Energy of Supercell: -880.6775641071589 Unrelaxed Cell Volume: 3171.9005470244333 Current Relaxed Cell Volume: 3110.6423521428433 Current Relaxation Volume: 61.25819488159004 Current Cell: [[1.26205891e+01 0.00000000e+00 0.00000000e+00] [3.39799672e-05 1.56994779e+01 0.00000000e+00] [5.97981392e-05 1.60309489e-04 1.56994791e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:50 -902.625977* 0.0013 FIRE: 1 16:55:50 -902.625978* 0.0012 FIRE: 2 16:55:50 -902.625978* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -25.471125 Iterations: 308 Function evaluations: 572 Current VFE: -25.47112489768506 Energy of Supercell: -880.6775641071589 Unrelaxed Cell Volume: 3171.9005470244333 Current Relaxed Cell Volume: 3110.6422337879917 Current Relaxation Volume: 61.25831323644161 Current Cell: [[ 1.26205860e+01 0.00000000e+00 0.00000000e+00] [ 1.10436961e-06 1.56994802e+01 0.00000000e+00] [-1.30618111e-07 7.81094612e-07 1.56994801e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:55 -902.625979* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -25.471125 Iterations: 125 Function evaluations: 302 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:56 -902.625979* 0.0009 FIRE: 1 16:55:56 -902.625979* 0.0008 FIRE: 2 16:55:56 -902.625979* 0.0007 FIRE: 3 16:55:56 -902.625980* 0.0005 FIRE: 4 16:55:56 -902.625981* 0.0004 FIRE: 5 16:55:56 -902.625981* 0.0003 FIRE: 6 16:55:56 -902.625982* 0.0003 FIRE: 7 16:55:56 -902.625982* 0.0004 FIRE: 8 16:55:56 -902.625983* 0.0004 FIRE: 9 16:55:56 -902.625983* 0.0003 FIRE: 10 16:55:56 -902.625983* 0.0001 FIRE: 11 16:55:56 -902.625983* 0.0001 FIRE: 12 16:55:56 -902.625983* 0.0001 FIRE: 13 16:55:56 -902.625983* 0.0001 FIRE: 14 16:55:56 -902.625983* 0.0001 FIRE: 15 16:55:56 -902.625983* 0.0001 FIRE: 16 16:55:56 -902.625983* 0.0001 FIRE: 17 16:55:56 -902.625983* 0.0001 FIRE: 18 16:55:56 -902.625983* 0.0000 FIRE: 19 16:55:56 -902.625983* 0.0000 FIRE: 20 16:55:56 -902.625983* 0.0000 Optimization terminated successfully. Current function value: -25.471129 Iterations: 191 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -25.471129045753855 Vacancy Formation Energy (unrelaxed): 2.0584138483859533 Unrelaxed Cell Volume: 3171.9005470244333 Relaxed Cell Volume: 3110.6422337879917 Relaxation Volume: 61.25831323644161 Relaxed Cell Vector: [12.620572933542782, 1.08986682395576e-06, 15.699490704482809, -1.3298760762851756e-07, 7.857876811268062e-07, 15.699490203808288] Unrelaxed Cell Vector: [14.69286609441042, 0.0, 14.69286609441042, 0.0, 0.0, 14.69286609441042] Relaxed Cell: [[ 1.26205729e+01 0.00000000e+00 0.00000000e+00] [ 1.08986682e-06 1.56994907e+01 0.00000000e+00] [-1.32987608e-07 7.85787681e-07 1.56994902e+01]] Unrelaxed Cell: [[14.69286609 0. 0. ] [ 0. 14.69286609 0. ] [ 0. 0. 14.69286609]] Supercell Size: 6 Unrelaxed Cell: [[17.63143931 0. 0. ] [ 0. 17.63143931 0. ] [ 0. 0. 17.63143931]] Unrelaxed Cell Vector: [17.631439313292503, 0.0, 17.631439313292503, 0.0, 0.0, 17.631439313292503] Unrelaxed Cell Energy: -1521.810830776873 Energy of Unrelaxed Cell With Vacancy: -1521.810830776873 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:59 -1516.229707* 0.5094 FIRE: 1 16:55:59 -1516.249690* 0.4636 FIRE: 2 16:55:59 -1516.282870* 0.3768 FIRE: 3 16:55:59 -1516.318717* 0.2582 FIRE: 4 16:55:59 -1516.347991* 0.1651 FIRE: 5 16:55:59 -1516.367844* 0.1610 FIRE: 6 16:55:59 -1516.383069* 0.1497 FIRE: 7 16:55:59 -1516.400895* 0.1555 FIRE: 8 16:55:59 -1516.428618* 0.1621 FIRE: 9 16:55:59 -1516.468092* 0.1233 FIRE: 10 16:55:59 -1516.518513* 0.1131 FIRE: 11 16:55:59 -1516.584120* 0.1215 FIRE: 12 16:55:59 -1516.681176* 0.1373 FIRE: 13 16:55:59 -1516.834284* 0.1505 FIRE: 14 16:55:59 -1517.054944* 0.1602 FIRE: 15 16:55:59 -1517.306500* 0.1653 FIRE: 16 16:55:59 -1517.578809* 0.1836 FIRE: 17 16:55:59 -1517.859391* 0.1917 FIRE: 18 16:55:59 -1518.139186* 0.1897 FIRE: 19 16:55:59 -1518.411628* 0.1800 FIRE: 20 16:55:59 -1518.670863* 0.1651 FIRE: 21 16:55:59 -1518.912095* 0.1477 FIRE: 22 16:55:59 -1519.131602* 0.1294 FIRE: 23 16:55:59 -1519.326219* 0.1099 FIRE: 24 16:55:59 -1519.493222* 0.1059 FIRE: 25 16:55:59 -1519.631376* 0.0959 FIRE: 26 16:55:59 -1519.741371* 0.0799 FIRE: 27 16:55:59 -1519.825351* 0.0611 FIRE: 28 16:55:59 -1519.887730* 0.0585 FIRE: 29 16:55:59 -1519.936326* 0.0605 FIRE: 30 16:55:59 -1519.979976* 0.0662 FIRE: 31 16:55:59 -1520.024941* 0.0686 FIRE: 32 16:55:59 -1520.074799* 0.0700 FIRE: 33 16:55:59 -1520.131049* 0.0679 FIRE: 34 16:55:59 -1520.192896* 0.0729 FIRE: 35 16:55:59 -1520.258825* 0.0702 FIRE: 36 16:55:59 -1520.327421* 0.0711 FIRE: 37 16:55:59 -1520.395951* 0.0695 FIRE: 38 16:55:59 -1520.461899* 0.0642 FIRE: 39 16:55:59 -1520.524536* 0.0664 FIRE: 40 16:55:59 -1520.584029* 0.0648 FIRE: 41 16:55:59 -1520.639038* 0.0617 FIRE: 42 16:55:59 -1520.681551* 0.0454 FIRE: 43 16:55:59 -1520.697904* 0.0324 FIRE: 44 16:55:59 -1520.722766* 0.0485 FIRE: 45 16:55:59 -1520.721092* 0.1205 FIRE: 46 16:55:59 -1520.742699* 0.0325 FIRE: 47 16:55:59 -1520.743876* 0.0263 FIRE: 48 16:55:59 -1520.745534* 0.0169 FIRE: 49 16:55:59 -1520.747009* 0.0164 FIRE: 50 16:55:59 -1520.748292* 0.0205 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.719890 Iterations: 249 Function evaluations: 496 Current VFE: -40.71988964662137 Energy of Supercell: -1521.810830776873 Unrelaxed Cell Volume: 5481.044145258225 Current Relaxed Cell Volume: 5009.858712068591 Current Relaxation Volume: 471.18543318963475 Current Cell: [[ 1.55286824e+01 0.00000000e+00 0.00000000e+00] [-1.77736843e-05 2.07757284e+01 0.00000000e+00] [ 4.26734987e-04 5.45819712e-06 1.55286825e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:04 -1559.008010* 1.9536 FIRE: 1 16:56:04 -1561.595833* 1.8253 FIRE: 2 16:56:04 -1564.502505* 1.6493 FIRE: 3 16:56:04 -1567.143690* 1.4695 FIRE: 4 16:56:04 -1569.533934* 1.2902 FIRE: 5 16:56:04 -1571.692314* 1.1473 FIRE: 6 16:56:04 -1573.640060* 1.0805 FIRE: 7 16:56:04 -1575.397009* 1.0384 FIRE: 8 16:56:04 -1576.982398* 1.0034 FIRE: 9 16:56:04 -1578.413275* 0.9625 FIRE: 10 16:56:04 -1579.702840* 0.9148 FIRE: 11 16:56:04 -1580.859440* 0.8585 FIRE: 12 16:56:04 -1581.888775* 0.7915 FIRE: 13 16:56:04 -1582.794572* 0.7123 FIRE: 14 16:56:04 -1583.577650* 0.6203 FIRE: 15 16:56:04 -1584.239320* 0.5152 FIRE: 16 16:56:04 -1584.779683* 0.3990 FIRE: 17 16:56:04 -1585.199121* 0.2756 FIRE: 18 16:56:04 -1585.499838* 0.2503 FIRE: 19 16:56:04 -1585.689341* 0.2854 FIRE: 20 16:56:04 -1585.783539* 0.3592 FIRE: 21 16:56:04 -1585.805476* 0.4013 FIRE: 22 16:56:04 -1585.940958* 0.3016 FIRE: 23 16:56:04 -1586.093808* 0.1487 FIRE: 24 16:56:04 -1586.177242* 0.1120 FIRE: 25 16:56:04 -1586.191038* 0.1098 FIRE: 26 16:56:04 -1586.198000* 0.1024 FIRE: 27 16:56:04 -1586.209603* 0.0884 FIRE: 28 16:56:04 -1586.222191* 0.0688 FIRE: 29 16:56:04 -1586.232342* 0.0456 FIRE: 30 16:56:04 -1586.238406* 0.0358 FIRE: 31 16:56:04 -1586.241170* 0.0409 FIRE: 32 16:56:04 -1586.242660* 0.0470 FIRE: 33 16:56:04 -1586.244521* 0.0587 FIRE: 34 16:56:04 -1586.246919* 0.0609 FIRE: 35 16:56:04 -1586.248728* 0.0513 FIRE: 36 16:56:04 -1586.249092* 0.0499 FIRE: 37 16:56:04 -1586.249783* 0.0471 FIRE: 38 16:56:04 -1586.250727* 0.0432 FIRE: 39 16:56:04 -1586.251831* 0.0383 FIRE: 40 16:56:04 -1586.252990* 0.0327 FIRE: 41 16:56:04 -1586.254105* 0.0266 FIRE: 42 16:56:04 -1586.255089* 0.0206 FIRE: 43 16:56:04 -1586.255948* 0.0141 FIRE: 44 16:56:04 -1586.256566* 0.0084 FIRE: 45 16:56:04 -1586.256847* 0.0079 FIRE: 46 16:56:04 -1586.256790* 0.0096 FIRE: 47 16:56:04 -1586.256808* 0.0095 FIRE: 48 16:56:04 -1586.256842* 0.0092 FIRE: 49 16:56:04 -1586.256890* 0.0088 FIRE: 50 16:56:04 -1586.256949* 0.0083 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -70.137775 Iterations: 197 Function evaluations: 416 Current VFE: -70.13777507061013 Energy of Supercell: -1521.810830776873 Unrelaxed Cell Volume: 5481.044145258225 Current Relaxed Cell Volume: 4971.371685026005 Current Relaxation Volume: 509.67246023222015 Current Cell: [[ 1.52102057e+01 0.00000000e+00 0.00000000e+00] [-1.87052632e-05 2.14884983e+01 0.00000000e+00] [ 4.05960997e-04 5.61290803e-06 1.52102055e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:07 -1588.425896* 0.1628 FIRE: 1 16:56:07 -1588.428225* 0.1525 FIRE: 2 16:56:07 -1588.432210* 0.1331 FIRE: 3 16:56:07 -1588.436832* 0.1068 FIRE: 4 16:56:07 -1588.441189* 0.0767 FIRE: 5 16:56:07 -1588.444802* 0.0466 FIRE: 6 16:56:07 -1588.447574* 0.0588 FIRE: 7 16:56:07 -1588.449556* 0.0619 FIRE: 8 16:56:07 -1588.450960* 0.0534 FIRE: 9 16:56:07 -1588.451865* 0.0407 FIRE: 10 16:56:07 -1588.452534* 0.0313 FIRE: 11 16:56:07 -1588.453050* 0.0257 FIRE: 12 16:56:07 -1588.453212* 0.0251 FIRE: 13 16:56:07 -1588.453514* 0.0237 FIRE: 14 16:56:07 -1588.453913* 0.0230 FIRE: 15 16:56:07 -1588.454362* 0.0223 FIRE: 16 16:56:07 -1588.454811* 0.0211 FIRE: 17 16:56:07 -1588.455222* 0.0191 FIRE: 18 16:56:07 -1588.455571* 0.0161 FIRE: 19 16:56:07 -1588.455866* 0.0116 FIRE: 20 16:56:07 -1588.456072* 0.0064 FIRE: 21 16:56:07 -1588.456154* 0.0079 FIRE: 22 16:56:07 -1588.456159* 0.0078 FIRE: 23 16:56:07 -1588.456167* 0.0076 FIRE: 24 16:56:07 -1588.456179* 0.0072 FIRE: 25 16:56:07 -1588.456194* 0.0068 FIRE: 26 16:56:07 -1588.456211* 0.0063 FIRE: 27 16:56:07 -1588.456228* 0.0057 FIRE: 28 16:56:07 -1588.456246* 0.0050 FIRE: 29 16:56:07 -1588.456265* 0.0043 FIRE: 30 16:56:07 -1588.456285* 0.0034 FIRE: 31 16:56:07 -1588.456304* 0.0025 FIRE: 32 16:56:07 -1588.456322* 0.0022 FIRE: 33 16:56:07 -1588.456339* 0.0020 FIRE: 34 16:56:07 -1588.456355* 0.0023 FIRE: 35 16:56:07 -1588.456370* 0.0035 FIRE: 36 16:56:07 -1588.456386* 0.0042 FIRE: 37 16:56:07 -1588.456402* 0.0043 FIRE: 38 16:56:07 -1588.456418* 0.0037 FIRE: 39 16:56:07 -1588.456433* 0.0026 FIRE: 40 16:56:07 -1588.456442* 0.0013 FIRE: 41 16:56:07 -1588.456439* 0.0012 FIRE: 42 16:56:07 -1588.456440* 0.0012 FIRE: 43 16:56:07 -1588.456441* 0.0010 FIRE: 44 16:56:07 -1588.456442* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: -70.168942 Iterations: 323 Function evaluations: 612 Current VFE: -70.16894213304158 Energy of Supercell: -1521.810830776873 Unrelaxed Cell Volume: 5481.044145258225 Current Relaxed Cell Volume: 4971.615859679697 Current Relaxation Volume: 509.42828557852863 Current Cell: [[ 1.52055764e+01 0.00000000e+00 0.00000000e+00] [-3.34436713e-05 2.15026403e+01 0.00000000e+00] [ 1.31437086e-05 6.05536648e-06 1.52055764e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:12 -1588.457063* 0.0043 FIRE: 1 16:56:12 -1588.457064* 0.0041 FIRE: 2 16:56:12 -1588.457067* 0.0036 FIRE: 3 16:56:12 -1588.457071* 0.0029 FIRE: 4 16:56:12 -1588.457074* 0.0021 FIRE: 5 16:56:12 -1588.457077* 0.0013 FIRE: 6 16:56:12 -1588.457080* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -70.168959 Iterations: 164 Function evaluations: 360 Current VFE: -70.1689591491288 Energy of Supercell: -1521.810830776873 Unrelaxed Cell Volume: 5481.044145258225 Current Relaxed Cell Volume: 4971.617246016664 Current Relaxation Volume: 509.42689924156184 Current Cell: [[ 1.52055036e+01 0.00000000e+00 0.00000000e+00] [-3.29807525e-05 2.15028525e+01 0.00000000e+00] [ 1.33889225e-05 6.17574157e-06 1.52055034e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:15 -1588.457080* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -70.168959 Iterations: 162 Function evaluations: 351 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:17 -1588.457080* 0.0008 FIRE: 1 16:56:17 -1588.457080* 0.0007 FIRE: 2 16:56:17 -1588.457080* 0.0007 FIRE: 3 16:56:17 -1588.457081* 0.0008 FIRE: 4 16:56:17 -1588.457082* 0.0008 FIRE: 5 16:56:17 -1588.457082* 0.0008 FIRE: 6 16:56:17 -1588.457083* 0.0007 FIRE: 7 16:56:17 -1588.457083* 0.0006 FIRE: 8 16:56:17 -1588.457084* 0.0004 FIRE: 9 16:56:17 -1588.457084* 0.0002 FIRE: 10 16:56:17 -1588.457084* 0.0002 FIRE: 11 16:56:17 -1588.457084* 0.0002 FIRE: 12 16:56:17 -1588.457084* 0.0002 FIRE: 13 16:56:17 -1588.457084* 0.0001 FIRE: 14 16:56:17 -1588.457084* 0.0001 FIRE: 15 16:56:17 -1588.457084* 0.0001 FIRE: 16 16:56:17 -1588.457084* 0.0001 FIRE: 17 16:56:17 -1588.457084* 0.0001 FIRE: 18 16:56:17 -1588.457084* 0.0001 FIRE: 19 16:56:17 -1588.457084* 0.0001 FIRE: 20 16:56:17 -1588.457084* 0.0001 Optimization terminated successfully. Current function value: -70.168964 Iterations: 272 Function evaluations: 545 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -70.16896393569277 Vacancy Formation Energy (unrelaxed): 2.0584138483854986 Unrelaxed Cell Volume: 5481.044145258225 Relaxed Cell Volume: 4971.617246016664 Relaxation Volume: 509.42689924156184 Relaxed Cell Vector: [15.205468116891197, -2.5204604485532645e-06, 21.50295257809621, 1.9496414857357256e-05, 7.718201765175867e-06, 15.205467968673869] Unrelaxed Cell Vector: [17.631439313292503, 0.0, 17.631439313292503, 0.0, 0.0, 17.631439313292503] Relaxed Cell: [[ 1.52054681e+01 0.00000000e+00 0.00000000e+00] [-2.52046045e-06 2.15029526e+01 0.00000000e+00] [ 1.94964149e-05 7.71820177e-06 1.52054680e+01]] Unrelaxed Cell: [[17.63143931 0. 0. ] [ 0. 17.63143931 0. ] [ 0. 0. 17.63143931]] Supercell Size: 7 Unrelaxed Cell: [[20.57001253 0. 0. ] [ 0. 20.57001253 0. ] [ 0. 0. 20.57001253]] Unrelaxed Cell Vector: [20.570012532174587, 0.0, 20.570012532174587, 0.0, 0.0, 20.570012532174587] Unrelaxed Cell Energy: -2416.579235909378 Energy of Unrelaxed Cell With Vacancy: -2416.579235909378 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:21 -2410.998112* 0.5094 FIRE: 1 16:56:21 -2411.018095* 0.4636 FIRE: 2 16:56:21 -2411.051276* 0.3768 FIRE: 3 16:56:21 -2411.087123* 0.2582 FIRE: 4 16:56:21 -2411.116398* 0.1651 FIRE: 5 16:56:21 -2411.136251* 0.1610 FIRE: 6 16:56:21 -2411.151464* 0.1497 FIRE: 7 16:56:21 -2411.169253* 0.1555 FIRE: 8 16:56:21 -2411.196886* 0.1622 FIRE: 9 16:56:21 -2411.236191* 0.1235 FIRE: 10 16:56:21 -2411.286361* 0.1133 FIRE: 11 16:56:21 -2411.351723* 0.1218 FIRE: 12 16:56:21 -2411.448938* 0.1377 FIRE: 13 16:56:21 -2411.604488* 0.1512 FIRE: 14 16:56:21 -2411.835560* 0.1611 FIRE: 15 16:56:21 -2412.112353* 0.1664 FIRE: 16 16:56:21 -2412.430784* 0.1845 FIRE: 17 16:56:21 -2412.781676* 0.1972 FIRE: 18 16:56:21 -2413.156733* 0.2033 FIRE: 19 16:56:21 -2413.548914* 0.2054 FIRE: 20 16:56:21 -2413.951585* 0.2181 FIRE: 21 16:56:21 -2414.359007* 0.2246 FIRE: 22 16:56:21 -2414.766522* 0.2254 FIRE: 23 16:56:21 -2415.170276* 0.2216 FIRE: 24 16:56:21 -2415.566400* 0.2144 FIRE: 25 16:56:21 -2415.951197* 0.2045 FIRE: 26 16:56:21 -2416.321732* 0.1912 FIRE: 27 16:56:21 -2416.675497* 0.1751 FIRE: 28 16:56:21 -2417.010339* 0.1567 FIRE: 29 16:56:21 -2417.324653* 0.1465 FIRE: 30 16:56:21 -2417.617691* 0.1360 FIRE: 31 16:56:21 -2417.889927* 0.1230 FIRE: 32 16:56:21 -2418.142233* 0.1281 FIRE: 33 16:56:21 -2418.375794* 0.1286 FIRE: 34 16:56:21 -2418.591980* 0.1234 FIRE: 35 16:56:21 -2418.792266* 0.1126 FIRE: 36 16:56:21 -2418.978064* 0.0965 FIRE: 37 16:56:21 -2419.150140* 0.0839 FIRE: 38 16:56:21 -2419.308932* 0.0901 FIRE: 39 16:56:21 -2419.454276* 0.1000 FIRE: 40 16:56:21 -2419.586550* 0.1078 FIRE: 41 16:56:21 -2419.707094* 0.1119 FIRE: 42 16:56:21 -2419.817054* 0.1118 FIRE: 43 16:56:21 -2419.917927* 0.1069 FIRE: 44 16:56:21 -2420.011566* 0.1015 FIRE: 45 16:56:21 -2420.099563* 0.1122 FIRE: 46 16:56:21 -2420.182266* 0.1118 FIRE: 47 16:56:21 -2420.258389* 0.1072 FIRE: 48 16:56:21 -2420.325544* 0.1011 FIRE: 49 16:56:21 -2420.381155* 0.1009 FIRE: 50 16:56:21 -2420.421374* 0.1089 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -44.261391 Iterations: 260 Function evaluations: 515 Current VFE: -44.261390511636364 Energy of Supercell: -2416.579235909378 Unrelaxed Cell Volume: 8703.695101035053 Current Relaxed Cell Volume: 8048.472692716036 Current Relaxation Volume: 655.2224083190167 Current Cell: [[ 2.37869232e+01 0.00000000e+00 0.00000000e+00] [ 5.96784616e-05 1.83944838e+01 0.00000000e+00] [-2.16685506e-05 4.17999644e-04 1.83944836e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:27 -2457.317916* 1.5548 FIRE: 1 16:56:27 -2461.798727* 1.4893 FIRE: 2 16:56:27 -2465.989817* 1.4251 FIRE: 3 16:56:27 -2469.908999* 1.3611 FIRE: 4 16:56:27 -2473.574955* 1.2952 FIRE: 5 16:56:27 -2477.006633* 1.2271 FIRE: 6 16:56:27 -2480.224685* 1.1541 FIRE: 7 16:56:27 -2483.247236* 1.0715 FIRE: 8 16:56:27 -2486.092081* 1.0172 FIRE: 9 16:56:27 -2488.773900* 0.9843 FIRE: 10 16:56:27 -2491.302944* 0.9595 FIRE: 11 16:56:27 -2493.686803* 0.9761 FIRE: 12 16:56:27 -2495.929927* 0.9944 FIRE: 13 16:56:27 -2498.033073* 1.0076 FIRE: 14 16:56:27 -2499.995990* 1.0169 FIRE: 15 16:56:27 -2501.818223* 1.0199 FIRE: 16 16:56:27 -2503.498683* 1.0147 FIRE: 17 16:56:27 -2505.038025* 0.9999 FIRE: 18 16:56:27 -2506.439147* 0.9739 FIRE: 19 16:56:27 -2507.706736* 0.9344 FIRE: 20 16:56:27 -2508.846948* 0.8806 FIRE: 21 16:56:27 -2509.866704* 0.8110 FIRE: 22 16:56:27 -2510.772094* 0.7254 FIRE: 23 16:56:27 -2511.569748* 0.6262 FIRE: 24 16:56:27 -2512.265529* 0.5167 FIRE: 25 16:56:27 -2512.863633* 0.4036 FIRE: 26 16:56:27 -2513.367076* 0.3465 FIRE: 27 16:56:27 -2513.778737* 0.2808 FIRE: 28 16:56:27 -2514.102170* 0.2460 FIRE: 29 16:56:27 -2514.341837* 0.2128 FIRE: 30 16:56:27 -2514.502666* 0.1919 FIRE: 31 16:56:27 -2514.588394* 0.2073 FIRE: 32 16:56:27 -2514.599078* 0.2087 FIRE: 33 16:56:27 -2514.795091* 0.1051 FIRE: 34 16:56:27 -2514.870459* 0.1074 FIRE: 35 16:56:27 -2514.900933* 0.0408 FIRE: 36 16:56:27 -2514.911058* 0.0490 FIRE: 37 16:56:27 -2514.914137* 0.0406 FIRE: 38 16:56:27 -2514.918119* 0.0265 FIRE: 39 16:56:27 -2514.920872* 0.0241 FIRE: 40 16:56:27 -2514.922397* 0.0253 FIRE: 41 16:56:27 -2514.923995* 0.0239 FIRE: 42 16:56:27 -2514.926177* 0.0239 FIRE: 43 16:56:27 -2514.928464* 0.0196 FIRE: 44 16:56:27 -2514.930428* 0.0135 FIRE: 45 16:56:27 -2514.931515* 0.0157 FIRE: 46 16:56:27 -2514.931606* 0.0211 FIRE: 47 16:56:27 -2514.931799* 0.0186 FIRE: 48 16:56:27 -2514.932105* 0.0138 FIRE: 49 16:56:27 -2514.932404* 0.0084 FIRE: 50 16:56:27 -2514.932590* 0.0044 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -112.676750 Iterations: 211 Function evaluations: 453 Current VFE: -112.67675000887903 Energy of Supercell: -2416.579235909378 Unrelaxed Cell Volume: 8703.695101035053 Current Relaxed Cell Volume: 7895.569303379152 Current Relaxation Volume: 808.1257976559009 Current Cell: [[ 2.50743158e+01 0.00000000e+00 0.00000000e+00] [ 6.77004489e-05 1.77450480e+01 0.00000000e+00] [-2.22937574e-05 3.64877090e-04 1.77450481e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:32 -2525.733276* 0.2474 FIRE: 1 16:56:32 -2525.738540* 0.2292 FIRE: 2 16:56:32 -2525.747368* 0.1952 FIRE: 3 16:56:32 -2525.757233* 0.1499 FIRE: 4 16:56:32 -2525.765991* 0.0993 FIRE: 5 16:56:32 -2525.772649* 0.0624 FIRE: 6 16:56:32 -2525.777200* 0.0877 FIRE: 7 16:56:32 -2525.779965* 0.0941 FIRE: 8 16:56:32 -2525.781419* 0.0809 FIRE: 9 16:56:32 -2525.781638* 0.0800 FIRE: 10 16:56:32 -2525.782054* 0.0783 FIRE: 11 16:56:32 -2525.782627* 0.0757 FIRE: 12 16:56:32 -2525.783301* 0.0719 FIRE: 13 16:56:32 -2525.784020* 0.0668 FIRE: 14 16:56:32 -2525.784727* 0.0603 FIRE: 15 16:56:32 -2525.785379* 0.0522 FIRE: 16 16:56:32 -2525.786001* 0.0414 FIRE: 17 16:56:32 -2525.786548* 0.0275 FIRE: 18 16:56:32 -2525.786991* 0.0197 FIRE: 19 16:56:32 -2525.787335* 0.0263 FIRE: 20 16:56:32 -2525.787632* 0.0305 FIRE: 21 16:56:32 -2525.787966* 0.0315 FIRE: 22 16:56:32 -2525.788399* 0.0312 FIRE: 23 16:56:32 -2525.788915* 0.0239 FIRE: 24 16:56:32 -2525.789411* 0.0119 FIRE: 25 16:56:32 -2525.789776* 0.0108 FIRE: 26 16:56:32 -2525.789952* 0.0100 FIRE: 27 16:56:32 -2525.789980* 0.0091 FIRE: 28 16:56:32 -2525.790031* 0.0078 FIRE: 29 16:56:32 -2525.790094* 0.0072 FIRE: 30 16:56:32 -2525.790157* 0.0064 FIRE: 31 16:56:32 -2525.790210* 0.0054 FIRE: 32 16:56:32 -2525.790246* 0.0040 FIRE: 33 16:56:32 -2525.790266* 0.0050 FIRE: 34 16:56:32 -2525.790275* 0.0057 FIRE: 35 16:56:32 -2525.790276* 0.0056 FIRE: 36 16:56:32 -2525.790279* 0.0054 FIRE: 37 16:56:32 -2525.790282* 0.0051 FIRE: 38 16:56:32 -2525.790287* 0.0047 FIRE: 39 16:56:32 -2525.790292* 0.0042 FIRE: 40 16:56:32 -2525.790297* 0.0036 FIRE: 41 16:56:32 -2525.790303* 0.0030 FIRE: 42 16:56:32 -2525.790308* 0.0023 FIRE: 43 16:56:32 -2525.790314* 0.0015 FIRE: 44 16:56:32 -2525.790320* 0.0013 FIRE: 45 16:56:32 -2525.790325* 0.0014 FIRE: 46 16:56:32 -2525.790330* 0.0015 FIRE: 47 16:56:33 -2525.790335* 0.0017 FIRE: 48 16:56:33 -2525.790341* 0.0020 FIRE: 49 16:56:33 -2525.790348* 0.0021 FIRE: 50 16:56:33 -2525.790356* 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -112.734535 Iterations: 172 Function evaluations: 383 Current VFE: -112.73453502479288 Energy of Supercell: -2416.579235909378 Unrelaxed Cell Volume: 8703.695101035053 Current Relaxed Cell Volume: 7895.868725396904 Current Relaxation Volume: 807.8263756381493 Current Cell: [[ 2.50882293e+01 0.00000000e+00 0.00000000e+00] [ 6.84716412e-05 1.77404630e+01 0.00000000e+00] [-2.28207589e-05 3.59869713e-04 1.77404633e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:42 -2525.791061* 0.0018 FIRE: 1 16:56:42 -2525.791062* 0.0018 FIRE: 2 16:56:42 -2525.791064* 0.0016 FIRE: 3 16:56:42 -2525.791066* 0.0014 FIRE: 4 16:56:42 -2525.791069* 0.0012 FIRE: 5 16:56:42 -2525.791072* 0.0010 FIRE: 6 16:56:42 -2525.791074* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -112.734549 Iterations: 350 Function evaluations: 649 Current VFE: -112.73454910037935 Energy of Supercell: -2416.579235909378 Unrelaxed Cell Volume: 8703.695101035053 Current Relaxed Cell Volume: 7895.868655040044 Current Relaxation Volume: 807.8264459950087 Current Cell: [[ 2.50882913e+01 0.00000000e+00 0.00000000e+00] [ 3.57968236e-09 1.77404409e+01 0.00000000e+00] [-2.86000649e-07 4.20762799e-06 1.77404415e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:48 -2525.791075* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -112.734549 Iterations: 116 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:50 -2525.791075* 0.0008 FIRE: 1 16:56:50 -2525.791075* 0.0009 FIRE: 2 16:56:50 -2525.791076* 0.0009 FIRE: 3 16:56:50 -2525.791077* 0.0009 FIRE: 4 16:56:50 -2525.791078* 0.0008 FIRE: 5 16:56:50 -2525.791080* 0.0008 FIRE: 6 16:56:50 -2525.791082* 0.0006 FIRE: 7 16:56:50 -2525.791083* 0.0006 FIRE: 8 16:56:50 -2525.791085* 0.0007 FIRE: 9 16:56:50 -2525.791088* 0.0007 FIRE: 10 16:56:50 -2525.791090* 0.0005 FIRE: 11 16:56:50 -2525.791092* 0.0003 FIRE: 12 16:56:50 -2525.791094* 0.0003 FIRE: 13 16:56:50 -2525.791095* 0.0001 FIRE: 14 16:56:50 -2525.791096* 0.0002 FIRE: 15 16:56:50 -2525.791096* 0.0002 FIRE: 16 16:56:51 -2525.791096* 0.0001 FIRE: 17 16:56:51 -2525.791096* 0.0001 FIRE: 18 16:56:51 -2525.791096* 0.0001 FIRE: 19 16:56:51 -2525.791096* 0.0001 FIRE: 20 16:56:51 -2525.791096* 0.0001 Optimization terminated successfully. Current function value: -112.734570 Iterations: 218 Function evaluations: 477 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -112.73457006306126 Vacancy Formation Energy (unrelaxed): 2.058413848388682 Unrelaxed Cell Volume: 8703.695101035053 Relaxed Cell Volume: 7895.868655040044 Relaxation Volume: 807.8264459950087 Relaxed Cell Vector: [25.088419337025716, 3.6685643262555155e-09, 17.740396966840763, -2.8334762416391937e-07, 4.2744718332479385e-06, 17.740397149608043] Unrelaxed Cell Vector: [20.570012532174587, 0.0, 20.570012532174587, 0.0, 0.0, 20.570012532174587] Relaxed Cell: [[ 2.50884193e+01 0.00000000e+00 0.00000000e+00] [ 3.66856433e-09 1.77403970e+01 0.00000000e+00] [-2.83347624e-07 4.27447183e-06 1.77403971e+01]] Unrelaxed Cell: [[20.57001253 0. 0. ] [ 0. 20.57001253 0. ] [ 0. 0. 20.57001253]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.0584138483859533, 2.0584138483854986, 2.058413848388682] Formation Energy By Size: [-25.471129045753855, -70.16896393569277, -112.73457006306126] Relaxation Volume By Size: [61.25831323644161, 509.42689924156184, 807.8264459950087] [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: [2.05841385 2.05841385] Fitting Results: (array([2.05841385e+00, 1.34910626e-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: [-25.47112905 -70.16896394] Fitting Results: (array([ -131.56708878, 13261.99496734]), 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: [ 61.25831324 509.42689924] Fitting Results: (array([ 1125.04308881, -132973.09694657]), 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: [2.05841385 2.05841385] Fitting Results: (array([ 2.05841385e+00, -1.85717000e-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: [ -70.16896394 -112.73457006] Fitting Results: (array([ -185.1296167 , 24831.50099815]), 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: [509.42689924 807.826446 ] Fitting Results: (array([ 1315.34063575, -174077.36708559]), 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: [2.05841385 2.05841385 2.05841385] Fitting Results: (array([ 2.05841385e+00, -4.43256948e-10]), array([3.29856655e-24]), 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: [ -25.47112905 -70.16896394 -112.73457006] Fitting Results: (array([ -155.57903999, 16620.20598067]), array([111.27724785]), 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: [ 61.25831324 509.42689924 807.826446 ] Fitting Results: (array([ 1210.35301702, -144904.18651151]), array([1404.59340403]), 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: [2.05841385 2.05841385 2.05841385] Fitting Results: (array([ 2.05841385e+00, -1.25402780e-08, 5.15697684e-08]), 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: [ -25.47112905 -70.16896394 -112.73457006] Fitting Results: (array([-2.41283880e+02, 8.68819618e+04, -2.99526840e+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: [ 61.25831324 509.42689924 807.826446 ] Fitting Results: (array([ 1514.84612851, -394530.93658488, 1064162.29837938]), 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: [2.05841385 2.05841385 2.05841385] Fitting Results: (array([ 2.05841385e+00, -6.73042187e-09, 1.20892759e-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: [ -25.47112905 -70.16896394 -112.73457006] Fitting Results: (array([-2.25875328e+02, 5.31372332e+04, -7.02167708e+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: [ 61.25831324 509.42689924 807.826446 ] Fitting Results: (array([ 1.46010245e+03, -2.74642288e+05, 2.49466927e+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: [2.05841385 2.05841385 2.05841385] Fitting Results: (array([ 2.05841385e+00, -4.81287538e-09, 3.91761626e-07]), 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: [ -25.47112905 -70.16896394 -112.73457006] Fitting Results: (array([-2.15842075e+02, 4.19997654e+04, -2.27542464e+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: [ 61.25831324 509.42689924 807.826446 ] Fitting Results: (array([ 1.42445620e+03, -2.35072968e+05, 8.08415405e+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: [[2.0584138483848737, 2.058413848394096], [2.0584138483890086], [2.0584138484037635], [2.058413848401111], [2.0584138483993843]] Formation Energy Fits By Size: [[-131.56708878450993, -185.1296167048848], [-155.57903999029153], [-241.2838798472132], [-225.875327987489], [-215.8420753748244]] Relaxation Volume Fits By Size: [[1125.0430888090343, 1315.3406357489025], [1210.3530170202807], [1514.8461285084406], [1460.1024535056442], [1424.4562016547898]] [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" 2.058413848394096 "source-unit" "eV" "source-std-uncert-value" 2.0962681901439693e-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" 2.938573218882084 "source-unit" "angstrom" } "host-b" { "source-value" 2.938573218882084 "source-unit" "angstrom" } "host-c" { "source-value" 2.938573218882084 "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" 3.52271025642838 "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" 2.938573218882084 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.938573218882084 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.938573218882084 "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" -185.1296167048848 "source-unit" "eV" "source-std-uncert-value" 56.15426314233231 } "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" 2.938573218882084 "source-unit" "angstrom" } "host-b" { "source-value" 2.938573218882084 "source-unit" "angstrom" } "host-c" { "source-value" 2.938573218882084 "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" 3.52271025642838 "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" 2.938573218882084 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.938573218882084 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.938573218882084 "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" 1315.3406357489025 "source-unit" "angstrom^3" "source-std-uncert-value" 199.50549276215853 } "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" 2.938573218882084 "source-unit" "angstrom" } "host-b" { "source-value" 2.938573218882084 "source-unit" "angstrom" } "host-c" { "source-value" 2.938573218882084 "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" ] } } ]