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: Sr fcc Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_004 [6.070152866840363] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[24.28061147 0. 0. ] [ 0. 24.28061147 0. ] [ 0. 0. 24.28061147]] Unrelaxed Cell Vector: [24.280611467361453, 0.0, 24.280611467361453, 0.0, 0.0, 24.280611467361453] Unrelaxed Cell Energy: -443.0346688399618 Energy of Unrelaxed Cell With Vacancy: -443.0346688399618 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:55 -439.573460* 0.2502 FIRE: 1 13:48:55 -439.581329* 0.2447 FIRE: 2 13:48:55 -439.596336* 0.2337 FIRE: 3 13:48:55 -439.617098* 0.2176 FIRE: 4 13:48:55 -439.641725* 0.1967 FIRE: 5 13:48:55 -439.668032* 0.1715 FIRE: 6 13:48:55 -439.693771* 0.1427 FIRE: 7 13:48:55 -439.716885* 0.1111 FIRE: 8 13:48:55 -439.737436* 0.0740 FIRE: 9 13:48:55 -439.752623* 0.0415 FIRE: 10 13:48:55 -439.760415* 0.0445 FIRE: 11 13:48:55 -439.761053* 0.0493 FIRE: 12 13:48:55 -439.761538* 0.0484 FIRE: 13 13:48:55 -439.762480* 0.0465 FIRE: 14 13:48:55 -439.763823* 0.0437 FIRE: 15 13:48:55 -439.765489* 0.0401 FIRE: 16 13:48:55 -439.767384* 0.0357 FIRE: 17 13:48:55 -439.769401* 0.0318 FIRE: 18 13:48:55 -439.771430* 0.0285 FIRE: 19 13:48:55 -439.773564* 0.0245 FIRE: 20 13:48:55 -439.775646* 0.0199 FIRE: 21 13:48:55 -439.777477* 0.0145 FIRE: 22 13:48:55 -439.778864* 0.0102 FIRE: 23 13:48:55 -439.779728* 0.0179 FIRE: 24 13:48:55 -439.780202* 0.0254 FIRE: 25 13:48:55 -439.780585* 0.0303 FIRE: 26 13:48:55 -439.781197* 0.0316 FIRE: 27 13:48:55 -439.782192* 0.0288 FIRE: 28 13:48:55 -439.783401* 0.0212 FIRE: 29 13:48:55 -439.784295* 0.0092 FIRE: 30 13:48:55 -439.784299* 0.0060 FIRE: 31 13:48:55 -439.784360* 0.0058 FIRE: 32 13:48:55 -439.784474* 0.0055 FIRE: 33 13:48:55 -439.784626* 0.0051 FIRE: 34 13:48:55 -439.784798* 0.0046 FIRE: 35 13:48:55 -439.784969* 0.0040 FIRE: 36 13:48:55 -439.785123* 0.0033 FIRE: 37 13:48:55 -439.785249* 0.0032 FIRE: 38 13:48:55 -439.785350* 0.0035 FIRE: 39 13:48:55 -439.785423* 0.0036 FIRE: 40 13:48:55 -439.785473* 0.0032 FIRE: 41 13:48:55 -439.785511* 0.0027 FIRE: 42 13:48:55 -439.785535* 0.0022 FIRE: 43 13:48:55 -439.785539* 0.0022 FIRE: 44 13:48:55 -439.785547* 0.0021 FIRE: 45 13:48:55 -439.785558* 0.0020 FIRE: 46 13:48:56 -439.785571* 0.0018 FIRE: 47 13:48:56 -439.785585* 0.0017 FIRE: 48 13:48:56 -439.785599* 0.0015 FIRE: 49 13:48:56 -439.785611* 0.0012 FIRE: 50 13:48:56 -439.785621* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.517979 Iterations: 267 Function evaluations: 520 Current VFE: 1.517978625329988 Energy of Supercell: -443.0346688399618 Unrelaxed Cell Volume: 14314.588193016276 Current Relaxed Cell Volume: 14301.316966902303 Current Relaxation Volume: 13.27122611397317 Current Cell: [[2.42731076e+01 0.00000000e+00 0.00000000e+00] [4.02211265e-05 2.42731052e+01 0.00000000e+00] [3.88049171e-05 9.46952581e-05 2.42731038e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:06 -439.786086* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.517979 Iterations: 279 Function evaluations: 525 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:21 -439.786086* 0.0010 FIRE: 1 13:49:21 -439.786087* 0.0009 FIRE: 2 13:49:21 -439.786088* 0.0009 FIRE: 3 13:49:21 -439.786089* 0.0008 FIRE: 4 13:49:21 -439.786091* 0.0008 FIRE: 5 13:49:21 -439.786093* 0.0007 FIRE: 6 13:49:21 -439.786095* 0.0006 FIRE: 7 13:49:21 -439.786097* 0.0005 FIRE: 8 13:49:21 -439.786099* 0.0005 FIRE: 9 13:49:21 -439.786101* 0.0004 FIRE: 10 13:49:21 -439.786103* 0.0003 FIRE: 11 13:49:21 -439.786104* 0.0003 FIRE: 12 13:49:22 -439.786105* 0.0003 FIRE: 13 13:49:22 -439.786106* 0.0003 FIRE: 14 13:49:22 -439.786106* 0.0003 FIRE: 15 13:49:22 -439.786106* 0.0003 FIRE: 16 13:49:22 -439.786106* 0.0003 FIRE: 17 13:49:22 -439.786106* 0.0002 FIRE: 18 13:49:22 -439.786106* 0.0002 FIRE: 19 13:49:22 -439.786106* 0.0002 FIRE: 20 13:49:22 -439.786106* 0.0002 Optimization terminated successfully. Current function value: 1.517958 Iterations: 295 Function evaluations: 597 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5179582460288543 Vacancy Formation Energy (unrelaxed): 1.7306041751564294 Unrelaxed Cell Volume: 14314.588193016276 Relaxed Cell Volume: 14301.316966902303 Relaxation Volume: 13.27122611397317 Relaxed Cell Vector: [24.27310126787151, -1.797579979672977e-06, 24.27310496107607, 2.7164966500949453e-06, -1.8253009116793297e-06, 24.273101543822435] Unrelaxed Cell Vector: [24.280611467361453, 0.0, 24.280611467361453, 0.0, 0.0, 24.280611467361453] Relaxed Cell: [[ 2.42731013e+01 0.00000000e+00 0.00000000e+00] [-1.79757998e-06 2.42731050e+01 0.00000000e+00] [ 2.71649665e-06 -1.82530091e-06 2.42731015e+01]] Unrelaxed Cell: [[24.28061147 0. 0. ] [ 0. 24.28061147 0. ] [ 0. 0. 24.28061147]] Supercell Size: 5 Unrelaxed Cell: [[30.35076433 0. 0. ] [ 0. 30.35076433 0. ] [ 0. 0. 30.35076433]] Unrelaxed Cell Vector: [30.350764334201816, 0.0, 30.350764334201816, 0.0, 0.0, 30.350764334201816] Unrelaxed Cell Energy: -865.3020875779587 Energy of Unrelaxed Cell With Vacancy: -865.3020875779587 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:36 -861.840879* 0.2502 FIRE: 1 13:49:36 -861.848749* 0.2447 FIRE: 2 13:49:36 -861.863757* 0.2337 FIRE: 3 13:49:36 -861.884520* 0.2176 FIRE: 4 13:49:36 -861.909151* 0.1967 FIRE: 5 13:49:36 -861.935463* 0.1715 FIRE: 6 13:49:37 -861.961208* 0.1428 FIRE: 7 13:49:37 -861.984333* 0.1111 FIRE: 8 13:49:37 -862.004902* 0.0740 FIRE: 9 13:49:37 -862.020121* 0.0415 FIRE: 10 13:49:37 -862.027971* 0.0445 FIRE: 11 13:49:37 -862.028694* 0.0493 FIRE: 12 13:49:37 -862.029181* 0.0483 FIRE: 13 13:49:37 -862.030126* 0.0465 FIRE: 14 13:49:37 -862.031473* 0.0437 FIRE: 15 13:49:37 -862.033145* 0.0401 FIRE: 16 13:49:37 -862.035045* 0.0357 FIRE: 17 13:49:37 -862.037066* 0.0317 FIRE: 18 13:49:37 -862.039097* 0.0284 FIRE: 19 13:49:37 -862.041229* 0.0245 FIRE: 20 13:49:37 -862.043302* 0.0198 FIRE: 21 13:49:37 -862.045112* 0.0144 FIRE: 22 13:49:37 -862.046462* 0.0101 FIRE: 23 13:49:37 -862.047273* 0.0179 FIRE: 24 13:49:37 -862.047686* 0.0254 FIRE: 25 13:49:37 -862.048021* 0.0303 FIRE: 26 13:49:37 -862.048623* 0.0316 FIRE: 27 13:49:37 -862.049684* 0.0287 FIRE: 28 13:49:37 -862.051070* 0.0212 FIRE: 29 13:49:37 -862.052263* 0.0093 FIRE: 30 13:49:37 -862.052625* 0.0052 FIRE: 31 13:49:37 -862.052683* 0.0049 FIRE: 32 13:49:37 -862.052791* 0.0046 FIRE: 33 13:49:37 -862.052937* 0.0043 FIRE: 34 13:49:37 -862.053103* 0.0039 FIRE: 35 13:49:38 -862.053272* 0.0036 FIRE: 36 13:49:38 -862.053429* 0.0033 FIRE: 37 13:49:38 -862.053564* 0.0031 FIRE: 38 13:49:38 -862.053685* 0.0028 FIRE: 39 13:49:38 -862.053788* 0.0027 FIRE: 40 13:49:38 -862.053879* 0.0027 FIRE: 41 13:49:38 -862.053963* 0.0027 FIRE: 42 13:49:38 -862.054036* 0.0023 FIRE: 43 13:49:38 -862.054081* 0.0015 FIRE: 44 13:49:38 -862.054082* 0.0025 FIRE: 45 13:49:38 -862.054087* 0.0025 FIRE: 46 13:49:38 -862.054096* 0.0024 FIRE: 47 13:49:38 -862.054108* 0.0022 FIRE: 48 13:49:38 -862.054123* 0.0020 FIRE: 49 13:49:38 -862.054139* 0.0018 FIRE: 50 13:49:38 -862.054156* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.517092 Iterations: 328 Function evaluations: 602 Current VFE: 1.5170917120641434 Energy of Supercell: -865.3020875779587 Unrelaxed Cell Volume: 27958.18006448493 Current Relaxed Cell Volume: 27944.96789898529 Current Relaxation Volume: 13.212165499640832 Current Cell: [[3.03459860e+01 0.00000000e+00 0.00000000e+00] [3.04431091e-05 3.03459808e+01 0.00000000e+00] [7.09161364e-05 5.83115135e-05 3.03459812e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:02 -862.054392* 0.0015 FIRE: 1 13:50:02 -862.054393* 0.0015 FIRE: 2 13:50:02 -862.054396* 0.0015 FIRE: 3 13:50:02 -862.054400* 0.0014 FIRE: 4 13:50:02 -862.054406* 0.0014 FIRE: 5 13:50:02 -862.054412* 0.0013 FIRE: 6 13:50:02 -862.054419* 0.0012 FIRE: 7 13:50:02 -862.054427* 0.0011 FIRE: 8 13:50:02 -862.054435* 0.0010 FIRE: 9 13:50:03 -862.054444* 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.517039 Iterations: 255 Function evaluations: 499 Current VFE: 1.5170390684879749 Energy of Supercell: -865.3020875779587 Unrelaxed Cell Volume: 27958.18006448493 Current Relaxed Cell Volume: 27944.94200751423 Current Relaxation Volume: 13.238056970702019 Current Cell: [[ 3.03459734e+01 0.00000000e+00 0.00000000e+00] [ 3.33768045e-05 3.03459802e+01 0.00000000e+00] [-1.05654231e-05 1.87280033e-05 3.03459662e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:25 -862.054444* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.517039 Iterations: 181 Function evaluations: 385 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:38 -862.054444* 0.0009 FIRE: 1 13:50:38 -862.054445* 0.0009 FIRE: 2 13:50:38 -862.054446* 0.0009 FIRE: 3 13:50:38 -862.054447* 0.0008 FIRE: 4 13:50:38 -862.054450* 0.0008 FIRE: 5 13:50:38 -862.054452* 0.0008 FIRE: 6 13:50:38 -862.054455* 0.0007 FIRE: 7 13:50:38 -862.054458* 0.0007 FIRE: 8 13:50:38 -862.054461* 0.0007 FIRE: 9 13:50:38 -862.054465* 0.0006 FIRE: 10 13:50:38 -862.054470* 0.0005 FIRE: 11 13:50:38 -862.054475* 0.0004 FIRE: 12 13:50:38 -862.054480* 0.0003 FIRE: 13 13:50:38 -862.054486* 0.0003 FIRE: 14 13:50:38 -862.054491* 0.0003 FIRE: 15 13:50:38 -862.054495* 0.0002 FIRE: 16 13:50:38 -862.054499* 0.0002 FIRE: 17 13:50:38 -862.054503* 0.0002 FIRE: 18 13:50:38 -862.054505* 0.0002 FIRE: 19 13:50:38 -862.054506* 0.0002 FIRE: 20 13:50:39 -862.054506* 0.0002 Optimization terminated successfully. Current function value: 1.516977 Iterations: 205 Function evaluations: 476 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5169771486034733 Vacancy Formation Energy (unrelaxed): 1.7306041751586463 Unrelaxed Cell Volume: 27958.18006448493 Relaxed Cell Volume: 27944.94200751423 Relaxation Volume: 13.238056970702019 Relaxed Cell Vector: [30.3459413011795, 3.2281913925834925e-05, 30.345939773204123, -1.0714134359005292e-05, 1.9294617203644603e-05, 30.345942310989507] Unrelaxed Cell Vector: [30.350764334201816, 0.0, 30.350764334201816, 0.0, 0.0, 30.350764334201816] Relaxed Cell: [[ 3.03459413e+01 0.00000000e+00 0.00000000e+00] [ 3.22819139e-05 3.03459398e+01 0.00000000e+00] [-1.07141344e-05 1.92946172e-05 3.03459423e+01]] Unrelaxed Cell: [[30.35076433 0. 0. ] [ 0. 30.35076433 0. ] [ 0. 0. 30.35076433]] Supercell Size: 6 Unrelaxed Cell: [[36.4209172 0. 0. ] [ 0. 36.4209172 0. ] [ 0. 0. 36.4209172]] Unrelaxed Cell Vector: [36.42091720104218, 0.0, 36.42091720104218, 0.0, 0.0, 36.42091720104218] Unrelaxed Cell Energy: -1495.2420073362373 Energy of Unrelaxed Cell With Vacancy: -1495.2420073362373 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:56 -1491.780799* 0.2502 FIRE: 1 13:50:56 -1491.788669* 0.2447 FIRE: 2 13:50:56 -1491.803677* 0.2337 FIRE: 3 13:50:56 -1491.824440* 0.2176 FIRE: 4 13:50:56 -1491.849071* 0.1967 FIRE: 5 13:50:56 -1491.875382* 0.1715 FIRE: 6 13:50:56 -1491.901128* 0.1428 FIRE: 7 13:50:56 -1491.924252* 0.1111 FIRE: 8 13:50:56 -1491.944820* 0.0740 FIRE: 9 13:50:56 -1491.960039* 0.0415 FIRE: 10 13:50:56 -1491.967887* 0.0445 FIRE: 11 13:50:56 -1491.968610* 0.0493 FIRE: 12 13:50:56 -1491.969097* 0.0483 FIRE: 13 13:50:56 -1491.970042* 0.0465 FIRE: 14 13:50:56 -1491.971391* 0.0437 FIRE: 15 13:50:56 -1491.973064* 0.0401 FIRE: 16 13:50:56 -1491.974965* 0.0357 FIRE: 17 13:50:56 -1491.976988* 0.0318 FIRE: 18 13:50:56 -1491.979023* 0.0285 FIRE: 19 13:50:56 -1491.981159* 0.0245 FIRE: 20 13:50:56 -1491.983237* 0.0198 FIRE: 21 13:50:56 -1491.985055* 0.0144 FIRE: 22 13:50:56 -1491.986415* 0.0101 FIRE: 23 13:50:56 -1491.987239* 0.0179 FIRE: 24 13:50:56 -1491.987665* 0.0254 FIRE: 25 13:50:56 -1491.988007* 0.0303 FIRE: 26 13:50:56 -1491.988606* 0.0316 FIRE: 27 13:50:56 -1491.989647* 0.0287 FIRE: 28 13:50:57 -1491.990991* 0.0211 FIRE: 29 13:50:57 -1491.992127* 0.0092 FIRE: 30 13:50:57 -1491.992450* 0.0052 FIRE: 31 13:50:57 -1491.992513* 0.0050 FIRE: 32 13:50:57 -1491.992631* 0.0046 FIRE: 33 13:50:57 -1491.992790* 0.0041 FIRE: 34 13:50:57 -1491.992973* 0.0037 FIRE: 35 13:50:57 -1491.993161* 0.0032 FIRE: 36 13:50:57 -1491.993338* 0.0028 FIRE: 37 13:50:57 -1491.993493* 0.0028 FIRE: 38 13:50:57 -1491.993635* 0.0029 FIRE: 39 13:50:57 -1491.993761* 0.0029 FIRE: 40 13:50:57 -1491.993875* 0.0028 FIRE: 41 13:50:57 -1491.993985* 0.0025 FIRE: 42 13:50:57 -1491.994088* 0.0022 FIRE: 43 13:50:57 -1491.994171* 0.0017 FIRE: 44 13:50:57 -1491.994218* 0.0027 FIRE: 45 13:50:57 -1491.994238* 0.0037 FIRE: 46 13:50:57 -1491.994247* 0.0036 FIRE: 47 13:50:57 -1491.994265* 0.0034 FIRE: 48 13:50:57 -1491.994288* 0.0031 FIRE: 49 13:50:57 -1491.994315* 0.0027 FIRE: 50 13:50:57 -1491.994343* 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: 1.516925 Iterations: 325 Function evaluations: 605 Current VFE: 1.5169246602374642 Energy of Supercell: -1495.2420073362373 Unrelaxed Cell Volume: 48311.735151429915 Current Relaxed Cell Volume: 48298.59289688203 Current Relaxation Volume: 13.142254547885386 Current Cell: [[3.64176157e+01 0.00000000e+00 0.00000000e+00] [3.21374068e-05 3.64176105e+01 0.00000000e+00] [3.25880731e-05 3.19547362e-05 3.64176169e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:43 -1491.994479* 0.0023 FIRE: 1 13:51:43 -1491.994481* 0.0022 FIRE: 2 13:51:43 -1491.994486* 0.0022 FIRE: 3 13:51:43 -1491.994493* 0.0021 FIRE: 4 13:51:43 -1491.994503* 0.0020 FIRE: 5 13:51:44 -1491.994513* 0.0018 FIRE: 6 13:51:44 -1491.994525* 0.0017 FIRE: 7 13:51:44 -1491.994538* 0.0015 FIRE: 8 13:51:44 -1491.994553* 0.0013 FIRE: 9 13:51:44 -1491.994569* 0.0011 FIRE: 10 13:51:44 -1491.994586* 0.0010 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.516817 Iterations: 149 Function evaluations: 345 Current VFE: 1.5168168275320113 Energy of Supercell: -1495.2420073362373 Unrelaxed Cell Volume: 48311.735151429915 Current Relaxed Cell Volume: 48298.55486239456 Current Relaxation Volume: 13.180289035357418 Current Cell: [[3.64176016e+01 0.00000000e+00 0.00000000e+00] [3.29669673e-05 3.64176056e+01 0.00000000e+00] [3.17608761e-05 3.21439920e-05 3.64176072e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:13 -1491.994586* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.516817 Iterations: 158 Function evaluations: 344 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:40 -1491.994586* 0.0010 FIRE: 1 13:52:40 -1491.994587* 0.0010 FIRE: 2 13:52:40 -1491.994589* 0.0010 FIRE: 3 13:52:40 -1491.994591* 0.0009 FIRE: 4 13:52:40 -1491.994594* 0.0009 FIRE: 5 13:52:40 -1491.994598* 0.0008 FIRE: 6 13:52:40 -1491.994602* 0.0008 FIRE: 7 13:52:41 -1491.994606* 0.0008 FIRE: 8 13:52:41 -1491.994612* 0.0007 FIRE: 9 13:52:41 -1491.994619* 0.0007 FIRE: 10 13:52:41 -1491.994626* 0.0006 FIRE: 11 13:52:41 -1491.994635* 0.0005 FIRE: 12 13:52:41 -1491.994644* 0.0004 FIRE: 13 13:52:41 -1491.994654* 0.0004 FIRE: 14 13:52:41 -1491.994664* 0.0004 FIRE: 15 13:52:41 -1491.994675* 0.0004 FIRE: 16 13:52:41 -1491.994686* 0.0003 FIRE: 17 13:52:41 -1491.994696* 0.0003 FIRE: 18 13:52:41 -1491.994706* 0.0002 FIRE: 19 13:52:41 -1491.994713* 0.0002 FIRE: 20 13:52:41 -1491.994718* 0.0001 Optimization terminated successfully. Current function value: 1.516685 Iterations: 200 Function evaluations: 469 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.516685217213535 Vacancy Formation Energy (unrelaxed): 1.730604175164899 Unrelaxed Cell Volume: 48311.735151429915 Relaxed Cell Volume: 48298.55486239456 Relaxation Volume: 13.180289035357418 Relaxed Cell Vector: [36.41757598387544, 3.177711263073096e-05, 36.417577714903416, 3.243461158222132e-05, 3.295589240503488e-05, 36.41757554864937] Unrelaxed Cell Vector: [36.42091720104218, 0.0, 36.42091720104218, 0.0, 0.0, 36.42091720104218] Relaxed Cell: [[3.64175760e+01 0.00000000e+00 0.00000000e+00] [3.17771126e-05 3.64175777e+01 0.00000000e+00] [3.24346116e-05 3.29558924e-05 3.64175755e+01]] Unrelaxed Cell: [[36.4209172 0. 0. ] [ 0. 36.4209172 0. ] [ 0. 0. 36.4209172]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7306041751564294, 1.7306041751586463, 1.730604175164899] Formation Energy By Size: [1.5179582460288543, 1.5169771486034733, 1.516685217213535] Relaxation Volume By Size: [13.27122611397317, 13.238056970702019, 13.180289035357418] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.73060418 1.73060418] Fitting Results: (array([ 1.73060418e+00, -2.90750244e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.51795825 1.51697715] Fitting Results: (array([1.5159478 , 0.12866851]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [13.27122611 13.23805697] Fitting Results: (array([13.20325656, 4.35005158]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.73060418 1.73060418] Fitting Results: (array([ 1.73060418e+00, -1.85520745e-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: [1.51697715 1.51668522] Fitting Results: (array([1.51628421, 0.08661701]), 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: [13.23805697 13.18028904] Fitting Results: (array([13.10093748, 17.13993686]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.73060418 1.73060418 1.73060418] Fitting Results: (array([ 1.73060418e+00, -6.88645737e-10]), array([8.48917895e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.51795825 1.51697715 1.51668522] Fitting Results: (array([1.51609576, 0.1179749 ]), array([6.13388041e-09]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [13.27122611 13.23805697 13.18028904] Fitting Results: (array([13.1582555, 7.602493 ]), array([0.00056742]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.73060418 1.73060418 1.73060418] Fitting Results: (array([ 1.73060418e+00, -8.64009922e-09, 2.76046531e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.51795825 1.51697715 1.51668522] Fitting Results: (array([ 1.51655602, -0.0957629 , 0.74202255]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [13.27122611 13.23805697 13.18028904] Fitting Results: (array([ 13.01826908, 72.61043165, -225.68472544]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.73060418 1.73060418 1.73060418] Fitting Results: (array([ 1.73060418e+00, -4.88546589e-09, 5.33599653e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.51795825 1.51697715 1.51668522] Fitting Results: (array([1.51647686, 0.00516294, 1.43433418]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [13.27122611 13.23805697 13.18028904] Fitting Results: (array([ 13.04234468, 41.91403471, -436.24997066]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.73060418 1.73060418 1.73060418] Fitting Results: (array([ 1.73060418e+00, -3.65213426e-09, 1.42277726e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.51795825 1.51697715 1.51668522] Fitting Results: (array([1.51642586, 0.03831531, 3.82447408]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [13.27122611 13.23805697 13.18028904] Fitting Results: (array([ 13.05785576, 31.83080299, -1163.20640898]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.7306041751609713, 1.730604175173488], [1.7306041751664765], [1.7306041751836], [1.730604175180655], [1.730604175178757]] Formation Energy Fits By Size: [[1.5159478004850397, 1.5162842125570268], [1.5160957582198769], [1.5165560156880356], [1.5164768581728176], [1.5164258597452307]] Relaxation Volume Fits By Size: [[13.203256558089654, 13.100937475818135], [13.15825549866248], [13.018269078221275], [13.042344683666062], [13.057855756966957]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.730604175173488 "source-unit" "eV" "source-std-uncert-value" 0.0001316103184763055 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "host-b" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "host-c" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.7306041751559793 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Sr" ] } } { "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" 1.5162842125570268 "source-unit" "eV" "source-std-uncert-value" 0.0003019904269270422 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "host-b" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "host-c" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.7306041751559793 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Sr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 13.100937475818135 "source-unit" "angstrom^3" "source-std-uncert-value" 0.13999326250797967 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "host-b" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "host-c" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Sr" ] } } ]