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: Li bcc MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001 [3.5090000331401834] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[17.54500017 0. 0. ] [ 0. 17.54500017 0. ] [ 0. 0. 17.54500017]] Unrelaxed Cell Vector: [17.545000165700916, 0.0, 17.545000165700916, 0.0, 0.0, 17.545000165700916] Unrelaxed Cell Energy: -412.5000000021865 Energy of Unrelaxed Cell With Vacancy: -412.5000000021865 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:39 -410.594587* 0.2318 FIRE: 1 16:11:39 -410.600810* 0.2377 FIRE: 2 16:11:39 -410.613737* 0.2486 FIRE: 3 16:11:39 -410.634222* 0.2622 FIRE: 4 16:11:39 -410.663192* 0.2746 FIRE: 5 16:11:39 -410.701058* 0.2801 FIRE: 6 16:11:39 -410.746924* 0.2727 FIRE: 7 16:11:39 -410.798133* 0.2492 FIRE: 8 16:11:39 -410.856596* 0.2078 FIRE: 9 16:11:39 -410.919222* 0.1555 FIRE: 10 16:11:39 -410.986596* 0.1321 FIRE: 11 16:11:39 -411.066369* 0.1566 FIRE: 12 16:11:39 -411.173030* 0.1807 FIRE: 13 16:11:39 -411.329259* 0.1975 FIRE: 14 16:11:39 -411.528199* 0.1934 FIRE: 15 16:11:39 -411.763161* 0.1713 FIRE: 16 16:11:39 -412.023858* 0.1755 FIRE: 17 16:11:39 -412.296753* 0.1603 FIRE: 18 16:11:39 -412.570024* 0.1948 FIRE: 19 16:11:39 -412.837916* 0.2246 FIRE: 20 16:11:39 -413.100031* 0.2336 FIRE: 21 16:11:39 -413.354226* 0.2171 FIRE: 22 16:11:39 -413.593910* 0.1863 FIRE: 23 16:11:39 -413.811543* 0.1744 FIRE: 24 16:11:39 -414.000716* 0.1451 FIRE: 25 16:11:39 -414.158323* 0.1110 FIRE: 26 16:11:39 -414.284768* 0.0759 FIRE: 27 16:11:39 -414.381317* 0.0585 FIRE: 28 16:11:39 -414.448954* 0.0524 FIRE: 29 16:11:39 -414.488832* 0.0446 FIRE: 30 16:11:39 -414.504011* 0.0483 FIRE: 31 16:11:39 -414.526669* 0.0305 FIRE: 32 16:11:39 -414.548415* 0.0215 FIRE: 33 16:11:39 -414.555604* 0.0312 FIRE: 34 16:11:39 -414.557617* 0.0283 FIRE: 35 16:11:39 -414.561065* 0.0227 FIRE: 36 16:11:39 -414.565013* 0.0179 FIRE: 37 16:11:39 -414.568559* 0.0156 FIRE: 38 16:11:39 -414.571273* 0.0129 FIRE: 39 16:11:39 -414.573458* 0.0136 FIRE: 40 16:11:39 -414.575876* 0.0167 FIRE: 41 16:11:39 -414.579607* 0.0171 FIRE: 42 16:11:39 -414.585258* 0.0186 FIRE: 43 16:11:39 -414.592836* 0.0195 FIRE: 44 16:11:39 -414.601941* 0.0192 FIRE: 45 16:11:39 -414.612744* 0.0163 FIRE: 46 16:11:39 -414.625763* 0.0151 FIRE: 47 16:11:39 -414.638955* 0.0127 FIRE: 48 16:11:39 -414.646774* 0.0109 FIRE: 49 16:11:39 -414.646995* 0.0173 FIRE: 50 16:11:39 -414.647964* 0.0151 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.758721 Iterations: 274 Function evaluations: 544 Current VFE: -4.7587206633554615 Energy of Supercell: -412.5000000021865 Unrelaxed Cell Volume: 5400.825306646662 Current Relaxed Cell Volume: 5698.892550285475 Current Relaxation Volume: -298.0672436388131 Current Cell: [[ 1.68258798e+01 0.00000000e+00 0.00000000e+00] [-1.53308797e-05 1.68258805e+01 0.00000000e+00] [ 8.85016260e-06 -2.02454634e-05 2.01295880e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:41 -415.608721* 0.1531 FIRE: 1 16:11:41 -415.621210* 0.1506 FIRE: 2 16:11:41 -415.645681* 0.1458 FIRE: 3 16:11:41 -415.681139* 0.1386 FIRE: 4 16:11:41 -415.726145* 0.1300 FIRE: 5 16:11:41 -415.778889* 0.1219 FIRE: 6 16:11:41 -415.837307* 0.1122 FIRE: 7 16:11:41 -415.899224* 0.1010 FIRE: 8 16:11:41 -415.969128* 0.0872 FIRE: 9 16:11:41 -416.045059* 0.0727 FIRE: 10 16:11:41 -416.124025* 0.0662 FIRE: 11 16:11:41 -416.202063* 0.0672 FIRE: 12 16:11:41 -416.274551* 0.0658 FIRE: 13 16:11:41 -416.335235* 0.0612 FIRE: 14 16:11:41 -416.379581* 0.0532 FIRE: 15 16:11:41 -416.411302* 0.0417 FIRE: 16 16:11:41 -416.432732* 0.0401 FIRE: 17 16:11:41 -416.444672* 0.0384 FIRE: 18 16:11:41 -416.447025* 0.0343 FIRE: 19 16:11:41 -416.448668* 0.0339 FIRE: 20 16:11:41 -416.451844* 0.0329 FIRE: 21 16:11:41 -416.456342* 0.0315 FIRE: 22 16:11:41 -416.461862* 0.0296 FIRE: 23 16:11:41 -416.468037* 0.0272 FIRE: 24 16:11:41 -416.474465* 0.0243 FIRE: 25 16:11:41 -416.480735* 0.0209 FIRE: 26 16:11:41 -416.487025* 0.0166 FIRE: 27 16:11:41 -416.492701* 0.0159 FIRE: 28 16:11:41 -416.497027* 0.0157 FIRE: 29 16:11:41 -416.499417* 0.0144 FIRE: 30 16:11:41 -416.499829* 0.0118 FIRE: 31 16:11:41 -416.499940* 0.0117 FIRE: 32 16:11:41 -416.500156* 0.0115 FIRE: 33 16:11:41 -416.500464* 0.0112 FIRE: 34 16:11:41 -416.500849* 0.0108 FIRE: 35 16:11:41 -416.501291* 0.0103 FIRE: 36 16:11:41 -416.501767* 0.0097 FIRE: 37 16:11:41 -416.502256* 0.0090 FIRE: 38 16:11:41 -416.502785* 0.0083 FIRE: 39 16:11:41 -416.503329* 0.0073 FIRE: 40 16:11:41 -416.503856* 0.0063 FIRE: 41 16:11:41 -416.504336* 0.0060 FIRE: 42 16:11:41 -416.504763* 0.0063 FIRE: 43 16:11:42 -416.505161* 0.0067 FIRE: 44 16:11:42 -416.505594* 0.0074 FIRE: 45 16:11:42 -416.506138* 0.0085 FIRE: 46 16:11:42 -416.506866* 0.0098 FIRE: 47 16:11:42 -416.507825* 0.0116 FIRE: 48 16:11:42 -416.509059* 0.0137 FIRE: 49 16:11:42 -416.510650* 0.0157 FIRE: 50 16:11:42 -416.512723* 0.0167 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -5.664100 Iterations: 186 Function evaluations: 406 Current VFE: -5.664099559682086 Energy of Supercell: -412.5000000021865 Unrelaxed Cell Volume: 5400.825306646662 Current Relaxed Cell Volume: 5709.8189482532225 Current Relaxation Volume: -308.99364160656023 Current Cell: [[ 1.68451898e+01 0.00000000e+00 0.00000000e+00] [-1.52547711e-05 1.68451987e+01 0.00000000e+00] [ 8.96385859e-06 -2.06551329e-05 2.01219605e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:43 -416.514100* 0.0173 FIRE: 1 16:11:43 -416.514137* 0.0173 FIRE: 2 16:11:43 -416.514211* 0.0173 FIRE: 3 16:11:43 -416.514320* 0.0172 FIRE: 4 16:11:43 -416.514463* 0.0172 FIRE: 5 16:11:43 -416.514637* 0.0171 FIRE: 6 16:11:43 -416.514841* 0.0170 FIRE: 7 16:11:43 -416.515070* 0.0168 FIRE: 8 16:11:43 -416.515352* 0.0167 FIRE: 9 16:11:43 -416.515691* 0.0164 FIRE: 10 16:11:43 -416.516095* 0.0160 FIRE: 11 16:11:43 -416.516568* 0.0154 FIRE: 12 16:11:43 -416.517113* 0.0146 FIRE: 13 16:11:43 -416.517728* 0.0134 FIRE: 14 16:11:43 -416.518398* 0.0117 FIRE: 15 16:11:43 -416.519090* 0.0094 FIRE: 16 16:11:43 -416.519737* 0.0061 FIRE: 17 16:11:43 -416.520235* 0.0031 FIRE: 18 16:11:43 -416.520478* 0.0059 FIRE: 19 16:11:43 -416.520445* 0.0089 FIRE: 20 16:11:43 -416.520468* 0.0087 FIRE: 21 16:11:43 -416.520511* 0.0082 FIRE: 22 16:11:43 -416.520571* 0.0076 FIRE: 23 16:11:43 -416.520644* 0.0068 FIRE: 24 16:11:43 -416.520726* 0.0058 FIRE: 25 16:11:43 -416.520811* 0.0048 FIRE: 26 16:11:43 -416.520895* 0.0036 FIRE: 27 16:11:43 -416.520981* 0.0025 FIRE: 28 16:11:43 -416.521064* 0.0021 FIRE: 29 16:11:43 -416.521141* 0.0020 FIRE: 30 16:11:43 -416.521210* 0.0020 FIRE: 31 16:11:43 -416.521276* 0.0026 FIRE: 32 16:11:43 -416.521351* 0.0031 FIRE: 33 16:11:43 -416.521454* 0.0038 FIRE: 34 16:11:43 -416.521611* 0.0044 FIRE: 35 16:11:43 -416.521870* 0.0059 FIRE: 36 16:11:43 -416.522326* 0.0082 FIRE: 37 16:11:43 -416.523190* 0.0114 FIRE: 38 16:11:43 -416.524968* 0.0159 FIRE: 39 16:11:43 -416.528846* 0.0213 FIRE: 40 16:11:43 -416.537304* 0.0244 FIRE: 41 16:11:43 -416.553920* 0.0264 FIRE: 42 16:11:43 -416.577982* 0.0277 FIRE: 43 16:11:43 -416.601694* 0.0266 FIRE: 44 16:11:43 -416.623573* 0.0241 FIRE: 45 16:11:43 -416.641235* 0.0197 FIRE: 46 16:11:43 -416.653660* 0.0211 FIRE: 47 16:11:43 -416.661584* 0.0223 FIRE: 48 16:11:43 -416.667216* 0.0225 FIRE: 49 16:11:43 -416.673728* 0.0253 FIRE: 50 16:11:43 -416.683543* 0.0260 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -5.836173 Iterations: 498 Function evaluations: 882 Current VFE: -5.8361729764909 Energy of Supercell: -412.5000000021865 Unrelaxed Cell Volume: 5400.825306646662 Current Relaxed Cell Volume: 5715.067710160079 Current Relaxation Volume: -314.2424035134163 Current Cell: [[ 1.67995252e+01 0.00000000e+00 0.00000000e+00] [-1.81034821e-02 1.68721789e+01 0.00000000e+00] [-9.07581147e-03 -4.20435448e-02 2.01629095e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:47 -416.686173* 0.0264 FIRE: 1 16:11:47 -416.686448* 0.0262 FIRE: 2 16:11:47 -416.686993* 0.0259 FIRE: 3 16:11:47 -416.687798* 0.0254 FIRE: 4 16:11:47 -416.688848* 0.0247 FIRE: 5 16:11:47 -416.690126* 0.0242 FIRE: 6 16:11:47 -416.691609* 0.0242 FIRE: 7 16:11:47 -416.693274* 0.0242 FIRE: 8 16:11:47 -416.695297* 0.0242 FIRE: 9 16:11:47 -416.697711* 0.0242 FIRE: 10 16:11:47 -416.700539* 0.0241 FIRE: 11 16:11:47 -416.703790* 0.0241 FIRE: 12 16:11:47 -416.707458* 0.0239 FIRE: 13 16:11:47 -416.711520* 0.0237 FIRE: 14 16:11:47 -416.715949* 0.0232 FIRE: 15 16:11:47 -416.720723* 0.0223 FIRE: 16 16:11:47 -416.725833* 0.0206 FIRE: 17 16:11:47 -416.731277* 0.0196 FIRE: 18 16:11:47 -416.737039* 0.0208 FIRE: 19 16:11:47 -416.743077* 0.0216 FIRE: 20 16:11:47 -416.749330* 0.0210 FIRE: 21 16:11:47 -416.755653* 0.0204 FIRE: 22 16:11:47 -416.761586* 0.0179 FIRE: 23 16:11:47 -416.766704* 0.0208 FIRE: 24 16:11:47 -416.771889* 0.0220 FIRE: 25 16:11:47 -416.779284* 0.0248 FIRE: 26 16:11:47 -416.790866* 0.0280 FIRE: 27 16:11:47 -416.805106* 0.0324 FIRE: 28 16:11:47 -416.819060* 0.0232 FIRE: 29 16:11:47 -416.830026* 0.0255 FIRE: 30 16:11:47 -416.838175* 0.0255 FIRE: 31 16:11:47 -416.846806* 0.0278 FIRE: 32 16:11:47 -416.858367* 0.0237 FIRE: 33 16:11:47 -416.873571* 0.0225 FIRE: 34 16:11:47 -416.891714* 0.0236 FIRE: 35 16:11:47 -416.910667* 0.0255 FIRE: 36 16:11:47 -416.928637* 0.0255 FIRE: 37 16:11:47 -416.944719* 0.0301 FIRE: 38 16:11:47 -416.958316* 0.0284 FIRE: 39 16:11:47 -416.969841* 0.0274 FIRE: 40 16:11:47 -416.979890* 0.0291 FIRE: 41 16:11:47 -416.987919* 0.0306 FIRE: 42 16:11:47 -416.993691* 0.0462 FIRE: 43 16:11:47 -417.001724* 0.0355 FIRE: 44 16:11:47 -417.012868* 0.0177 FIRE: 45 16:11:47 -417.021596* 0.0133 FIRE: 46 16:11:47 -417.025951* 0.0140 FIRE: 47 16:11:47 -417.027212* 0.0168 FIRE: 48 16:11:47 -417.027639* 0.0161 FIRE: 49 16:11:47 -417.028427* 0.0149 FIRE: 50 16:11:47 -417.029458* 0.0131 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.195510 Iterations: 629 Function evaluations: 1069 Current VFE: -6.195510156998353 Energy of Supercell: -412.5000000021865 Unrelaxed Cell Volume: 5400.825306646662 Current Relaxed Cell Volume: 5736.787438352084 Current Relaxation Volume: -335.9621317054216 Current Cell: [[ 1.67374304e+01 0.00000000e+00 0.00000000e+00] [ 7.48451715e-03 1.68837911e+01 0.00000000e+00] [ 9.51459252e-02 -1.11284363e-01 2.03006530e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:52 -417.045510* 0.0155 FIRE: 1 16:11:52 -417.045590* 0.0154 FIRE: 2 16:11:52 -417.045748* 0.0152 FIRE: 3 16:11:52 -417.045979* 0.0148 FIRE: 4 16:11:52 -417.046278* 0.0143 FIRE: 5 16:11:52 -417.046637* 0.0137 FIRE: 6 16:11:52 -417.047047* 0.0129 FIRE: 7 16:11:52 -417.047499* 0.0121 FIRE: 8 16:11:52 -417.048036* 0.0114 FIRE: 9 16:11:52 -417.048656* 0.0116 FIRE: 10 16:11:52 -417.049354* 0.0117 FIRE: 11 16:11:52 -417.050115* 0.0118 FIRE: 12 16:11:52 -417.050918* 0.0119 FIRE: 13 16:11:52 -417.051736* 0.0119 FIRE: 14 16:11:52 -417.052547* 0.0117 FIRE: 15 16:11:52 -417.053338* 0.0112 FIRE: 16 16:11:52 -417.054109* 0.0103 FIRE: 17 16:11:52 -417.054865* 0.0088 FIRE: 18 16:11:52 -417.055602* 0.0067 FIRE: 19 16:11:52 -417.056286* 0.0049 FIRE: 20 16:11:52 -417.056867* 0.0045 FIRE: 21 16:11:52 -417.057298* 0.0055 FIRE: 22 16:11:52 -417.057564* 0.0073 FIRE: 23 16:11:52 -417.057665* 0.0077 FIRE: 24 16:11:52 -417.057710* 0.0075 FIRE: 25 16:11:52 -417.057795* 0.0070 FIRE: 26 16:11:52 -417.057910* 0.0063 FIRE: 27 16:11:52 -417.058041* 0.0055 FIRE: 28 16:11:52 -417.058176* 0.0045 FIRE: 29 16:11:52 -417.058304* 0.0034 FIRE: 30 16:11:52 -417.058415* 0.0023 FIRE: 31 16:11:52 -417.058516* 0.0020 FIRE: 32 16:11:52 -417.058602* 0.0021 FIRE: 33 16:11:52 -417.058671* 0.0023 FIRE: 34 16:11:52 -417.058724* 0.0025 FIRE: 35 16:11:52 -417.058766* 0.0027 FIRE: 36 16:11:52 -417.058804* 0.0029 FIRE: 37 16:11:52 -417.058850* 0.0028 FIRE: 38 16:11:52 -417.058924* 0.0026 FIRE: 39 16:11:52 -417.059032* 0.0022 FIRE: 40 16:11:52 -417.059162* 0.0015 FIRE: 41 16:11:52 -417.059277* 0.0011 FIRE: 42 16:11:52 -417.059333* 0.0012 FIRE: 43 16:11:52 -417.059341* 0.0011 FIRE: 44 16:11:52 -417.059355* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.210275 Iterations: 513 Function evaluations: 880 Current VFE: -6.210274559804134 Energy of Supercell: -412.5000000021865 Unrelaxed Cell Volume: 5400.825306646662 Current Relaxed Cell Volume: 5740.215206163374 Current Relaxation Volume: -339.3898995167119 Current Cell: [[ 1.67174671e+01 0.00000000e+00 0.00000000e+00] [ 8.89205807e-03 1.68822565e+01 0.00000000e+00] [ 1.12233453e-01 -1.23497053e-01 2.03388880e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:56 -417.060275* 0.0020 FIRE: 1 16:11:56 -417.060277* 0.0020 FIRE: 2 16:11:56 -417.060281* 0.0019 FIRE: 3 16:11:56 -417.060287* 0.0019 FIRE: 4 16:11:56 -417.060296* 0.0019 FIRE: 5 16:11:56 -417.060305* 0.0018 FIRE: 6 16:11:56 -417.060316* 0.0018 FIRE: 7 16:11:56 -417.060328* 0.0017 FIRE: 8 16:11:56 -417.060342* 0.0017 FIRE: 9 16:11:56 -417.060358* 0.0016 FIRE: 10 16:11:56 -417.060375* 0.0015 FIRE: 11 16:11:56 -417.060393* 0.0014 FIRE: 12 16:11:56 -417.060412* 0.0013 FIRE: 13 16:11:56 -417.060431* 0.0011 FIRE: 14 16:11:56 -417.060449* 0.0011 FIRE: 15 16:11:56 -417.060467* 0.0010 FIRE: 16 16:11:56 -417.060485* 0.0009 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.210524 Iterations: 308 Function evaluations: 581 Current VFE: -6.210523834843741 Energy of Supercell: -412.5000000021865 Unrelaxed Cell Volume: 5400.825306646662 Current Relaxed Cell Volume: 5740.723229716784 Current Relaxation Volume: -339.8979230701216 Current Cell: [[ 1.67118288e+01 0.00000000e+00 0.00000000e+00] [ 8.48253723e-03 1.68841231e+01 0.00000000e+00] [ 1.12567965e-01 -1.24617229e-01 2.03453011e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:58 -417.060524* 0.0010 FIRE: 1 16:11:58 -417.060524* 0.0010 FIRE: 2 16:11:58 -417.060525* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.210525 Iterations: 192 Function evaluations: 407 Current VFE: -6.210525084703136 Energy of Supercell: -412.5000000021865 Unrelaxed Cell Volume: 5400.825306646662 Current Relaxed Cell Volume: 5740.723890776999 Current Relaxation Volume: -339.89858413033653 Current Cell: [[ 1.67118043e+01 0.00000000e+00 0.00000000e+00] [ 8.48168994e-03 1.68841394e+01 0.00000000e+00] [ 1.12564081e-01 -1.24622909e-01 2.03453137e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:00 -417.060525* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.210525 Iterations: 212 Function evaluations: 421 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:03 -417.060525* 0.0010 FIRE: 1 16:12:03 -417.060525* 0.0010 FIRE: 2 16:12:03 -417.060526* 0.0010 FIRE: 3 16:12:03 -417.060528* 0.0010 FIRE: 4 16:12:03 -417.060529* 0.0010 FIRE: 5 16:12:03 -417.060531* 0.0009 FIRE: 6 16:12:03 -417.060533* 0.0009 FIRE: 7 16:12:03 -417.060536* 0.0009 FIRE: 8 16:12:03 -417.060539* 0.0009 FIRE: 9 16:12:03 -417.060543* 0.0008 FIRE: 10 16:12:03 -417.060548* 0.0008 FIRE: 11 16:12:03 -417.060553* 0.0008 FIRE: 12 16:12:03 -417.060560* 0.0007 FIRE: 13 16:12:03 -417.060567* 0.0007 FIRE: 14 16:12:03 -417.060575* 0.0006 FIRE: 15 16:12:03 -417.060584* 0.0006 FIRE: 16 16:12:03 -417.060594* 0.0005 FIRE: 17 16:12:03 -417.060604* 0.0004 FIRE: 18 16:12:03 -417.060613* 0.0004 FIRE: 19 16:12:03 -417.060620* 0.0003 FIRE: 20 16:12:03 -417.060626* 0.0002 Optimization terminated successfully. Current function value: -6.210646 Iterations: 345 Function evaluations: 680 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -6.210645906059142 Vacancy Formation Energy (unrelaxed): 0.2554126270733832 Unrelaxed Cell Volume: 5400.825306646662 Relaxed Cell Volume: 5740.723890776999 Relaxation Volume: -339.89858413033653 Relaxed Cell Vector: [16.707684595316223, 0.008298185339033644, 16.886300770784043, 0.11226339829472658, -0.1257199269328904, 20.34884801159533] Unrelaxed Cell Vector: [17.545000165700916, 0.0, 17.545000165700916, 0.0, 0.0, 17.545000165700916] Relaxed Cell: [[ 1.67076846e+01 0.00000000e+00 0.00000000e+00] [ 8.29818534e-03 1.68863008e+01 0.00000000e+00] [ 1.12263398e-01 -1.25719927e-01 2.03488480e+01]] Unrelaxed Cell: [[17.54500017 0. 0. ] [ 0. 17.54500017 0. ] [ 0. 0. 17.54500017]] Supercell Size: 6 Unrelaxed Cell: [[21.0540002 0. 0. ] [ 0. 21.0540002 0. ] [ 0. 0. 21.0540002]] Unrelaxed Cell Vector: [21.054000198841102, 0.0, 21.054000198841102, 0.0, 0.0, 21.054000198841102] Unrelaxed Cell Energy: -712.8000000037581 Energy of Unrelaxed Cell With Vacancy: -712.8000000037581 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:06 -710.894587* 0.2318 FIRE: 1 16:12:06 -710.900810* 0.2377 FIRE: 2 16:12:06 -710.913736* 0.2486 FIRE: 3 16:12:06 -710.934220* 0.2622 FIRE: 4 16:12:06 -710.963184* 0.2746 FIRE: 5 16:12:06 -711.001029* 0.2801 FIRE: 6 16:12:06 -711.046840* 0.2727 FIRE: 7 16:12:06 -711.097928* 0.2492 FIRE: 8 16:12:06 -711.156115* 0.2078 FIRE: 9 16:12:06 -711.218168* 0.1556 FIRE: 10 16:12:06 -711.284508* 0.1320 FIRE: 11 16:12:06 -711.362846* 0.1562 FIRE: 12 16:12:06 -711.468480* 0.1793 FIRE: 13 16:12:06 -711.626252* 0.1944 FIRE: 14 16:12:06 -711.831245* 0.1886 FIRE: 15 16:12:06 -712.076471* 0.1619 FIRE: 16 16:12:06 -712.355614* 0.1737 FIRE: 17 16:12:06 -712.663814* 0.1757 FIRE: 18 16:12:06 -712.998864* 0.1669 FIRE: 19 16:12:06 -713.359172* 0.1729 FIRE: 20 16:12:06 -713.742240* 0.1833 FIRE: 21 16:12:06 -714.143313* 0.1837 FIRE: 22 16:12:06 -714.555151* 0.1756 FIRE: 23 16:12:06 -714.969153* 0.1749 FIRE: 24 16:12:06 -715.376715* 0.1913 FIRE: 25 16:12:06 -715.769937* 0.1976 FIRE: 26 16:12:06 -716.141633* 0.1914 FIRE: 27 16:12:06 -716.485173* 0.1725 FIRE: 28 16:12:06 -716.795049* 0.1804 FIRE: 29 16:12:06 -717.067913* 0.1813 FIRE: 30 16:12:06 -717.302736* 0.1690 FIRE: 31 16:12:06 -717.499341* 0.1410 FIRE: 32 16:12:06 -717.658098* 0.1064 FIRE: 33 16:12:06 -717.780216* 0.0684 FIRE: 34 16:12:06 -717.867156* 0.0571 FIRE: 35 16:12:06 -717.921636* 0.0487 FIRE: 36 16:12:06 -717.949032* 0.0402 FIRE: 37 16:12:06 -717.957202* 0.0632 FIRE: 38 16:12:06 -718.012827* 0.0342 FIRE: 39 16:12:06 -718.060972* 0.0302 FIRE: 40 16:12:06 -718.081920* 0.0377 FIRE: 41 16:12:06 -718.102517* 0.0371 FIRE: 42 16:12:06 -718.127740* 0.0196 FIRE: 43 16:12:06 -718.144558* 0.0202 FIRE: 44 16:12:06 -718.152097* 0.0336 FIRE: 45 16:12:06 -718.155721* 0.0294 FIRE: 46 16:12:07 -718.161740* 0.0216 FIRE: 47 16:12:07 -718.168271* 0.0126 FIRE: 48 16:12:07 -718.173688* 0.0113 FIRE: 49 16:12:07 -718.177462* 0.0106 FIRE: 50 16:12:07 -718.180288* 0.0159 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -8.750485 Iterations: 258 Function evaluations: 532 Current VFE: -8.750485268015495 Energy of Supercell: -712.8000000037581 Unrelaxed Cell Volume: 9332.626129885424 Current Relaxed Cell Volume: 9849.636013828127 Current Relaxation Volume: -517.0098839427028 Current Cell: [[ 2.40224184e+01 0.00000000e+00 0.00000000e+00] [-1.41728082e-04 2.02489133e+01 0.00000000e+00] [ 7.52782920e-05 2.29124189e-05 2.02489139e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:11 -719.900485* 0.1291 FIRE: 1 16:12:11 -719.915875* 0.1271 FIRE: 2 16:12:11 -719.946040* 0.1231 FIRE: 3 16:12:11 -719.989790* 0.1173 FIRE: 4 16:12:11 -720.045432* 0.1097 FIRE: 5 16:12:11 -720.110880* 0.1005 FIRE: 6 16:12:11 -720.183784* 0.0901 FIRE: 7 16:12:11 -720.261670* 0.0788 FIRE: 8 16:12:11 -720.350699* 0.0681 FIRE: 9 16:12:11 -720.449082* 0.0635 FIRE: 10 16:12:11 -720.553750* 0.0616 FIRE: 11 16:12:11 -720.660398* 0.0585 FIRE: 12 16:12:11 -720.761260* 0.0531 FIRE: 13 16:12:11 -720.843633* 0.0459 FIRE: 14 16:12:11 -720.910968* 0.0462 FIRE: 15 16:12:11 -720.965937* 0.0441 FIRE: 16 16:12:11 -721.010430* 0.0391 FIRE: 17 16:12:11 -721.045755* 0.0366 FIRE: 18 16:12:11 -721.073088* 0.0340 FIRE: 19 16:12:11 -721.094053* 0.0330 FIRE: 20 16:12:11 -721.111216* 0.0374 FIRE: 21 16:12:11 -721.127979* 0.0397 FIRE: 22 16:12:11 -721.147258* 0.0380 FIRE: 23 16:12:11 -721.169658* 0.0331 FIRE: 24 16:12:11 -721.193574* 0.0279 FIRE: 25 16:12:11 -721.216797* 0.0274 FIRE: 26 16:12:11 -721.236277* 0.0262 FIRE: 27 16:12:11 -721.248794* 0.0257 FIRE: 28 16:12:11 -721.253667* 0.0269 FIRE: 29 16:12:11 -721.262213* 0.0246 FIRE: 30 16:12:11 -721.275760* 0.0201 FIRE: 31 16:12:11 -721.289279* 0.0138 FIRE: 32 16:12:11 -721.299138* 0.0115 FIRE: 33 16:12:11 -721.304896* 0.0097 FIRE: 34 16:12:11 -721.308231* 0.0124 FIRE: 35 16:12:11 -721.310403* 0.0120 FIRE: 36 16:12:11 -721.311542* 0.0094 FIRE: 37 16:12:11 -721.311908* 0.0090 FIRE: 38 16:12:11 -721.312594* 0.0085 FIRE: 39 16:12:12 -721.313519* 0.0079 FIRE: 40 16:12:12 -721.314574* 0.0072 FIRE: 41 16:12:12 -721.315645* 0.0064 FIRE: 42 16:12:12 -721.316624* 0.0054 FIRE: 43 16:12:12 -721.317432* 0.0044 FIRE: 44 16:12:12 -721.318077* 0.0031 FIRE: 45 16:12:12 -721.318502* 0.0026 FIRE: 46 16:12:12 -721.318720* 0.0036 FIRE: 47 16:12:12 -721.318804* 0.0043 FIRE: 48 16:12:12 -721.318833* 0.0042 FIRE: 49 16:12:12 -721.318888* 0.0041 FIRE: 50 16:12:12 -721.318966* 0.0038 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -10.187033 Iterations: 214 Function evaluations: 446 Current VFE: -10.187033284196332 Energy of Supercell: -712.8000000037581 Unrelaxed Cell Volume: 9332.626129885424 Current Relaxed Cell Volume: 9875.317729488006 Current Relaxation Volume: -542.6915996025818 Current Cell: [[ 2.41868497e+01 0.00000000e+00 0.00000000e+00] [-1.39444169e-04 2.02062569e+01 0.00000000e+00] [ 7.49706281e-05 2.35992443e-05 2.02062583e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:15 -721.337033* 0.0068 FIRE: 1 16:12:15 -721.337085* 0.0068 FIRE: 2 16:12:15 -721.337185* 0.0066 FIRE: 3 16:12:15 -721.337331* 0.0063 FIRE: 4 16:12:15 -721.337515* 0.0060 FIRE: 5 16:12:15 -721.337732* 0.0056 FIRE: 6 16:12:15 -721.337971* 0.0052 FIRE: 7 16:12:15 -721.338223* 0.0046 FIRE: 8 16:12:15 -721.338507* 0.0040 FIRE: 9 16:12:15 -721.338810* 0.0035 FIRE: 10 16:12:15 -721.339113* 0.0031 FIRE: 11 16:12:15 -721.339392* 0.0027 FIRE: 12 16:12:15 -721.339615* 0.0022 FIRE: 13 16:12:15 -721.339758* 0.0017 FIRE: 14 16:12:15 -721.339814* 0.0020 FIRE: 15 16:12:15 -721.339819* 0.0020 FIRE: 16 16:12:15 -721.339827* 0.0019 FIRE: 17 16:12:15 -721.339840* 0.0018 FIRE: 18 16:12:15 -721.339855* 0.0018 FIRE: 19 16:12:15 -721.339874* 0.0017 FIRE: 20 16:12:15 -721.339894* 0.0016 FIRE: 21 16:12:15 -721.339916* 0.0015 FIRE: 22 16:12:15 -721.339941* 0.0014 FIRE: 23 16:12:15 -721.339968* 0.0013 FIRE: 24 16:12:15 -721.339996* 0.0011 FIRE: 25 16:12:15 -721.340024* 0.0011 FIRE: 26 16:12:15 -721.340050* 0.0011 FIRE: 27 16:12:15 -721.340075* 0.0011 FIRE: 28 16:12:15 -721.340099* 0.0013 FIRE: 29 16:12:15 -721.340124* 0.0014 FIRE: 30 16:12:15 -721.340155* 0.0014 FIRE: 31 16:12:15 -721.340191* 0.0012 FIRE: 32 16:12:15 -721.340231* 0.0009 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -10.190639 Iterations: 168 Function evaluations: 384 Current VFE: -10.190639010454333 Energy of Supercell: -712.8000000037581 Unrelaxed Cell Volume: 9332.626129885424 Current Relaxed Cell Volume: 9876.809140840982 Current Relaxation Volume: -544.1830109555576 Current Cell: [[ 2.42099535e+01 0.00000000e+00 0.00000000e+00] [-1.42643203e-04 2.01981327e+01 0.00000000e+00] [ 7.66830705e-05 2.33775934e-05 2.01981450e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:17 -721.340639* 0.0020 FIRE: 1 16:12:17 -721.340642* 0.0020 FIRE: 2 16:12:17 -721.340648* 0.0020 FIRE: 3 16:12:17 -721.340656* 0.0019 FIRE: 4 16:12:17 -721.340667* 0.0018 FIRE: 5 16:12:17 -721.340679* 0.0017 FIRE: 6 16:12:17 -721.340693* 0.0016 FIRE: 7 16:12:17 -721.340708* 0.0015 FIRE: 8 16:12:17 -721.340725* 0.0013 FIRE: 9 16:12:17 -721.340743* 0.0011 FIRE: 10 16:12:17 -721.340761* 0.0009 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: -10.190768 Iterations: 292 Function evaluations: 566 Current VFE: -10.190767928576975 Energy of Supercell: -712.8000000037581 Unrelaxed Cell Volume: 9332.626129885424 Current Relaxed Cell Volume: 9876.82348805938 Current Relaxation Volume: -544.1973581739567 Current Cell: [[ 2.42126700e+01 0.00000000e+00 0.00000000e+00] [-4.83540508e-04 2.01970094e+01 0.00000000e+00] [ 4.00787949e-05 -2.36704960e-05 2.01970314e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:21 -721.340768* 0.0010 FIRE: 1 16:12:21 -721.340769* 0.0010 FIRE: 2 16:12:21 -721.340771* 0.0010 FIRE: 3 16:12:21 -721.340774* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -10.190774 Iterations: 424 Function evaluations: 745 Current VFE: -10.19077400749336 Energy of Supercell: -712.8000000037581 Unrelaxed Cell Volume: 9332.626129885424 Current Relaxed Cell Volume: 9876.827971081806 Current Relaxation Volume: -544.2018411963818 Current Cell: [[ 2.42128205e+01 0.00000000e+00 0.00000000e+00] [-5.22649565e-04 2.01969502e+01 0.00000000e+00] [ 2.76181589e-04 -3.34300919e-06 2.01969742e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:25 -721.340774* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -10.190774 Iterations: 134 Function evaluations: 309 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:27 -721.340774* 0.0010 FIRE: 1 16:12:27 -721.340775* 0.0010 FIRE: 2 16:12:27 -721.340777* 0.0010 FIRE: 3 16:12:27 -721.340780* 0.0010 FIRE: 4 16:12:27 -721.340783* 0.0009 FIRE: 5 16:12:27 -721.340788* 0.0009 FIRE: 6 16:12:27 -721.340793* 0.0009 FIRE: 7 16:12:27 -721.340799* 0.0009 FIRE: 8 16:12:27 -721.340806* 0.0008 FIRE: 9 16:12:27 -721.340814* 0.0008 FIRE: 10 16:12:27 -721.340824* 0.0008 FIRE: 11 16:12:27 -721.340836* 0.0008 FIRE: 12 16:12:27 -721.340849* 0.0009 FIRE: 13 16:12:27 -721.340864* 0.0010 FIRE: 14 16:12:27 -721.340882* 0.0011 FIRE: 15 16:12:27 -721.340904* 0.0012 FIRE: 16 16:12:27 -721.340930* 0.0014 FIRE: 17 16:12:27 -721.340964* 0.0016 FIRE: 18 16:12:27 -721.341008* 0.0018 FIRE: 19 16:12:27 -721.341070* 0.0022 FIRE: 20 16:12:27 -721.341158* 0.0027 Optimization terminated successfully. Current function value: -10.191179 Iterations: 350 Function evaluations: 700 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -10.191179219513174 Vacancy Formation Energy (unrelaxed): 0.25541262707361057 Unrelaxed Cell Volume: 9332.626129885424 Relaxed Cell Volume: 9876.827971081806 Relaxation Volume: -544.2018411963818 Relaxed Cell Vector: [24.217995263455254, -0.0020002603557199555, 20.195128505296246, 0.0007918604237322324, -3.918285002874496e-06, 20.195381747294686] Unrelaxed Cell Vector: [21.054000198841102, 0.0, 21.054000198841102, 0.0, 0.0, 21.054000198841102] Relaxed Cell: [[ 2.42179953e+01 0.00000000e+00 0.00000000e+00] [-2.00026036e-03 2.01951285e+01 0.00000000e+00] [ 7.91860424e-04 -3.91828500e-06 2.01953817e+01]] Unrelaxed Cell: [[21.0540002 0. 0. ] [ 0. 21.0540002 0. ] [ 0. 0. 21.0540002]] Supercell Size: 7 Unrelaxed Cell: [[24.56300023 0. 0. ] [ 0. 24.56300023 0. ] [ 0. 0. 24.56300023]] Unrelaxed Cell Vector: [24.563000231981285, 0.0, 24.563000231981285, 0.0, 0.0, 24.563000231981285] Unrelaxed Cell Energy: -1131.900000005919 Energy of Unrelaxed Cell With Vacancy: -1131.900000005919 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:32 -1129.994587* 0.2318 FIRE: 1 16:12:32 -1130.000810* 0.2377 FIRE: 2 16:12:33 -1130.013736* 0.2486 FIRE: 3 16:12:33 -1130.034220* 0.2622 FIRE: 4 16:12:33 -1130.063184* 0.2746 FIRE: 5 16:12:33 -1130.101030* 0.2801 FIRE: 6 16:12:33 -1130.146846* 0.2727 FIRE: 7 16:12:33 -1130.197945* 0.2492 FIRE: 8 16:12:33 -1130.256165* 0.2078 FIRE: 9 16:12:33 -1130.318303* 0.1556 FIRE: 10 16:12:33 -1130.384853* 0.1320 FIRE: 11 16:12:33 -1130.463643* 0.1562 FIRE: 12 16:12:33 -1130.570127* 0.1794 FIRE: 13 16:12:33 -1130.729291* 0.1947 FIRE: 14 16:12:33 -1130.935623* 0.1894 FIRE: 15 16:12:33 -1131.183384* 0.1631 FIRE: 16 16:12:33 -1131.468508* 0.1701 FIRE: 17 16:12:33 -1131.788829* 0.1702 FIRE: 18 16:12:33 -1132.143720* 0.1611 FIRE: 19 16:12:33 -1132.531612* 0.1858 FIRE: 20 16:12:33 -1132.950196* 0.2021 FIRE: 21 16:12:33 -1133.397164* 0.2081 FIRE: 22 16:12:33 -1133.870256* 0.2040 FIRE: 23 16:12:33 -1134.366492* 0.1917 FIRE: 24 16:12:33 -1134.881231* 0.1890 FIRE: 25 16:12:33 -1135.407957* 0.1910 FIRE: 26 16:12:33 -1135.939027* 0.1852 FIRE: 27 16:12:33 -1136.466956* 0.1738 FIRE: 28 16:12:33 -1136.985580* 0.1816 FIRE: 29 16:12:33 -1137.490501* 0.2005 FIRE: 30 16:12:33 -1137.978652* 0.2131 FIRE: 31 16:12:33 -1138.447248* 0.2170 FIRE: 32 16:12:33 -1138.892483* 0.2110 FIRE: 33 16:12:33 -1139.310088* 0.1954 FIRE: 34 16:12:33 -1139.696131* 0.1729 FIRE: 35 16:12:33 -1140.047886* 0.1665 FIRE: 36 16:12:33 -1140.364213* 0.1756 FIRE: 37 16:12:33 -1140.645304* 0.1785 FIRE: 38 16:12:33 -1140.892307* 0.1725 FIRE: 39 16:12:33 -1141.106749* 0.1545 FIRE: 40 16:12:33 -1141.290214* 0.1295 FIRE: 41 16:12:33 -1141.445003* 0.1023 FIRE: 42 16:12:33 -1141.573230* 0.1107 FIRE: 43 16:12:33 -1141.676742* 0.1136 FIRE: 44 16:12:33 -1141.757303* 0.1091 FIRE: 45 16:12:33 -1141.816790* 0.0956 FIRE: 46 16:12:33 -1141.857273* 0.0726 FIRE: 47 16:12:33 -1141.881078* 0.0617 FIRE: 48 16:12:33 -1141.890825* 0.0762 FIRE: 49 16:12:33 -1141.958418* 0.0422 FIRE: 50 16:12:33 -1142.004920* 0.0395 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -14.311018 Iterations: 267 Function evaluations: 558 Current VFE: -14.311018289567073 Energy of Supercell: -1131.900000005919 Unrelaxed Cell Volume: 14819.864641438455 Current Relaxed Cell Volume: 15661.70744377264 Current Relaxation Volume: -841.8428023341858 Current Cell: [[ 2.36386660e+01 0.00000000e+00 0.00000000e+00] [-4.33708399e-04 2.80280685e+01 0.00000000e+00] [-5.26106979e-04 1.35005626e-03 2.36386664e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:38 -1144.561018* 0.1490 FIRE: 1 16:12:38 -1144.587032* 0.1458 FIRE: 2 16:12:38 -1144.637891* 0.1398 FIRE: 3 16:12:38 -1144.711355* 0.1311 FIRE: 4 16:12:38 -1144.804286* 0.1202 FIRE: 5 16:12:38 -1144.912899* 0.1079 FIRE: 6 16:12:38 -1145.033043* 0.1007 FIRE: 7 16:12:38 -1145.160485* 0.0933 FIRE: 8 16:12:38 -1145.305001* 0.0830 FIRE: 9 16:12:38 -1145.463135* 0.0689 FIRE: 10 16:12:38 -1145.629130* 0.0547 FIRE: 11 16:12:38 -1145.779437* 0.0504 FIRE: 12 16:12:38 -1145.906831* 0.0487 FIRE: 13 16:12:38 -1146.014992* 0.0504 FIRE: 14 16:12:38 -1146.107138* 0.0508 FIRE: 15 16:12:38 -1146.185881* 0.0492 FIRE: 16 16:12:38 -1146.253262* 0.0461 FIRE: 17 16:12:38 -1146.310909* 0.0423 FIRE: 18 16:12:38 -1146.360099* 0.0386 FIRE: 19 16:12:38 -1146.402116* 0.0347 FIRE: 20 16:12:38 -1146.438369* 0.0387 FIRE: 21 16:12:38 -1146.470511* 0.0413 FIRE: 22 16:12:38 -1146.500827* 0.0414 FIRE: 23 16:12:38 -1146.532314* 0.0382 FIRE: 24 16:12:38 -1146.567188* 0.0398 FIRE: 25 16:12:38 -1146.604738* 0.0400 FIRE: 26 16:12:38 -1146.641491* 0.0352 FIRE: 27 16:12:38 -1146.673543* 0.0316 FIRE: 28 16:12:38 -1146.698971* 0.0281 FIRE: 29 16:12:38 -1146.718343* 0.0315 FIRE: 30 16:12:38 -1146.733304* 0.0327 FIRE: 31 16:12:38 -1146.746089* 0.0316 FIRE: 32 16:12:38 -1146.758700* 0.0287 FIRE: 33 16:12:38 -1146.771527* 0.0258 FIRE: 34 16:12:38 -1146.782501* 0.0264 FIRE: 35 16:12:38 -1146.789455* 0.0249 FIRE: 36 16:12:38 -1146.808076* 0.0203 FIRE: 37 16:12:38 -1146.831925* 0.0129 FIRE: 38 16:12:38 -1146.847127* 0.0126 FIRE: 39 16:12:38 -1146.851092* 0.0122 FIRE: 40 16:12:38 -1146.852031* 0.0111 FIRE: 41 16:12:38 -1146.853647* 0.0090 FIRE: 42 16:12:38 -1146.855502* 0.0063 FIRE: 43 16:12:38 -1146.857136* 0.0048 FIRE: 44 16:12:38 -1146.858231* 0.0038 FIRE: 45 16:12:38 -1146.858764* 0.0039 FIRE: 46 16:12:38 -1146.859003* 0.0052 FIRE: 47 16:12:39 -1146.859315* 0.0057 FIRE: 48 16:12:39 -1146.859982* 0.0052 FIRE: 49 16:12:39 -1146.861093* 0.0044 FIRE: 50 16:12:39 -1146.862449* 0.0036 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -16.647874 Iterations: 178 Function evaluations: 399 Current VFE: -16.64787376250092 Energy of Supercell: -1131.900000005919 Unrelaxed Cell Volume: 14819.864641438455 Current Relaxed Cell Volume: 15698.10477904452 Current Relaxation Volume: -878.2401376060643 Current Cell: [[ 2.35753566e+01 0.00000000e+00 0.00000000e+00] [-4.43765514e-04 2.82445686e+01 0.00000000e+00] [-5.20602795e-04 1.39361570e-03 2.35751252e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:42 -1146.897874* 0.0092 FIRE: 1 16:12:42 -1146.897956* 0.0090 FIRE: 2 16:12:42 -1146.898117* 0.0088 FIRE: 3 16:12:42 -1146.898352* 0.0084 FIRE: 4 16:12:42 -1146.898651* 0.0080 FIRE: 5 16:12:42 -1146.899005* 0.0074 FIRE: 6 16:12:42 -1146.899401* 0.0068 FIRE: 7 16:12:42 -1146.899825* 0.0066 FIRE: 8 16:12:42 -1146.900313* 0.0065 FIRE: 9 16:12:42 -1146.900852* 0.0064 FIRE: 10 16:12:42 -1146.901425* 0.0064 FIRE: 11 16:12:43 -1146.902004* 0.0065 FIRE: 12 16:12:43 -1146.902561* 0.0067 FIRE: 13 16:12:43 -1146.903082* 0.0072 FIRE: 14 16:12:43 -1146.903583* 0.0080 FIRE: 15 16:12:43 -1146.904128* 0.0091 FIRE: 16 16:12:43 -1146.904828* 0.0105 FIRE: 17 16:12:43 -1146.905837* 0.0120 FIRE: 18 16:12:43 -1146.907354* 0.0137 FIRE: 19 16:12:43 -1146.909636* 0.0154 FIRE: 20 16:12:43 -1146.913057* 0.0166 FIRE: 21 16:12:43 -1146.918147* 0.0164 FIRE: 22 16:12:43 -1146.925570* 0.0172 FIRE: 23 16:12:43 -1146.936017* 0.0238 FIRE: 24 16:12:43 -1146.950391* 0.0302 FIRE: 25 16:12:43 -1146.969780* 0.0235 FIRE: 26 16:12:43 -1146.988290* 0.0224 FIRE: 27 16:12:43 -1147.003023* 0.0265 FIRE: 28 16:12:43 -1147.014462* 0.0358 FIRE: 29 16:12:43 -1147.022664* 0.0283 FIRE: 30 16:12:43 -1147.028615* 0.0265 FIRE: 31 16:12:43 -1147.035162* 0.0202 FIRE: 32 16:12:43 -1147.043293* 0.0164 FIRE: 33 16:12:43 -1147.051760* 0.0238 FIRE: 34 16:12:43 -1147.060229* 0.0353 FIRE: 35 16:12:43 -1147.069365* 0.0322 FIRE: 36 16:12:43 -1147.078984* 0.0208 FIRE: 37 16:12:43 -1147.088139* 0.0181 FIRE: 38 16:12:43 -1147.096097* 0.0181 FIRE: 39 16:12:43 -1147.103538* 0.0222 FIRE: 40 16:12:43 -1147.112047* 0.0239 FIRE: 41 16:12:43 -1147.122300* 0.0224 FIRE: 42 16:12:43 -1147.133549* 0.0218 FIRE: 43 16:12:43 -1147.145156* 0.0229 FIRE: 44 16:12:43 -1147.157657* 0.0262 FIRE: 45 16:12:43 -1147.171071* 0.0248 FIRE: 46 16:12:43 -1147.184355* 0.0194 FIRE: 47 16:12:43 -1147.196961* 0.0257 FIRE: 48 16:12:43 -1147.209113* 0.0285 FIRE: 49 16:12:43 -1147.220947* 0.0267 FIRE: 50 16:12:43 -1147.231944* 0.0238 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -16.991221 Iterations: 607 Function evaluations: 1057 Current VFE: -16.991220851350363 Energy of Supercell: -1131.900000005919 Unrelaxed Cell Volume: 14819.864641438455 Current Relaxed Cell Volume: 15737.68368145036 Current Relaxation Volume: -917.8190400119056 Current Cell: [[ 2.35587966e+01 0.00000000e+00 0.00000000e+00] [-3.15789013e-02 2.83413663e+01 0.00000000e+00] [-8.30177061e-03 5.04772550e-02 2.35703986e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:55 -1147.241221* 0.0254 FIRE: 1 16:12:55 -1147.241556* 0.0253 FIRE: 2 16:12:55 -1147.242221* 0.0252 FIRE: 3 16:12:55 -1147.243203* 0.0251 FIRE: 4 16:12:55 -1147.244484* 0.0249 FIRE: 5 16:12:55 -1147.246042* 0.0247 FIRE: 6 16:12:55 -1147.247849* 0.0244 FIRE: 7 16:12:55 -1147.249876* 0.0241 FIRE: 8 16:12:55 -1147.252337* 0.0237 FIRE: 9 16:12:55 -1147.255268* 0.0231 FIRE: 10 16:12:55 -1147.258696* 0.0224 FIRE: 11 16:12:55 -1147.262624* 0.0214 FIRE: 12 16:12:55 -1147.267031* 0.0201 FIRE: 13 16:12:55 -1147.271869* 0.0192 FIRE: 14 16:12:55 -1147.277069* 0.0184 FIRE: 15 16:12:55 -1147.282535* 0.0166 FIRE: 16 16:12:55 -1147.288149* 0.0154 FIRE: 17 16:12:55 -1147.293762* 0.0165 FIRE: 18 16:12:55 -1147.299222* 0.0177 FIRE: 19 16:12:55 -1147.304475* 0.0185 FIRE: 20 16:12:55 -1147.309636* 0.0173 FIRE: 21 16:12:55 -1147.314798* 0.0183 FIRE: 22 16:12:55 -1147.319630* 0.0177 FIRE: 23 16:12:55 -1147.323476* 0.0144 FIRE: 24 16:12:55 -1147.325890* 0.0186 FIRE: 25 16:12:55 -1147.326624* 0.0177 FIRE: 26 16:12:55 -1147.327994* 0.0160 FIRE: 27 16:12:55 -1147.329826* 0.0136 FIRE: 28 16:12:55 -1147.331906* 0.0116 FIRE: 29 16:12:55 -1147.334027* 0.0109 FIRE: 30 16:12:55 -1147.336033* 0.0100 FIRE: 31 16:12:55 -1147.337838* 0.0088 FIRE: 32 16:12:55 -1147.339584* 0.0076 FIRE: 33 16:12:55 -1147.341249* 0.0092 FIRE: 34 16:12:55 -1147.342839* 0.0093 FIRE: 35 16:12:55 -1147.344398* 0.0110 FIRE: 36 16:12:55 -1147.346055* 0.0134 FIRE: 37 16:12:55 -1147.348097* 0.0158 FIRE: 38 16:12:55 -1147.350986* 0.0177 FIRE: 39 16:12:55 -1147.355269* 0.0177 FIRE: 40 16:12:55 -1147.361152* 0.0121 FIRE: 41 16:12:55 -1147.367303* 0.0118 FIRE: 42 16:12:55 -1147.371636* 0.0230 FIRE: 43 16:12:55 -1147.374164* 0.0220 FIRE: 44 16:12:55 -1147.375366* 0.0199 FIRE: 45 16:12:55 -1147.377390* 0.0159 FIRE: 46 16:12:55 -1147.379676* 0.0104 FIRE: 47 16:12:55 -1147.381763* 0.0083 FIRE: 48 16:12:55 -1147.383505* 0.0088 FIRE: 49 16:12:55 -1147.385069* 0.0095 FIRE: 50 16:12:55 -1147.386746* 0.0121 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -17.143359 Iterations: 639 Function evaluations: 1073 Current VFE: -17.143359383251664 Energy of Supercell: -1131.900000005919 Unrelaxed Cell Volume: 14819.864641438455 Current Relaxed Cell Volume: 15752.647673209027 Current Relaxation Volume: -932.783031770572 Current Cell: [[ 2.35571316e+01 0.00000000e+00 0.00000000e+00] [-4.33829373e-02 2.84303812e+01 0.00000000e+00] [-3.13567144e-03 4.69436313e-02 2.35206039e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:10 -1147.393359* 0.0145 FIRE: 1 16:13:10 -1147.393412* 0.0145 FIRE: 2 16:13:10 -1147.393517* 0.0143 FIRE: 3 16:13:10 -1147.393671* 0.0140 FIRE: 4 16:13:10 -1147.393874* 0.0137 FIRE: 5 16:13:10 -1147.394121* 0.0132 FIRE: 6 16:13:10 -1147.394408* 0.0127 FIRE: 7 16:13:10 -1147.394733* 0.0121 FIRE: 8 16:13:10 -1147.395130* 0.0114 FIRE: 9 16:13:10 -1147.395609* 0.0111 FIRE: 10 16:13:10 -1147.396179* 0.0114 FIRE: 11 16:13:10 -1147.396849* 0.0118 FIRE: 12 16:13:10 -1147.397630* 0.0123 FIRE: 13 16:13:10 -1147.398536* 0.0129 FIRE: 14 16:13:10 -1147.399592* 0.0135 FIRE: 15 16:13:10 -1147.400832* 0.0143 FIRE: 16 16:13:10 -1147.402313* 0.0152 FIRE: 17 16:13:10 -1147.404109* 0.0161 FIRE: 18 16:13:10 -1147.406314* 0.0169 FIRE: 19 16:13:10 -1147.409030* 0.0171 FIRE: 20 16:13:10 -1147.412333* 0.0159 FIRE: 21 16:13:10 -1147.416192* 0.0117 FIRE: 22 16:13:10 -1147.420333* 0.0097 FIRE: 23 16:13:10 -1147.424331* 0.0101 FIRE: 24 16:13:10 -1147.428090* 0.0181 FIRE: 25 16:13:10 -1147.431885* 0.0210 FIRE: 26 16:13:10 -1147.436143* 0.0170 FIRE: 27 16:13:10 -1147.441707* 0.0159 FIRE: 28 16:13:10 -1147.448665* 0.0126 FIRE: 29 16:13:10 -1147.455013* 0.0126 FIRE: 30 16:13:10 -1147.460235* 0.0135 FIRE: 31 16:13:10 -1147.464390* 0.0156 FIRE: 32 16:13:10 -1147.468373* 0.0139 FIRE: 33 16:13:10 -1147.473410* 0.0139 FIRE: 34 16:13:10 -1147.479543* 0.0145 FIRE: 35 16:13:10 -1147.484538* 0.0110 FIRE: 36 16:13:10 -1147.486715* 0.0206 FIRE: 37 16:13:10 -1147.488823* 0.0156 FIRE: 38 16:13:10 -1147.491917* 0.0088 FIRE: 39 16:13:10 -1147.494670* 0.0078 FIRE: 40 16:13:10 -1147.496511* 0.0100 FIRE: 41 16:13:10 -1147.497638* 0.0111 FIRE: 42 16:13:10 -1147.498324* 0.0080 FIRE: 43 16:13:10 -1147.498714* 0.0055 FIRE: 44 16:13:10 -1147.498842* 0.0052 FIRE: 45 16:13:10 -1147.499080* 0.0046 FIRE: 46 16:13:10 -1147.499394* 0.0039 FIRE: 47 16:13:10 -1147.499744* 0.0033 FIRE: 48 16:13:10 -1147.500090* 0.0028 FIRE: 49 16:13:10 -1147.500398* 0.0028 FIRE: 50 16:13:10 -1147.500651* 0.0029 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -17.270583 Iterations: 693 Function evaluations: 1180 Current VFE: -17.270582650126016 Energy of Supercell: -1131.900000005919 Unrelaxed Cell Volume: 14819.864641438455 Current Relaxed Cell Volume: 15785.972326131361 Current Relaxation Volume: -966.1076846929063 Current Cell: [[ 2.35560909e+01 0.00000000e+00 0.00000000e+00] [-5.43184913e-02 2.85894058e+01 0.00000000e+00] [ 1.69896292e-02 3.21751560e-02 2.34402903e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:21 -1147.520583* 0.0080 FIRE: 1 16:13:21 -1147.520639* 0.0080 FIRE: 2 16:13:21 -1147.520749* 0.0079 FIRE: 3 16:13:21 -1147.520910* 0.0078 FIRE: 4 16:13:21 -1147.521116* 0.0077 FIRE: 5 16:13:21 -1147.521363* 0.0076 FIRE: 6 16:13:21 -1147.521643* 0.0074 FIRE: 7 16:13:21 -1147.521948* 0.0073 FIRE: 8 16:13:21 -1147.522305* 0.0071 FIRE: 9 16:13:21 -1147.522712* 0.0068 FIRE: 10 16:13:21 -1147.523164* 0.0065 FIRE: 11 16:13:21 -1147.523648* 0.0062 FIRE: 12 16:13:21 -1147.524153* 0.0059 FIRE: 13 16:13:21 -1147.524668* 0.0056 FIRE: 14 16:13:21 -1147.525193* 0.0054 FIRE: 15 16:13:21 -1147.525738* 0.0053 FIRE: 16 16:13:21 -1147.526323* 0.0053 FIRE: 17 16:13:21 -1147.526970* 0.0054 FIRE: 18 16:13:21 -1147.527688* 0.0054 FIRE: 19 16:13:21 -1147.528477* 0.0054 FIRE: 20 16:13:21 -1147.529337* 0.0051 FIRE: 21 16:13:21 -1147.530277* 0.0045 FIRE: 22 16:13:21 -1147.531268* 0.0036 FIRE: 23 16:13:21 -1147.532186* 0.0033 FIRE: 24 16:13:21 -1147.532846* 0.0042 FIRE: 25 16:13:21 -1147.533192* 0.0066 FIRE: 26 16:13:21 -1147.533260* 0.0062 FIRE: 27 16:13:21 -1147.533384* 0.0055 FIRE: 28 16:13:21 -1147.533543* 0.0046 FIRE: 29 16:13:21 -1147.533713* 0.0035 FIRE: 30 16:13:21 -1147.533877* 0.0029 FIRE: 31 16:13:21 -1147.534023* 0.0024 FIRE: 32 16:13:21 -1147.534151* 0.0021 FIRE: 33 16:13:21 -1147.534274* 0.0020 FIRE: 34 16:13:21 -1147.534391* 0.0020 FIRE: 35 16:13:21 -1147.534498* 0.0020 FIRE: 36 16:13:21 -1147.534603* 0.0021 FIRE: 37 16:13:21 -1147.534723* 0.0023 FIRE: 38 16:13:21 -1147.534880* 0.0027 FIRE: 39 16:13:21 -1147.535082* 0.0032 FIRE: 40 16:13:21 -1147.535352* 0.0036 FIRE: 41 16:13:21 -1147.535733* 0.0038 FIRE: 42 16:13:21 -1147.536240* 0.0036 FIRE: 43 16:13:21 -1147.536856* 0.0026 FIRE: 44 16:13:21 -1147.537509* 0.0024 FIRE: 45 16:13:21 -1147.537951* 0.0024 FIRE: 46 16:13:21 -1147.537989* 0.0043 FIRE: 47 16:13:21 -1147.538065* 0.0037 FIRE: 48 16:13:21 -1147.538188* 0.0026 FIRE: 49 16:13:21 -1147.538318* 0.0016 FIRE: 50 16:13:21 -1147.538428* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -17.293194 Iterations: 663 Function evaluations: 1125 Current VFE: -17.29319393569199 Energy of Supercell: -1131.900000005919 Unrelaxed Cell Volume: 14819.864641438455 Current Relaxed Cell Volume: 15797.185573579542 Current Relaxation Volume: -977.3209321410868 Current Cell: [[ 2.35722815e+01 0.00000000e+00 0.00000000e+00] [-4.98674322e-02 2.86515307e+01 0.00000000e+00] [ 1.82788462e-02 2.55381454e-02 2.33900027e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:32 -1147.543194* 0.0032 FIRE: 1 16:13:32 -1147.543211* 0.0031 FIRE: 2 16:13:32 -1147.543243* 0.0031 FIRE: 3 16:13:32 -1147.543291* 0.0030 FIRE: 4 16:13:32 -1147.543351* 0.0029 FIRE: 5 16:13:32 -1147.543422* 0.0028 FIRE: 6 16:13:32 -1147.543501* 0.0027 FIRE: 7 16:13:32 -1147.543586* 0.0026 FIRE: 8 16:13:32 -1147.543683* 0.0025 FIRE: 9 16:13:32 -1147.543790* 0.0023 FIRE: 10 16:13:32 -1147.543902* 0.0022 FIRE: 11 16:13:32 -1147.544016* 0.0020 FIRE: 12 16:13:32 -1147.544127* 0.0018 FIRE: 13 16:13:32 -1147.544230* 0.0019 FIRE: 14 16:13:32 -1147.544327* 0.0020 FIRE: 15 16:13:32 -1147.544422* 0.0020 FIRE: 16 16:13:32 -1147.544521* 0.0021 FIRE: 17 16:13:32 -1147.544621* 0.0022 FIRE: 18 16:13:32 -1147.544717* 0.0022 FIRE: 19 16:13:32 -1147.544797* 0.0023 FIRE: 20 16:13:32 -1147.544861* 0.0024 FIRE: 21 16:13:32 -1147.544928* 0.0025 FIRE: 22 16:13:32 -1147.545019* 0.0026 FIRE: 23 16:13:32 -1147.545134* 0.0027 FIRE: 24 16:13:32 -1147.545266* 0.0027 FIRE: 25 16:13:32 -1147.545427* 0.0024 FIRE: 26 16:13:32 -1147.545615* 0.0018 FIRE: 27 16:13:32 -1147.545769* 0.0012 FIRE: 28 16:13:32 -1147.545827* 0.0022 FIRE: 29 16:13:32 -1147.545847* 0.0020 FIRE: 30 16:13:32 -1147.545878* 0.0017 FIRE: 31 16:13:32 -1147.545911* 0.0012 FIRE: 32 16:13:32 -1147.545939* 0.0007 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -17.296709 Iterations: 393 Function evaluations: 695 Current VFE: -17.296708676347635 Energy of Supercell: -1131.900000005919 Unrelaxed Cell Volume: 14819.864641438455 Current Relaxed Cell Volume: 15800.271815487533 Current Relaxation Volume: -980.4071740490781 Current Cell: [[ 2.35834599e+01 0.00000000e+00 0.00000000e+00] [-4.81532298e-02 2.86700811e+01 0.00000000e+00] [ 1.68780585e-02 2.43426920e-02 2.33683537e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:39 -1147.546709* 0.0014 FIRE: 1 16:13:39 -1147.546712* 0.0014 FIRE: 2 16:13:39 -1147.546718* 0.0013 FIRE: 3 16:13:39 -1147.546726* 0.0013 FIRE: 4 16:13:39 -1147.546737* 0.0013 FIRE: 5 16:13:39 -1147.546750* 0.0012 FIRE: 6 16:13:39 -1147.546765* 0.0012 FIRE: 7 16:13:39 -1147.546781* 0.0011 FIRE: 8 16:13:39 -1147.546800* 0.0010 FIRE: 9 16:13:39 -1147.546821* 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: -17.296827 Iterations: 242 Function evaluations: 480 Current VFE: -17.29682696388727 Energy of Supercell: -1131.900000005919 Unrelaxed Cell Volume: 14819.864641438455 Current Relaxed Cell Volume: 15800.434256328632 Current Relaxation Volume: -980.569614890177 Current Cell: [[ 2.35849012e+01 0.00000000e+00 0.00000000e+00] [-4.81288517e-02 2.86709374e+01 0.00000000e+00] [ 1.69840558e-02 2.43478641e-02 2.33664680e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:44 -1147.546827* 0.0010 FIRE: 1 16:13:44 -1147.546829* 0.0010 FIRE: 2 16:13:44 -1147.546832* 0.0010 FIRE: 3 16:13:44 -1147.546837* 0.0010 FIRE: 4 16:13:44 -1147.546844* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -17.296844 Iterations: 184 Function evaluations: 398 Current VFE: -17.29684370396444 Energy of Supercell: -1131.900000005919 Unrelaxed Cell Volume: 14819.864641438455 Current Relaxed Cell Volume: 15800.458380859856 Current Relaxation Volume: -980.5937394214016 Current Cell: [[ 2.35851256e+01 0.00000000e+00 0.00000000e+00] [-4.81239038e-02 2.86710672e+01 0.00000000e+00] [ 1.69999048e-02 2.43511125e-02 2.33661755e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:48 -1147.546844* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -17.296844 Iterations: 212 Function evaluations: 412 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:52 -1147.546844* 0.0010 FIRE: 1 16:13:52 -1147.546845* 0.0010 FIRE: 2 16:13:52 -1147.546848* 0.0010 FIRE: 3 16:13:52 -1147.546853* 0.0010 FIRE: 4 16:13:52 -1147.546859* 0.0009 FIRE: 5 16:13:52 -1147.546866* 0.0009 FIRE: 6 16:13:52 -1147.546875* 0.0009 FIRE: 7 16:13:52 -1147.546884* 0.0009 FIRE: 8 16:13:52 -1147.546895* 0.0008 FIRE: 9 16:13:52 -1147.546908* 0.0008 FIRE: 10 16:13:52 -1147.546923* 0.0008 FIRE: 11 16:13:52 -1147.546940* 0.0007 FIRE: 12 16:13:52 -1147.546959* 0.0007 FIRE: 13 16:13:52 -1147.546978* 0.0006 FIRE: 14 16:13:52 -1147.546997* 0.0005 FIRE: 15 16:13:52 -1147.547015* 0.0005 FIRE: 16 16:13:52 -1147.547032* 0.0004 FIRE: 17 16:13:52 -1147.547046* 0.0004 FIRE: 18 16:13:52 -1147.547056* 0.0003 FIRE: 19 16:13:52 -1147.547062* 0.0003 FIRE: 20 16:13:52 -1147.547065* 0.0004 Optimization terminated successfully. Current function value: -17.297154 Iterations: 388 Function evaluations: 751 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -17.297154326890222 Vacancy Formation Energy (unrelaxed): 0.2554126270742927 Unrelaxed Cell Volume: 14819.864641438455 Relaxed Cell Volume: 15800.458380859856 Relaxation Volume: -980.5937394214016 Relaxed Cell Vector: [23.590623652739755, -0.048079876157172255, 28.674320938060443, 0.017380522294285418, 0.024506602180691096, 23.358935744165944] Unrelaxed Cell Vector: [24.563000231981285, 0.0, 24.563000231981285, 0.0, 0.0, 24.563000231981285] Relaxed Cell: [[ 2.35906237e+01 0.00000000e+00 0.00000000e+00] [-4.80798762e-02 2.86743209e+01 0.00000000e+00] [ 1.73805223e-02 2.45066022e-02 2.33589357e+01]] Unrelaxed Cell: [[24.56300023 0. 0. ] [ 0. 24.56300023 0. ] [ 0. 0. 24.56300023]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.2554126270733832, 0.25541262707361057, 0.2554126270742927] Formation Energy By Size: [-6.210645906059142, -10.191179219513174, -17.297154326890222] Relaxation Volume By Size: [-339.89858413033653, -544.2018411963818, -980.5937394214016] [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: [0.25541263 0.25541263] Fitting Results: (array([ 2.55412627e-01, -6.74786053e-11]), 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: [ -6.21064591 -10.19117922] Fitting Results: (array([ -15.65894476, 1181.03735674]), 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: [-339.89858413 -544.2018412 ] Fitting Results: (array([ -824.83818332, 60617.44989872]), 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: [0.25541263 0.25541263] Fitting Results: (array([ 2.55412627e-01, -3.97932288e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-10.19117922 -17.29715433] Fitting Results: (array([ -29.38290727, 4145.41325792]), 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: [-544.2018412 -980.59373942] Fitting Results: (array([ -1722.80358207, 254577.9760291 ]), 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: [0.25541263 0.25541263 0.25541263] Fitting Results: (array([ 2.55412627e-01, -1.63383687e-10]), array([9.07896979e-26]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ -6.21064591 -10.19117922 -17.29715433] Fitting Results: (array([ -21.81136383, 2041.48894149]), array([7.30538806]), 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: [-339.89858413 -544.2018412 -980.59373942] Fitting Results: (array([ -1227.39389113, 116917.20662707]), array([31275.44151687]), 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: [0.25541263 0.25541263 0.25541263] Fitting Results: (array([ 2.55412627e-01, -2.17032233e-09, 8.55560729e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ -6.21064591 -10.19117922 -17.29715433] Fitting Results: (array([-4.37709325e+01, 2.00441811e+04, -7.67457265e+04]), 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: [-339.89858413 -544.2018412 -980.59373942] Fitting Results: (array([-2.66421892e+03, 1.29484192e+06, -5.02150941e+06]), 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: [0.25541263 0.25541263 0.25541263] Fitting Results: (array([ 2.55412627e-01, -1.20644662e-09, 2.00565371e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ -6.21064591 -10.19117922 -17.29715433] Fitting Results: (array([-3.98229039e+01, 1.13979986e+04, -1.79911660e+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: [-339.89858413 -544.2018412 -980.59373942] Fitting Results: (array([-2.40589753e+03, 7.29118090e+05, -1.17717055e+07]), 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: [0.25541263 0.25541263 0.25541263] Fitting Results: (array([ 2.55412627e-01, -8.88318866e-10, 6.49946417e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ -6.21064591 -10.19117922 -17.29715433] Fitting Results: (array([-3.72521518e+01, 8.54432096e+03, -5.83016591e+05]), 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: [-339.89858413 -544.2018412 -980.59373942] Fitting Results: (array([-2.23769200e+03, 5.42400601e+05, -3.81470530e+07]), 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: [[0.255412627073923, 0.2554126270754528], [0.25541262707460877], [0.25541262707705675], [0.25541262707661666], [0.2554126270763302]] Formation Energy Fits By Size: [[-15.658944759972007, -29.38290726542127], [-21.81136382653868], [-43.77093247274707], [-39.82290394988706], [-37.2521518212981]] Relaxation Volume Fits By Size: [[-824.8381833200702, -1722.8035820718292], [-1227.3938911343282], [-2664.2189194728644], [-2405.897534129117], [-2237.691998787285]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 0.2554126270754528 "source-unit" "eV" "source-std-uncert-value" 0.00031062292578099004 } "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" 3.5090000331401834 "source-unit" "angstrom" } "host-b" { "source-value" 3.5090000331401834 "source-unit" "angstrom" } "host-c" { "source-value" 3.5090000331401834 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.650000000008744 "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" 3.5090000331401834 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5090000331401834 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5090000331401834 "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" [ "Li" ] } } { "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" -29.38290726542127 "source-unit" "eV" "source-std-uncert-value" 14.388025210678817 } "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" 3.5090000331401834 "source-unit" "angstrom" } "host-b" { "source-value" 3.5090000331401834 "source-unit" "angstrom" } "host-c" { "source-value" 3.5090000331401834 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.650000000008744 "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" 3.5090000331401834 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5090000331401834 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5090000331401834 "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" [ "Li" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -1722.8035820718292 "source-unit" "angstrom^3" "source-std-uncert-value" 941.4155158006589 } "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" 3.5090000331401834 "source-unit" "angstrom" } "host-b" { "source-value" 3.5090000331401834 "source-unit" "angstrom" } "host-c" { "source-value" 3.5090000331401834 "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" [ "Li" ] } } ]