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: Fe bcc EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 [2.860342010855675] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.30171005 0. 0. ] [ 0. 14.30171005 0. ] [ 0. 0. 14.30171005]] Unrelaxed Cell Vector: [14.301710054278375, 0.0, 14.301710054278375, 0.0, 0.0, 14.301710054278375] Unrelaxed Cell Energy: -1075.235416308781 Energy of Unrelaxed Cell With Vacancy: -1075.235416308781 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:44 -1070.045272* 0.3240 FIRE: 1 15:53:44 -1070.061690* 0.2884 FIRE: 2 15:53:44 -1070.089431* 0.2711 FIRE: 3 15:53:44 -1070.121038* 0.2591 FIRE: 4 15:53:44 -1070.151165* 0.2399 FIRE: 5 15:53:44 -1070.179657* 0.2108 FIRE: 6 15:53:44 -1070.209516* 0.1726 FIRE: 7 15:53:44 -1070.241167* 0.1246 FIRE: 8 15:53:44 -1070.273053* 0.0902 FIRE: 9 15:53:44 -1070.298495* 0.0945 FIRE: 10 15:53:44 -1070.319184* 0.1154 FIRE: 11 15:53:44 -1070.339147* 0.0609 FIRE: 12 15:53:44 -1070.353465* 0.0868 FIRE: 13 15:53:44 -1070.368587* 0.1409 FIRE: 14 15:53:44 -1070.390068* 0.0557 FIRE: 15 15:53:44 -1070.407891* 0.0594 FIRE: 16 15:53:44 -1070.425222* 0.0425 FIRE: 17 15:53:44 -1070.431897* 0.0514 FIRE: 18 15:53:44 -1070.435121* 0.0337 FIRE: 19 15:53:44 -1070.438547* 0.0296 FIRE: 20 15:53:44 -1070.440390* 0.0475 FIRE: 21 15:53:44 -1070.442194* 0.0489 FIRE: 22 15:53:44 -1070.444972* 0.0247 FIRE: 23 15:53:44 -1070.447175* 0.0230 FIRE: 24 15:53:44 -1070.447882* 0.0452 FIRE: 25 15:53:44 -1070.448102* 0.0415 FIRE: 26 15:53:44 -1070.448485* 0.0346 FIRE: 27 15:53:44 -1070.448936* 0.0251 FIRE: 28 15:53:44 -1070.449366* 0.0185 FIRE: 29 15:53:44 -1070.449724* 0.0168 FIRE: 30 15:53:44 -1070.450020* 0.0148 FIRE: 31 15:53:44 -1070.450306* 0.0144 FIRE: 32 15:53:44 -1070.450661* 0.0159 FIRE: 33 15:53:44 -1070.451097* 0.0150 FIRE: 34 15:53:44 -1070.451558* 0.0147 FIRE: 35 15:53:44 -1070.451950* 0.0137 FIRE: 36 15:53:44 -1070.452292* 0.0120 FIRE: 37 15:53:44 -1070.452741* 0.0118 FIRE: 38 15:53:44 -1070.453344* 0.0077 FIRE: 39 15:53:44 -1070.453864* 0.0080 FIRE: 40 15:53:44 -1070.454191* 0.0112 FIRE: 41 15:53:44 -1070.454453* 0.0056 FIRE: 42 15:53:44 -1070.454436* 0.0131 FIRE: 43 15:53:44 -1070.454475* 0.0109 FIRE: 44 15:53:44 -1070.454529* 0.0069 FIRE: 45 15:53:44 -1070.454573* 0.0031 FIRE: 46 15:53:44 -1070.454594* 0.0045 FIRE: 47 15:53:44 -1070.454606* 0.0058 FIRE: 48 15:53:44 -1070.454621* 0.0069 FIRE: 49 15:53:44 -1070.454640* 0.0061 FIRE: 50 15:53:44 -1070.454652* 0.0036 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -19.287582060945397 Energy of Supercell: -1075.235416308781 Unrelaxed Cell Volume: 2925.256192455009 Current Relaxed Cell Volume: 2850.8701538149276 Current Relaxation Volume: 74.38603864008155 Current Cell: [[ 1.27510382e+01 0.00000000e+00 0.00000000e+00] [ 1.39574739e-03 1.75342316e+01 0.00000000e+00] [-1.78773141e-02 6.94932768e-04 1.27510266e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:51 -1090.222057* 2.3042 FIRE: 1 15:53:51 -1090.880036* 1.6497 FIRE: 2 15:53:51 -1091.746244* 0.8959 FIRE: 3 15:53:51 -1092.449031* 0.6848 FIRE: 4 15:53:51 -1092.877177* 0.4639 FIRE: 5 15:53:51 -1093.113360* 0.3729 FIRE: 6 15:53:51 -1093.191192* 0.3303 FIRE: 7 15:53:51 -1093.203397* 0.3228 FIRE: 8 15:53:51 -1093.226347* 0.3080 FIRE: 9 15:53:51 -1093.257357* 0.2863 FIRE: 10 15:53:51 -1093.292939* 0.2587 FIRE: 11 15:53:51 -1093.329347* 0.2260 FIRE: 12 15:53:51 -1093.363127* 0.1898 FIRE: 13 15:53:51 -1093.391605* 0.1524 FIRE: 14 15:53:51 -1093.415063* 0.1140 FIRE: 15 15:53:51 -1093.430932* 0.0872 FIRE: 16 15:53:51 -1093.438504* 0.0955 FIRE: 17 15:53:51 -1093.439531* 0.1218 FIRE: 18 15:53:51 -1093.440316* 0.1202 FIRE: 19 15:53:51 -1093.441841* 0.1172 FIRE: 20 15:53:51 -1093.444015* 0.1127 FIRE: 21 15:53:51 -1093.446714* 0.1068 FIRE: 22 15:53:51 -1093.449785* 0.0997 FIRE: 23 15:53:51 -1093.453059* 0.0916 FIRE: 24 15:53:51 -1093.456367* 0.0828 FIRE: 25 15:53:51 -1093.459872* 0.0725 FIRE: 26 15:53:51 -1093.463347* 0.0612 FIRE: 27 15:53:51 -1093.466517* 0.0554 FIRE: 28 15:53:51 -1093.469128* 0.0645 FIRE: 29 15:53:51 -1093.471097* 0.0717 FIRE: 30 15:53:51 -1093.472612* 0.0753 FIRE: 31 15:53:51 -1093.474086* 0.0742 FIRE: 32 15:53:51 -1093.475957* 0.0676 FIRE: 33 15:53:51 -1093.478458* 0.0556 FIRE: 34 15:53:51 -1093.481408* 0.0390 FIRE: 35 15:53:51 -1093.484147* 0.0300 FIRE: 36 15:53:51 -1093.485767* 0.0251 FIRE: 37 15:53:51 -1093.485781* 0.0228 FIRE: 38 15:53:51 -1093.485915* 0.0215 FIRE: 39 15:53:51 -1093.486159* 0.0197 FIRE: 40 15:53:51 -1093.486465* 0.0170 FIRE: 41 15:53:51 -1093.486777* 0.0137 FIRE: 42 15:53:51 -1093.487042* 0.0112 FIRE: 43 15:53:51 -1093.487223* 0.0083 FIRE: 44 15:53:51 -1093.487310* 0.0065 FIRE: 45 15:53:51 -1093.487334* 0.0096 FIRE: 46 15:53:51 -1093.487340* 0.0094 FIRE: 47 15:53:51 -1093.487352* 0.0091 FIRE: 48 15:53:51 -1093.487369* 0.0087 FIRE: 49 15:53:51 -1093.487390* 0.0081 FIRE: 50 15:53:51 -1093.487415* 0.0075 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.863125 Iterations: 589 Function evaluations: 1032 Current VFE: -22.863124747475467 Energy of Supercell: -1075.235416308781 Unrelaxed Cell Volume: 2925.256192455009 Current Relaxed Cell Volume: 2811.5295646368277 Current Relaxation Volume: 113.72662781818144 Current Cell: [[ 1.25776438e+01 0.00000000e+00 0.00000000e+00] [ 1.23703550e-03 1.77723177e+01 0.00000000e+00] [-7.51987111e-04 1.41257470e-03 1.25776440e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:56 -1093.797599* 0.1281 FIRE: 1 15:53:56 -1093.798750* 0.1168 FIRE: 2 15:53:56 -1093.800655* 0.0957 FIRE: 3 15:53:56 -1093.802718* 0.0677 FIRE: 4 15:53:56 -1093.804424* 0.0368 FIRE: 5 15:53:56 -1093.805569* 0.0221 FIRE: 6 15:53:56 -1093.806264* 0.0253 FIRE: 7 15:53:56 -1093.806713* 0.0266 FIRE: 8 15:53:56 -1093.807061* 0.0302 FIRE: 9 15:53:56 -1093.807276* 0.0251 FIRE: 10 15:53:56 -1093.807340* 0.0244 FIRE: 11 15:53:56 -1093.807460* 0.0232 FIRE: 12 15:53:56 -1093.807622* 0.0213 FIRE: 13 15:53:56 -1093.807809* 0.0189 FIRE: 14 15:53:56 -1093.808000* 0.0158 FIRE: 15 15:53:56 -1093.808178* 0.0128 FIRE: 16 15:53:56 -1093.808331* 0.0105 FIRE: 17 15:53:56 -1093.808461* 0.0076 FIRE: 18 15:53:56 -1093.808555* 0.0071 FIRE: 19 15:53:56 -1093.808605* 0.0084 FIRE: 20 15:53:56 -1093.808613* 0.0136 FIRE: 21 15:53:56 -1093.808616* 0.0134 FIRE: 22 15:53:56 -1093.808623* 0.0131 FIRE: 23 15:53:56 -1093.808633* 0.0125 FIRE: 24 15:53:56 -1093.808646* 0.0119 FIRE: 25 15:53:56 -1093.808660* 0.0111 FIRE: 26 15:53:56 -1093.808676* 0.0101 FIRE: 27 15:53:56 -1093.808691* 0.0090 FIRE: 28 15:53:56 -1093.808708* 0.0078 FIRE: 29 15:53:56 -1093.808724* 0.0062 FIRE: 30 15:53:56 -1093.808740* 0.0045 FIRE: 31 15:53:56 -1093.808753* 0.0027 FIRE: 32 15:53:56 -1093.808764* 0.0026 FIRE: 33 15:53:56 -1093.808773* 0.0031 FIRE: 34 15:53:56 -1093.808782* 0.0034 FIRE: 35 15:53:56 -1093.808792* 0.0036 FIRE: 36 15:53:56 -1093.808805* 0.0034 FIRE: 37 15:53:56 -1093.808819* 0.0028 FIRE: 38 15:53:56 -1093.808831* 0.0018 FIRE: 39 15:53:56 -1093.808838* 0.0013 FIRE: 40 15:53:56 -1093.808837* 0.0016 FIRE: 41 15:53:56 -1093.808837* 0.0014 FIRE: 42 15:53:56 -1093.808838* 0.0012 FIRE: 43 15:53:56 -1093.808840* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.874846 Iterations: 615 Function evaluations: 1042 Current VFE: -22.874845694078658 Energy of Supercell: -1075.235416308781 Unrelaxed Cell Volume: 2925.256192455009 Current Relaxed Cell Volume: 2811.322651283782 Current Relaxation Volume: 113.93354117122726 Current Cell: [[ 1.25717108e+01 0.00000000e+00 0.00000000e+00] [ 9.28083969e-06 1.77877870e+01 0.00000000e+00] [-2.53453694e-05 1.11115265e-05 1.25717110e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:01 -1093.809320* 0.0044 FIRE: 1 15:54:01 -1093.809323* 0.0040 FIRE: 2 15:54:01 -1093.809328* 0.0033 FIRE: 3 15:54:01 -1093.809333* 0.0023 FIRE: 4 15:54:01 -1093.809337* 0.0012 FIRE: 5 15:54:01 -1093.809340* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.874865 Iterations: 176 Function evaluations: 374 Current VFE: -22.874865357309318 Energy of Supercell: -1075.235416308781 Unrelaxed Cell Volume: 2925.256192455009 Current Relaxed Cell Volume: 2811.3205592987356 Current Relaxation Volume: 113.93563315627352 Current Cell: [[ 1.25715272e+01 0.00000000e+00 0.00000000e+00] [ 9.49799050e-06 1.77882940e+01 0.00000000e+00] [-2.51460018e-05 1.12021756e-05 1.25715269e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:03 -1093.809340* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.874865 Iterations: 195 Function evaluations: 398 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:05 -1093.809340* 0.0010 FIRE: 1 15:54:05 -1093.809340* 0.0009 FIRE: 2 15:54:05 -1093.809341* 0.0008 FIRE: 3 15:54:05 -1093.809342* 0.0006 FIRE: 4 15:54:05 -1093.809343* 0.0005 FIRE: 5 15:54:05 -1093.809343* 0.0005 FIRE: 6 15:54:05 -1093.809344* 0.0004 FIRE: 7 15:54:05 -1093.809345* 0.0003 FIRE: 8 15:54:05 -1093.809345* 0.0002 FIRE: 9 15:54:05 -1093.809346* 0.0003 FIRE: 10 15:54:05 -1093.809346* 0.0004 FIRE: 11 15:54:05 -1093.809346* 0.0004 FIRE: 12 15:54:05 -1093.809346* 0.0004 FIRE: 13 15:54:05 -1093.809346* 0.0004 FIRE: 14 15:54:05 -1093.809346* 0.0003 FIRE: 15 15:54:05 -1093.809346* 0.0003 FIRE: 16 15:54:05 -1093.809346* 0.0002 FIRE: 17 15:54:05 -1093.809346* 0.0001 FIRE: 18 15:54:05 -1093.809346* 0.0001 FIRE: 19 15:54:05 -1093.809346* 0.0001 FIRE: 20 15:54:05 -1093.809346* 0.0001 Optimization terminated successfully. Current function value: -22.874872 Iterations: 202 Function evaluations: 468 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -22.874872059177733 Vacancy Formation Energy (unrelaxed): 0.8892030552913184 Unrelaxed Cell Volume: 2925.256192455009 Relaxed Cell Volume: 2811.3205592987356 Relaxation Volume: 113.93563315627352 Relaxed Cell Vector: [12.571371243019932, 9.759333693325541e-06, 17.788795458891624, -2.4726181512162946e-05, 1.130559617601928e-05, 12.571371387035764] Unrelaxed Cell Vector: [14.301710054278375, 0.0, 14.301710054278375, 0.0, 0.0, 14.301710054278375] Relaxed Cell: [[ 1.25713712e+01 0.00000000e+00 0.00000000e+00] [ 9.75933369e-06 1.77887955e+01 0.00000000e+00] [-2.47261815e-05 1.13055962e-05 1.25713714e+01]] Unrelaxed Cell: [[14.30171005 0. 0. ] [ 0. 14.30171005 0. ] [ 0. 0. 14.30171005]] Supercell Size: 6 Unrelaxed Cell: [[17.16205207 0. 0. ] [ 0. 17.16205207 0. ] [ 0. 0. 17.16205207]] Unrelaxed Cell Vector: [17.162052065134052, 0.0, 17.162052065134052, 0.0, 0.0, 17.162052065134052] Unrelaxed Cell Energy: -1858.0067993812058 Energy of Unrelaxed Cell With Vacancy: -1858.0067993812058 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:08 -1852.816655* 0.3240 FIRE: 1 15:54:08 -1852.833072* 0.2884 FIRE: 2 15:54:08 -1852.860814* 0.2711 FIRE: 3 15:54:08 -1852.892441* 0.2591 FIRE: 4 15:54:08 -1852.922636* 0.2399 FIRE: 5 15:54:08 -1852.951245* 0.2109 FIRE: 6 15:54:08 -1852.981199* 0.1727 FIRE: 7 15:54:08 -1853.012787* 0.1246 FIRE: 8 15:54:08 -1853.044289* 0.0898 FIRE: 9 15:54:08 -1853.069094* 0.0949 FIRE: 10 15:54:08 -1853.089622* 0.1154 FIRE: 11 15:54:08 -1853.110728* 0.0625 FIRE: 12 15:54:08 -1853.126665* 0.0859 FIRE: 13 15:54:08 -1853.141450* 0.1400 FIRE: 14 15:54:08 -1853.163043* 0.0569 FIRE: 15 15:54:08 -1853.188045* 0.0628 FIRE: 16 15:54:08 -1853.222680* 0.0386 FIRE: 17 15:54:08 -1853.259463* 0.0589 FIRE: 18 15:54:08 -1853.297667* 0.0883 FIRE: 19 15:54:08 -1853.342670* 0.0472 FIRE: 20 15:54:08 -1853.391199* 0.0472 FIRE: 21 15:54:08 -1853.436856* 0.0565 FIRE: 22 15:54:08 -1853.470372* 0.0765 FIRE: 23 15:54:08 -1853.484523* 0.0652 FIRE: 24 15:54:08 -1853.491185* 0.0595 FIRE: 25 15:54:08 -1853.492272* 0.0427 FIRE: 26 15:54:08 -1853.493827* 0.0205 FIRE: 27 15:54:08 -1853.495382* 0.0184 FIRE: 28 15:54:08 -1853.497082* 0.0213 FIRE: 29 15:54:08 -1853.499078* 0.0154 FIRE: 30 15:54:08 -1853.500980* 0.0124 FIRE: 31 15:54:08 -1853.502398* 0.0227 FIRE: 32 15:54:08 -1853.503745* 0.0262 FIRE: 33 15:54:08 -1853.505328* 0.0146 FIRE: 34 15:54:08 -1853.506761* 0.0208 FIRE: 35 15:54:08 -1853.508311* 0.0250 FIRE: 36 15:54:08 -1853.510239* 0.0190 FIRE: 37 15:54:08 -1853.511986* 0.0167 FIRE: 38 15:54:08 -1853.513755* 0.0122 FIRE: 39 15:54:08 -1853.514934* 0.0097 FIRE: 40 15:54:08 -1853.515709* 0.0264 FIRE: 41 15:54:08 -1853.515965* 0.0140 FIRE: 42 15:54:08 -1853.516202* 0.0063 FIRE: 43 15:54:08 -1853.516357* 0.0166 FIRE: 44 15:54:08 -1853.516594* 0.0165 FIRE: 45 15:54:08 -1853.516851* 0.0051 FIRE: 46 15:54:08 -1853.516927* 0.0090 FIRE: 47 15:54:08 -1853.516939* 0.0076 FIRE: 48 15:54:08 -1853.516959* 0.0050 FIRE: 49 15:54:08 -1853.516980* 0.0027 FIRE: 50 15:54:08 -1853.516996* 0.0026 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.057699 Iterations: 562 Function evaluations: 997 Current VFE: -26.057698872675473 Energy of Supercell: -1858.0067993812058 Unrelaxed Cell Volume: 5054.842700562261 Current Relaxed Cell Volume: 5026.286613576504 Current Relaxation Volume: 28.556086985756338 Current Cell: [[ 1.55477689e+01 0.00000000e+00 0.00000000e+00] [-3.47177533e-03 1.55477721e+01 0.00000000e+00] [-7.54000733e-04 3.76749564e-03 2.07927057e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:16 -1879.763557* 4.1648 FIRE: 1 15:54:16 -1882.107436* 2.5475 FIRE: 2 15:54:16 -1884.254743* 1.2938 FIRE: 3 15:54:16 -1885.905315* 1.3189 FIRE: 4 15:54:16 -1887.267577* 1.2046 FIRE: 5 15:54:16 -1888.438002* 0.9625 FIRE: 6 15:54:16 -1889.439848* 0.7934 FIRE: 7 15:54:16 -1890.271428* 0.6401 FIRE: 8 15:54:16 -1890.940339* 0.4928 FIRE: 9 15:54:16 -1891.457500* 0.3361 FIRE: 10 15:54:16 -1891.832242* 0.4248 FIRE: 11 15:54:16 -1892.072736* 0.5150 FIRE: 12 15:54:16 -1892.192053* 0.5059 FIRE: 13 15:54:16 -1892.212484* 0.4108 FIRE: 14 15:54:16 -1892.261785* 0.3803 FIRE: 15 15:54:16 -1892.346807* 0.3232 FIRE: 16 15:54:16 -1892.445630* 0.2467 FIRE: 17 15:54:16 -1892.536237* 0.1623 FIRE: 18 15:54:16 -1892.604226* 0.1614 FIRE: 19 15:54:16 -1892.646422* 0.1687 FIRE: 20 15:54:16 -1892.668070* 0.1558 FIRE: 21 15:54:16 -1892.676933* 0.1528 FIRE: 22 15:54:16 -1892.679146* 0.1492 FIRE: 23 15:54:16 -1892.683396* 0.1422 FIRE: 24 15:54:16 -1892.689348* 0.1320 FIRE: 25 15:54:16 -1892.696547* 0.1189 FIRE: 26 15:54:16 -1892.704465* 0.1034 FIRE: 27 15:54:16 -1892.712564* 0.0861 FIRE: 28 15:54:16 -1892.720353* 0.0703 FIRE: 29 15:54:16 -1892.728138* 0.0637 FIRE: 30 15:54:16 -1892.735360* 0.0572 FIRE: 31 15:54:16 -1892.741540* 0.0561 FIRE: 32 15:54:16 -1892.746484* 0.0598 FIRE: 33 15:54:16 -1892.750392* 0.0682 FIRE: 34 15:54:16 -1892.753737* 0.0689 FIRE: 35 15:54:16 -1892.757045* 0.0617 FIRE: 36 15:54:16 -1892.760692* 0.0476 FIRE: 37 15:54:16 -1892.764677* 0.0344 FIRE: 38 15:54:16 -1892.768260* 0.0339 FIRE: 39 15:54:16 -1892.769708* 0.0302 FIRE: 40 15:54:16 -1892.769897* 0.0288 FIRE: 41 15:54:16 -1892.770241* 0.0261 FIRE: 42 15:54:16 -1892.770684* 0.0224 FIRE: 43 15:54:16 -1892.771154* 0.0181 FIRE: 44 15:54:16 -1892.771587* 0.0137 FIRE: 45 15:54:16 -1892.771943* 0.0104 FIRE: 46 15:54:16 -1892.772215* 0.0121 FIRE: 47 15:54:16 -1892.772448* 0.0135 FIRE: 48 15:54:16 -1892.772675* 0.0134 FIRE: 49 15:54:16 -1892.772933* 0.0115 FIRE: 50 15:54:16 -1892.773220* 0.0092 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.872407 Iterations: 531 Function evaluations: 925 Current VFE: -40.87240709266803 Energy of Supercell: -1858.0067993812058 Unrelaxed Cell Volume: 5054.842700562261 Current Relaxed Cell Volume: 4864.735613063894 Current Relaxation Volume: 190.10708749836704 Current Cell: [[ 1.50998518e+01 0.00000000e+00 0.00000000e+00] [-8.11275091e-04 1.50998519e+01 0.00000000e+00] [-1.86158853e-03 3.32128380e-04 2.13360427e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:23 -1894.578265* 0.2443 FIRE: 1 15:54:23 -1894.581507* 0.2226 FIRE: 2 15:54:23 -1894.586796* 0.1828 FIRE: 3 15:54:23 -1894.592384* 0.1300 FIRE: 4 15:54:23 -1894.596839* 0.0720 FIRE: 5 15:54:23 -1894.599695* 0.0562 FIRE: 6 15:54:23 -1894.601329* 0.0529 FIRE: 7 15:54:23 -1894.602245* 0.0491 FIRE: 8 15:54:23 -1894.602765* 0.0588 FIRE: 9 15:54:23 -1894.602935* 0.0567 FIRE: 10 15:54:23 -1894.603257* 0.0526 FIRE: 11 15:54:23 -1894.603694* 0.0465 FIRE: 12 15:54:23 -1894.604201* 0.0389 FIRE: 13 15:54:23 -1894.604726* 0.0299 FIRE: 14 15:54:23 -1894.605219* 0.0244 FIRE: 15 15:54:23 -1894.605640* 0.0194 FIRE: 16 15:54:23 -1894.605993* 0.0135 FIRE: 17 15:54:23 -1894.606239* 0.0128 FIRE: 18 15:54:23 -1894.606377* 0.0228 FIRE: 19 15:54:23 -1894.606449* 0.0301 FIRE: 20 15:54:23 -1894.606463* 0.0297 FIRE: 21 15:54:23 -1894.606491* 0.0290 FIRE: 22 15:54:23 -1894.606532* 0.0278 FIRE: 23 15:54:23 -1894.606582* 0.0263 FIRE: 24 15:54:23 -1894.606641* 0.0246 FIRE: 25 15:54:23 -1894.606704* 0.0225 FIRE: 26 15:54:23 -1894.606770* 0.0202 FIRE: 27 15:54:23 -1894.606842* 0.0174 FIRE: 28 15:54:23 -1894.606919* 0.0141 FIRE: 29 15:54:23 -1894.606996* 0.0105 FIRE: 30 15:54:23 -1894.607071* 0.0066 FIRE: 31 15:54:23 -1894.607143* 0.0056 FIRE: 32 15:54:23 -1894.607215* 0.0069 FIRE: 33 15:54:23 -1894.607295* 0.0076 FIRE: 34 15:54:23 -1894.607391* 0.0076 FIRE: 35 15:54:23 -1894.607506* 0.0067 FIRE: 36 15:54:23 -1894.607632* 0.0053 FIRE: 37 15:54:23 -1894.607752* 0.0034 FIRE: 38 15:54:23 -1894.607841* 0.0034 FIRE: 39 15:54:23 -1894.607887* 0.0050 FIRE: 40 15:54:23 -1894.607899* 0.0041 FIRE: 41 15:54:23 -1894.607903* 0.0039 FIRE: 42 15:54:23 -1894.607910* 0.0034 FIRE: 43 15:54:23 -1894.607918* 0.0028 FIRE: 44 15:54:23 -1894.607926* 0.0020 FIRE: 45 15:54:23 -1894.607933* 0.0012 FIRE: 46 15:54:23 -1894.607938* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.902580 Iterations: 499 Function evaluations: 875 Current VFE: -40.90257952265597 Energy of Supercell: -1858.0067993812058 Unrelaxed Cell Volume: 5054.842700562261 Current Relaxed Cell Volume: 4864.222820849273 Current Relaxation Volume: 190.6198797129873 Current Cell: [[ 1.50938394e+01 0.00000000e+00 0.00000000e+00] [-1.23369253e-04 1.50938401e+01 0.00000000e+00] [-1.19149439e-05 4.46119887e-04 2.13507921e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:30 -1894.608437* 0.0032 FIRE: 1 15:54:30 -1894.608439* 0.0029 FIRE: 2 15:54:30 -1894.608442* 0.0024 FIRE: 3 15:54:30 -1894.608445* 0.0017 FIRE: 4 15:54:30 -1894.608448* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.902591 Iterations: 317 Function evaluations: 592 Current VFE: -40.902591079882995 Energy of Supercell: -1858.0067993812058 Unrelaxed Cell Volume: 5054.842700562261 Current Relaxed Cell Volume: 4864.219902251393 Current Relaxation Volume: 190.62279831086744 Current Cell: [[ 1.50937671e+01 0.00000000e+00 0.00000000e+00] [-9.96117393e-06 1.50937675e+01 0.00000000e+00] [-3.39913993e-05 2.17689230e-06 2.13509841e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:34 -1894.608449* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.902591 Iterations: 162 Function evaluations: 354 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:36 -1894.608449* 0.0009 FIRE: 1 15:54:36 -1894.608449* 0.0009 FIRE: 2 15:54:36 -1894.608450* 0.0008 FIRE: 3 15:54:36 -1894.608451* 0.0008 FIRE: 4 15:54:36 -1894.608453* 0.0007 FIRE: 5 15:54:36 -1894.608454* 0.0007 FIRE: 6 15:54:36 -1894.608456* 0.0007 FIRE: 7 15:54:36 -1894.608457* 0.0006 FIRE: 8 15:54:36 -1894.608458* 0.0005 FIRE: 9 15:54:36 -1894.608459* 0.0004 FIRE: 10 15:54:36 -1894.608461* 0.0004 FIRE: 11 15:54:36 -1894.608462* 0.0003 FIRE: 12 15:54:36 -1894.608463* 0.0002 FIRE: 13 15:54:36 -1894.608464* 0.0002 FIRE: 14 15:54:36 -1894.608464* 0.0003 FIRE: 15 15:54:36 -1894.608464* 0.0002 FIRE: 16 15:54:36 -1894.608464* 0.0002 FIRE: 17 15:54:36 -1894.608464* 0.0002 FIRE: 18 15:54:36 -1894.608464* 0.0002 FIRE: 19 15:54:36 -1894.608464* 0.0001 FIRE: 20 15:54:36 -1894.608464* 0.0001 Optimization terminated successfully. Current function value: -40.902607 Iterations: 209 Function evaluations: 473 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -40.90260665137271 Vacancy Formation Energy (unrelaxed): 0.8892030552924552 Unrelaxed Cell Volume: 5054.842700562261 Relaxed Cell Volume: 4864.219902251393 Relaxation Volume: 190.62279831086744 Relaxed Cell Vector: [15.093676887517791, -1.0287113287666588e-05, 15.093676059674564, -3.25221849985114e-05, 2.234246524865608e-06, 21.35124135947614] Unrelaxed Cell Vector: [17.162052065134052, 0.0, 17.162052065134052, 0.0, 0.0, 17.162052065134052] Relaxed Cell: [[ 1.50936769e+01 0.00000000e+00 0.00000000e+00] [-1.02871133e-05 1.50936761e+01 0.00000000e+00] [-3.25221850e-05 2.23424652e-06 2.13512414e+01]] Unrelaxed Cell: [[17.16205207 0. 0. ] [ 0. 17.16205207 0. ] [ 0. 0. 17.16205207]] Supercell Size: 7 Unrelaxed Cell: [[20.02239408 0. 0. ] [ 0. 20.02239408 0. ] [ 0. 0. 20.02239408]] Unrelaxed Cell Vector: [20.022394075989727, 0.0, 20.022394075989727, 0.0, 0.0, 20.022394075989727] Unrelaxed Cell Energy: -2950.445982351638 Energy of Unrelaxed Cell With Vacancy: -2950.445982351638 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:40 -2945.255838* 0.3240 FIRE: 1 15:54:40 -2945.272255* 0.2884 FIRE: 2 15:54:40 -2945.299996* 0.2711 FIRE: 3 15:54:40 -2945.331624* 0.2591 FIRE: 4 15:54:40 -2945.361817* 0.2399 FIRE: 5 15:54:40 -2945.390419* 0.2109 FIRE: 6 15:54:40 -2945.420353* 0.1727 FIRE: 7 15:54:40 -2945.451908* 0.1246 FIRE: 8 15:54:40 -2945.483377* 0.0899 FIRE: 9 15:54:40 -2945.508202* 0.0948 FIRE: 10 15:54:40 -2945.528817* 0.1154 FIRE: 11 15:54:40 -2945.550065* 0.0624 FIRE: 12 15:54:40 -2945.566454* 0.0854 FIRE: 13 15:54:40 -2945.582567* 0.1400 FIRE: 14 15:54:40 -2945.605774* 0.0572 FIRE: 15 15:54:40 -2945.629747* 0.0622 FIRE: 16 15:54:40 -2945.663009* 0.0446 FIRE: 17 15:54:40 -2945.707218* 0.0563 FIRE: 18 15:54:40 -2945.769564* 0.0818 FIRE: 19 15:54:40 -2945.843038* 0.0463 FIRE: 20 15:54:40 -2945.926235* 0.0507 FIRE: 21 15:54:40 -2946.021541* 0.0622 FIRE: 22 15:54:40 -2946.128130* 0.0722 FIRE: 23 15:54:40 -2946.239000* 0.0680 FIRE: 24 15:54:40 -2946.352670* 0.0704 FIRE: 25 15:54:40 -2946.461603* 0.0662 FIRE: 26 15:54:40 -2946.564481* 0.0537 FIRE: 27 15:54:40 -2946.655298* 0.0467 FIRE: 28 15:54:40 -2946.731534* 0.0391 FIRE: 29 15:54:40 -2946.790700* 0.0351 FIRE: 30 15:54:40 -2946.832377* 0.0384 FIRE: 31 15:54:40 -2946.857428* 0.0321 FIRE: 32 15:54:40 -2946.869625* 0.0328 FIRE: 33 15:54:40 -2946.892680* 0.1168 FIRE: 34 15:54:40 -2946.721477* 0.5730 FIRE: 35 15:54:40 -2946.836480* 0.4392 FIRE: 36 15:54:40 -2946.906683* 0.2176 FIRE: 37 15:54:40 -2946.931918* 0.1108 FIRE: 38 15:54:40 -2946.932865* 0.0981 FIRE: 39 15:54:40 -2946.934383* 0.0742 FIRE: 40 15:54:40 -2946.935900* 0.0422 FIRE: 41 15:54:40 -2946.936934* 0.0211 FIRE: 42 15:54:40 -2946.937403* 0.0257 FIRE: 43 15:54:40 -2946.937687* 0.0483 FIRE: 44 15:54:40 -2946.938261* 0.0587 FIRE: 45 15:54:40 -2946.939512* 0.0558 FIRE: 46 15:54:40 -2946.941465* 0.0378 FIRE: 47 15:54:40 -2946.943662* 0.0153 FIRE: 48 15:54:40 -2946.945517* 0.0295 FIRE: 49 15:54:40 -2946.947348* 0.0511 FIRE: 50 15:54:40 -2946.950198* 0.0454 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.970933 Iterations: 214 Function evaluations: 453 Current VFE: -0.9709332586021446 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8075.063751352018 Current Relaxation Volume: -48.160759255479206 Current Cell: [[2.00623637e+01 0.00000000e+00 0.00000000e+00] [5.22337875e-06 2.00623493e+01 0.00000000e+00] [8.73242183e-05 6.70521027e-05 2.00623625e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:44 -2947.115974* 0.0403 FIRE: 1 15:54:44 -2947.117783* 0.0356 FIRE: 2 15:54:44 -2947.120873* 0.0349 FIRE: 3 15:54:44 -2947.124718* 0.0339 FIRE: 4 15:54:44 -2947.129277* 0.0351 FIRE: 5 15:54:44 -2947.134829* 0.0345 FIRE: 6 15:54:44 -2947.141393* 0.0312 FIRE: 7 15:54:44 -2947.148627* 0.0309 FIRE: 8 15:54:44 -2947.157156* 0.0320 FIRE: 9 15:54:44 -2947.167464* 0.0319 FIRE: 10 15:54:44 -2947.179943* 0.0318 FIRE: 11 15:54:44 -2947.194409* 0.0321 FIRE: 12 15:54:44 -2947.211453* 0.0316 FIRE: 13 15:54:44 -2947.231293* 0.0295 FIRE: 14 15:54:44 -2947.254331* 0.0324 FIRE: 15 15:54:44 -2947.281230* 0.0362 FIRE: 16 15:54:44 -2947.312763* 0.0396 FIRE: 17 15:54:44 -2947.349201* 0.0409 FIRE: 18 15:54:44 -2947.389938* 0.0481 FIRE: 19 15:54:44 -2947.425683* 0.1428 FIRE: 20 15:54:44 -2947.447746* 0.3377 FIRE: 21 15:54:44 -2947.468066* 0.0566 FIRE: 22 15:54:44 -2947.468689* 0.0393 FIRE: 23 15:54:44 -2947.469633* 0.0356 FIRE: 24 15:54:44 -2947.470647* 0.0356 FIRE: 25 15:54:44 -2947.471828* 0.0411 FIRE: 26 15:54:44 -2947.473440* 0.0435 FIRE: 27 15:54:44 -2947.475507* 0.0350 FIRE: 28 15:54:44 -2947.477783* 0.0346 FIRE: 29 15:54:44 -2947.480371* 0.0340 FIRE: 30 15:54:45 -2947.483560* 0.0332 FIRE: 31 15:54:45 -2947.487604* 0.0322 FIRE: 32 15:54:45 -2947.492211* 0.0311 FIRE: 33 15:54:45 -2947.497603* 0.0301 FIRE: 34 15:54:45 -2947.503925* 0.0273 FIRE: 35 15:54:45 -2947.510835* 0.0257 FIRE: 36 15:54:45 -2947.518379* 0.0248 FIRE: 37 15:54:45 -2947.526120* 0.0132 FIRE: 38 15:54:45 -2947.533347* 0.0274 FIRE: 39 15:54:45 -2947.538829* 0.0747 FIRE: 40 15:54:45 -2947.540706* 0.1402 FIRE: 41 15:54:45 -2947.543540* 0.0319 FIRE: 42 15:54:45 -2947.542592* 0.1001 FIRE: 43 15:54:45 -2947.543106* 0.0810 FIRE: 44 15:54:45 -2947.543780* 0.0466 FIRE: 45 15:54:45 -2947.544165* 0.0102 FIRE: 46 15:54:45 -2947.544110* 0.0359 FIRE: 47 15:54:45 -2947.544135* 0.0341 FIRE: 48 15:54:45 -2947.544181* 0.0307 FIRE: 49 15:54:45 -2947.544243* 0.0257 FIRE: 50 15:54:45 -2947.544312* 0.0195 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.572479 Iterations: 191 Function evaluations: 423 Current VFE: -1.5724792577316293 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8122.195912629301 Current Relaxation Volume: -95.29292053276276 Current Cell: [[2.01013333e+01 0.00000000e+00 0.00000000e+00] [5.29944252e-06 2.01012839e+01 0.00000000e+00] [8.73222430e-05 6.79201604e-05 2.01013302e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:49 -2947.717520* 0.0353 FIRE: 1 15:54:49 -2947.719129* 0.0305 FIRE: 2 15:54:49 -2947.721944* 0.0255 FIRE: 3 15:54:49 -2947.725434* 0.0222 FIRE: 4 15:54:49 -2947.729226* 0.0214 FIRE: 5 15:54:49 -2947.733171* 0.0180 FIRE: 6 15:54:49 -2947.737198* 0.0173 FIRE: 7 15:54:49 -2947.741217* 0.0182 FIRE: 8 15:54:49 -2947.745516* 0.0187 FIRE: 9 15:54:49 -2947.749947* 0.0234 FIRE: 10 15:54:49 -2947.754550* 0.0267 FIRE: 11 15:54:49 -2947.759493* 0.0260 FIRE: 12 15:54:49 -2947.764555* 0.0215 FIRE: 13 15:54:49 -2947.769565* 0.0164 FIRE: 14 15:54:49 -2947.774478* 0.0165 FIRE: 15 15:54:49 -2947.779173* 0.0195 FIRE: 16 15:54:49 -2947.783735* 0.0252 FIRE: 17 15:54:49 -2947.787472* 0.0505 FIRE: 18 15:54:49 -2947.788610* 0.1308 FIRE: 19 15:54:49 -2947.791195* 0.0160 FIRE: 20 15:54:49 -2947.790299* 0.1048 FIRE: 21 15:54:49 -2947.790953* 0.0813 FIRE: 22 15:54:49 -2947.791756* 0.0397 FIRE: 23 15:54:49 -2947.792124* 0.0150 FIRE: 24 15:54:49 -2947.791997* 0.0515 FIRE: 25 15:54:49 -2947.792045* 0.0487 FIRE: 26 15:54:49 -2947.792133* 0.0432 FIRE: 27 15:54:49 -2947.792246* 0.0354 FIRE: 28 15:54:49 -2947.792365* 0.0257 FIRE: 29 15:54:49 -2947.792475* 0.0148 FIRE: 30 15:54:49 -2947.792564* 0.0143 FIRE: 31 15:54:49 -2947.792633* 0.0142 FIRE: 32 15:54:49 -2947.792696* 0.0163 FIRE: 33 15:54:49 -2947.792773* 0.0231 FIRE: 34 15:54:49 -2947.792886* 0.0262 FIRE: 35 15:54:49 -2947.793055* 0.0243 FIRE: 36 15:54:49 -2947.793276* 0.0169 FIRE: 37 15:54:49 -2947.793519* 0.0129 FIRE: 38 15:54:49 -2947.793750* 0.0125 FIRE: 39 15:54:49 -2947.793987* 0.0192 FIRE: 40 15:54:49 -2947.794295* 0.0188 FIRE: 41 15:54:49 -2947.794676* 0.0108 FIRE: 42 15:54:49 -2947.795045* 0.0114 FIRE: 43 15:54:49 -2947.795430* 0.0189 FIRE: 44 15:54:49 -2947.795911* 0.0086 FIRE: 45 15:54:49 -2947.796356* 0.0147 FIRE: 46 15:54:49 -2947.796846* 0.0112 FIRE: 47 15:54:49 -2947.797295* 0.0165 FIRE: 48 15:54:49 -2947.797745* 0.0072 FIRE: 49 15:54:49 -2947.798031* 0.0256 FIRE: 50 15:54:49 -2947.798365* 0.0134 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.671274 Iterations: 205 Function evaluations: 440 Current VFE: -1.6712735875403268 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8137.231379980462 Current Relaxation Volume: -110.32838788392382 Current Cell: [[2.01137595e+01 0.00000000e+00 0.00000000e+00] [5.36701048e-06 2.01136243e+01 0.00000000e+00] [8.90105654e-05 6.94484362e-05 2.01137514e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:54 -2947.816314* 0.0136 FIRE: 1 15:54:54 -2947.816516* 0.0111 FIRE: 2 15:54:54 -2947.816851* 0.0076 FIRE: 3 15:54:54 -2947.817253* 0.0111 FIRE: 4 15:54:54 -2947.817696* 0.0121 FIRE: 5 15:54:54 -2947.818174* 0.0066 FIRE: 6 15:54:54 -2947.818664* 0.0054 FIRE: 7 15:54:54 -2947.819157* 0.0074 FIRE: 8 15:54:54 -2947.819706* 0.0073 FIRE: 9 15:54:54 -2947.820286* 0.0087 FIRE: 10 15:54:54 -2947.820901* 0.0092 FIRE: 11 15:54:54 -2947.821588* 0.0085 FIRE: 12 15:54:54 -2947.822307* 0.0074 FIRE: 13 15:54:54 -2947.823056* 0.0071 FIRE: 14 15:54:54 -2947.823809* 0.0061 FIRE: 15 15:54:54 -2947.824517* 0.0101 FIRE: 16 15:54:54 -2947.825176* 0.0174 FIRE: 17 15:54:54 -2947.825668* 0.0321 FIRE: 18 15:54:54 -2947.825833* 0.0084 FIRE: 19 15:54:54 -2947.825847* 0.0208 FIRE: 20 15:54:54 -2947.825872* 0.0170 FIRE: 21 15:54:54 -2947.825908* 0.0102 FIRE: 22 15:54:54 -2947.825937* 0.0060 FIRE: 23 15:54:54 -2947.825954* 0.0065 FIRE: 24 15:54:54 -2947.825968* 0.0119 FIRE: 25 15:54:54 -2947.825992* 0.0136 FIRE: 26 15:54:54 -2947.826030* 0.0117 FIRE: 27 15:54:54 -2947.826079* 0.0059 FIRE: 28 15:54:54 -2947.826124* 0.0049 FIRE: 29 15:54:54 -2947.826161* 0.0093 FIRE: 30 15:54:54 -2947.826211* 0.0104 FIRE: 31 15:54:54 -2947.826279* 0.0043 FIRE: 32 15:54:54 -2947.826338* 0.0063 FIRE: 33 15:54:54 -2947.826398* 0.0094 FIRE: 34 15:54:54 -2947.826479* 0.0035 FIRE: 35 15:54:54 -2947.826544* 0.0092 FIRE: 36 15:54:54 -2947.826633* 0.0024 FIRE: 37 15:54:54 -2947.826697* 0.0112 FIRE: 38 15:54:54 -2947.826787* 0.0030 FIRE: 39 15:54:54 -2947.826857* 0.0057 FIRE: 40 15:54:54 -2947.826900* 0.0140 FIRE: 41 15:54:54 -2947.826928* 0.0045 FIRE: 42 15:54:54 -2947.826929* 0.0080 FIRE: 43 15:54:54 -2947.826932* 0.0067 FIRE: 44 15:54:54 -2947.826936* 0.0044 FIRE: 45 15:54:54 -2947.826940* 0.0014 FIRE: 46 15:54:54 -2947.826943* 0.0017 FIRE: 47 15:54:54 -2947.826944* 0.0039 FIRE: 48 15:54:54 -2947.826947* 0.0049 FIRE: 49 15:54:54 -2947.826951* 0.0046 FIRE: 50 15:54:54 -2947.826957* 0.0030 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.684400 Iterations: 186 Function evaluations: 409 Current VFE: -1.6844001601016316 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8142.802404604178 Current Relaxation Volume: -115.89941250763968 Current Cell: [[2.01184239e+01 0.00000000e+00 0.00000000e+00] [5.43022272e-06 2.01180592e+01 0.00000000e+00] [9.12968435e-05 7.07696655e-05 2.01184195e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:58 -2947.829441* 0.0045 FIRE: 1 15:54:58 -2947.829468* 0.0038 FIRE: 2 15:54:58 -2947.829516* 0.0031 FIRE: 3 15:54:58 -2947.829574* 0.0029 FIRE: 4 15:54:58 -2947.829637* 0.0029 FIRE: 5 15:54:58 -2947.829704* 0.0026 FIRE: 6 15:54:58 -2947.829772* 0.0024 FIRE: 7 15:54:58 -2947.829842* 0.0027 FIRE: 8 15:54:58 -2947.829919* 0.0029 FIRE: 9 15:54:58 -2947.829999* 0.0031 FIRE: 10 15:54:58 -2947.830087* 0.0032 FIRE: 11 15:54:58 -2947.830183* 0.0029 FIRE: 12 15:54:58 -2947.830285* 0.0027 FIRE: 13 15:54:58 -2947.830391* 0.0025 FIRE: 14 15:54:58 -2947.830499* 0.0024 FIRE: 15 15:54:58 -2947.830607* 0.0029 FIRE: 16 15:54:58 -2947.830716* 0.0037 FIRE: 17 15:54:58 -2947.830818* 0.0088 FIRE: 18 15:54:58 -2947.830866* 0.0224 FIRE: 19 15:54:58 -2947.830938* 0.0026 FIRE: 20 15:54:58 -2947.830906* 0.0184 FIRE: 21 15:54:58 -2947.830925* 0.0143 FIRE: 22 15:54:58 -2947.830949* 0.0070 FIRE: 23 15:54:58 -2947.830959* 0.0023 FIRE: 24 15:54:58 -2947.830959* 0.0023 FIRE: 25 15:54:58 -2947.830960* 0.0023 FIRE: 26 15:54:58 -2947.830961* 0.0023 FIRE: 27 15:54:58 -2947.830962* 0.0023 FIRE: 28 15:54:58 -2947.830963* 0.0023 FIRE: 29 15:54:58 -2947.830965* 0.0023 FIRE: 30 15:54:58 -2947.830967* 0.0023 FIRE: 31 15:54:58 -2947.830969* 0.0023 FIRE: 32 15:54:58 -2947.830972* 0.0023 FIRE: 33 15:54:58 -2947.830976* 0.0023 FIRE: 34 15:54:58 -2947.830981* 0.0023 FIRE: 35 15:54:58 -2947.830987* 0.0022 FIRE: 36 15:54:58 -2947.830994* 0.0022 FIRE: 37 15:54:58 -2947.831003* 0.0022 FIRE: 38 15:54:58 -2947.831013* 0.0022 FIRE: 39 15:54:58 -2947.831026* 0.0022 FIRE: 40 15:54:58 -2947.831041* 0.0022 FIRE: 41 15:54:58 -2947.831060* 0.0023 FIRE: 42 15:54:58 -2947.831083* 0.0023 FIRE: 43 15:54:58 -2947.831112* 0.0023 FIRE: 44 15:54:58 -2947.831148* 0.0024 FIRE: 45 15:54:58 -2947.831193* 0.0025 FIRE: 46 15:54:58 -2947.831251* 0.0026 FIRE: 47 15:54:58 -2947.831327* 0.0028 FIRE: 48 15:54:58 -2947.831428* 0.0030 FIRE: 49 15:54:58 -2947.831566* 0.0033 FIRE: 50 15:54:58 -2947.831759* 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.687111 Iterations: 386 Function evaluations: 701 Current VFE: -1.6871111475779799 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8144.909615414128 Current Relaxation Volume: -118.0066233175894 Current Cell: [[ 2.01203004e+01 0.00000000e+00 0.00000000e+00] [-5.27724587e-05 2.01190745e+01 0.00000000e+00] [ 1.12608240e-03 1.91742998e-03 2.01207335e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:05 -2947.832152* 0.0039 FIRE: 1 15:55:05 -2947.832162* 0.0039 FIRE: 2 15:55:05 -2947.832182* 0.0040 FIRE: 3 15:55:05 -2947.832208* 0.0040 FIRE: 4 15:55:05 -2947.832241* 0.0041 FIRE: 5 15:55:05 -2947.832281* 0.0041 FIRE: 6 15:55:05 -2947.832328* 0.0042 FIRE: 7 15:55:05 -2947.832381* 0.0042 FIRE: 8 15:55:05 -2947.832449* 0.0042 FIRE: 9 15:55:05 -2947.832535* 0.0043 FIRE: 10 15:55:05 -2947.832644* 0.0044 FIRE: 11 15:55:05 -2947.832785* 0.0046 FIRE: 12 15:55:05 -2947.832970* 0.0049 FIRE: 13 15:55:05 -2947.833214* 0.0053 FIRE: 14 15:55:05 -2947.833542* 0.0058 FIRE: 15 15:55:05 -2947.833989* 0.0063 FIRE: 16 15:55:05 -2947.834612* 0.0070 FIRE: 17 15:55:05 -2947.835501* 0.0079 FIRE: 18 15:55:05 -2947.836800* 0.0090 FIRE: 19 15:55:05 -2947.838719* 0.0158 FIRE: 20 15:55:05 -2947.840966* 0.0767 FIRE: 21 15:55:05 -2947.828852* 0.3676 FIRE: 22 15:55:05 -2947.840197* 0.2188 FIRE: 23 15:55:05 -2947.844165* 0.1325 FIRE: 24 15:55:05 -2947.846543* 0.0128 FIRE: 25 15:55:05 -2947.846561* 0.0128 FIRE: 26 15:55:05 -2947.846597* 0.0128 FIRE: 27 15:55:05 -2947.846650* 0.0129 FIRE: 28 15:55:05 -2947.846720* 0.0129 FIRE: 29 15:55:05 -2947.846806* 0.0130 FIRE: 30 15:55:05 -2947.846908* 0.0130 FIRE: 31 15:55:05 -2947.847029* 0.0131 FIRE: 32 15:55:05 -2947.847183* 0.0132 FIRE: 33 15:55:06 -2947.847380* 0.0132 FIRE: 34 15:55:06 -2947.847630* 0.0133 FIRE: 35 15:55:06 -2947.847945* 0.0135 FIRE: 36 15:55:06 -2947.848340* 0.0136 FIRE: 37 15:55:06 -2947.848839* 0.0137 FIRE: 38 15:55:06 -2947.849470* 0.0139 FIRE: 39 15:55:06 -2947.850266* 0.0140 FIRE: 40 15:55:06 -2947.851271* 0.0141 FIRE: 41 15:55:06 -2947.852550* 0.0142 FIRE: 42 15:55:06 -2947.854180* 0.0143 FIRE: 43 15:55:06 -2947.856269* 0.0144 FIRE: 44 15:55:06 -2947.858963* 0.0145 FIRE: 45 15:55:06 -2947.862455* 0.0145 FIRE: 46 15:55:06 -2947.867005* 0.0144 FIRE: 47 15:55:06 -2947.872949* 0.0143 FIRE: 48 15:55:06 -2947.880710* 0.0147 FIRE: 49 15:55:06 -2947.890750* 0.0145 FIRE: 50 15:55:06 -2947.903469* 0.0192 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.764939 Iterations: 531 Function evaluations: 921 Current VFE: -1.764939496973966 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8147.639948409234 Current Relaxation Volume: -120.73695631269584 Current Cell: [[ 2.01201952e+01 0.00000000e+00 0.00000000e+00] [-1.71038062e-03 2.00978995e+01 0.00000000e+00] [ 1.79981940e-02 1.46237850e-02 2.01487899e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:15 -2947.909980* 0.0545 FIRE: 1 15:55:15 -2947.910656* 0.0377 FIRE: 2 15:55:15 -2947.911761* 0.0194 FIRE: 3 15:55:15 -2947.913107* 0.0241 FIRE: 4 15:55:15 -2947.914731* 0.0246 FIRE: 5 15:55:15 -2947.916682* 0.0188 FIRE: 6 15:55:15 -2947.918867* 0.0196 FIRE: 7 15:55:15 -2947.921240* 0.0200 FIRE: 8 15:55:15 -2947.924157* 0.0199 FIRE: 9 15:55:15 -2947.927648* 0.0189 FIRE: 10 15:55:15 -2947.931705* 0.0177 FIRE: 11 15:55:15 -2947.936551* 0.0176 FIRE: 12 15:55:15 -2947.942178* 0.0201 FIRE: 13 15:55:15 -2947.948837* 0.0151 FIRE: 14 15:55:15 -2947.956435* 0.0185 FIRE: 15 15:55:15 -2947.964751* 0.0270 FIRE: 16 15:55:15 -2947.973198* 0.0418 FIRE: 17 15:55:15 -2947.980280* 0.0854 FIRE: 18 15:55:15 -2947.982000* 0.1929 FIRE: 19 15:55:15 -2947.987120* 0.0250 FIRE: 20 15:55:15 -2947.984223* 0.1676 FIRE: 21 15:55:15 -2947.985630* 0.1312 FIRE: 22 15:55:15 -2947.987304* 0.0666 FIRE: 23 15:55:15 -2947.987933* 0.0177 FIRE: 24 15:55:15 -2947.987947* 0.0169 FIRE: 25 15:55:15 -2947.987974* 0.0153 FIRE: 26 15:55:15 -2947.988013* 0.0131 FIRE: 27 15:55:15 -2947.988062* 0.0104 FIRE: 28 15:55:15 -2947.988120* 0.0098 FIRE: 29 15:55:15 -2947.988186* 0.0098 FIRE: 30 15:55:15 -2947.988260* 0.0097 FIRE: 31 15:55:15 -2947.988351* 0.0097 FIRE: 32 15:55:15 -2947.988465* 0.0096 FIRE: 33 15:55:15 -2947.988606* 0.0101 FIRE: 34 15:55:15 -2947.988783* 0.0094 FIRE: 35 15:55:15 -2947.988999* 0.0092 FIRE: 36 15:55:15 -2947.989259* 0.0091 FIRE: 37 15:55:15 -2947.989566* 0.0088 FIRE: 38 15:55:15 -2947.989929* 0.0086 FIRE: 39 15:55:15 -2947.990361* 0.0083 FIRE: 40 15:55:15 -2947.990868* 0.0079 FIRE: 41 15:55:15 -2947.991452* 0.0076 FIRE: 42 15:55:15 -2947.992128* 0.0073 FIRE: 43 15:55:15 -2947.992909* 0.0074 FIRE: 44 15:55:15 -2947.993800* 0.0074 FIRE: 45 15:55:15 -2947.994829* 0.0075 FIRE: 46 15:55:15 -2947.996007* 0.0075 FIRE: 47 15:55:15 -2947.997371* 0.0076 FIRE: 48 15:55:15 -2947.998955* 0.0077 FIRE: 49 15:55:15 -2948.000811* 0.0080 FIRE: 50 15:55:15 -2948.003010* 0.0132 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.903953 Iterations: 390 Function evaluations: 708 Current VFE: -1.9039529910887723 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8149.021304144297 Current Relaxation Volume: -122.11831204775808 Current Cell: [[2.01083753e+01 0.00000000e+00 0.00000000e+00] [4.62255407e-03 2.00119009e+01 0.00000000e+00] [4.97793229e-02 3.27578943e-02 2.02507041e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:23 -2948.048994* 0.1543 FIRE: 1 15:55:23 -2948.054059* 0.1074 FIRE: 2 15:55:23 -2948.061693* 0.0673 FIRE: 3 15:55:23 -2948.069749* 0.0750 FIRE: 4 15:55:23 -2948.078239* 0.0731 FIRE: 5 15:55:23 -2948.087615* 0.0583 FIRE: 6 15:55:23 -2948.097211* 0.0447 FIRE: 7 15:55:23 -2948.106585* 0.0454 FIRE: 8 15:55:23 -2948.117213* 0.0443 FIRE: 9 15:55:23 -2948.128598* 0.0257 FIRE: 10 15:55:23 -2948.139523* 0.0504 FIRE: 11 15:55:23 -2948.150873* 0.0317 FIRE: 12 15:55:23 -2948.161817* 0.0561 FIRE: 13 15:55:23 -2948.173856* 0.0285 FIRE: 14 15:55:23 -2948.186498* 0.0674 FIRE: 15 15:55:23 -2948.200298* 0.0475 FIRE: 16 15:55:23 -2948.215598* 0.0335 FIRE: 17 15:55:23 -2948.233140* 0.0621 FIRE: 18 15:55:23 -2948.253345* 0.1340 FIRE: 19 15:55:23 -2948.268247* 0.3497 FIRE: 20 15:55:23 -2948.287463* 0.0378 FIRE: 21 15:55:23 -2948.278746* 0.3030 FIRE: 22 15:55:23 -2948.285026* 0.2266 FIRE: 23 15:55:23 -2948.292173* 0.0955 FIRE: 24 15:55:23 -2948.294547* 0.0650 FIRE: 25 15:55:23 -2948.294719* 0.0611 FIRE: 26 15:55:23 -2948.295049* 0.0538 FIRE: 27 15:55:23 -2948.295508* 0.0434 FIRE: 28 15:55:23 -2948.296065* 0.0372 FIRE: 29 15:55:23 -2948.296696* 0.0372 FIRE: 30 15:55:23 -2948.297390* 0.0372 FIRE: 31 15:55:23 -2948.298153* 0.0372 FIRE: 32 15:55:23 -2948.299100* 0.0372 FIRE: 33 15:55:23 -2948.300303* 0.0372 FIRE: 34 15:55:23 -2948.301848* 0.0373 FIRE: 35 15:55:23 -2948.303806* 0.0375 FIRE: 36 15:55:23 -2948.306221* 0.0377 FIRE: 37 15:55:23 -2948.309131* 0.0380 FIRE: 38 15:55:23 -2948.312651* 0.0384 FIRE: 39 15:55:23 -2948.317009* 0.0389 FIRE: 40 15:55:23 -2948.322431* 0.0396 FIRE: 41 15:55:23 -2948.329069* 0.0403 FIRE: 42 15:55:23 -2948.337256* 0.0413 FIRE: 43 15:55:23 -2948.347598* 0.0424 FIRE: 44 15:55:23 -2948.360663* 0.0439 FIRE: 45 15:55:23 -2948.377501* 0.0458 FIRE: 46 15:55:23 -2948.399616* 0.0476 FIRE: 47 15:55:23 -2948.429209* 0.0492 FIRE: 48 15:55:23 -2948.469733* 0.0516 FIRE: 49 15:55:23 -2948.526698* 0.0562 FIRE: 50 15:55:23 -2948.609170* 0.0649 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -7.585125026704645 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8176.62862097678 Current Relaxation Volume: -149.72562888024186 Current Cell: [[ 1.89403389e+01 0.00000000e+00 0.00000000e+00] [-7.41507578e-03 1.87591316e+01 0.00000000e+00] [-1.98488843e-02 7.39411238e-03 2.30130296e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:35 -2953.730195* 3.4434 FIRE: 1 15:55:35 -2956.523533* 2.0078 FIRE: 2 15:55:35 -2959.077065* 1.4990 FIRE: 3 15:55:35 -2961.219343* 1.5670 FIRE: 4 15:55:35 -2963.122433* 1.4923 FIRE: 5 15:55:35 -2964.878149* 1.2962 FIRE: 6 15:55:35 -2966.523524* 1.0233 FIRE: 7 15:55:35 -2968.070945* 0.8200 FIRE: 8 15:55:35 -2969.529746* 0.7288 FIRE: 9 15:55:35 -2970.906956* 0.6559 FIRE: 10 15:55:35 -2972.207874* 0.6294 FIRE: 11 15:55:35 -2973.435414* 0.5982 FIRE: 12 15:55:35 -2974.590600* 0.5608 FIRE: 13 15:55:35 -2975.673993* 0.5420 FIRE: 14 15:55:35 -2976.687024* 0.5305 FIRE: 15 15:55:35 -2977.632374* 0.5221 FIRE: 16 15:55:35 -2978.512984* 0.5091 FIRE: 17 15:55:35 -2979.331259* 0.4900 FIRE: 18 15:55:35 -2980.088893* 0.4646 FIRE: 19 15:55:35 -2980.787106* 0.4332 FIRE: 20 15:55:35 -2981.427019* 0.3987 FIRE: 21 15:55:35 -2982.009935* 0.3620 FIRE: 22 15:55:35 -2982.537199* 0.3206 FIRE: 23 15:55:35 -2983.010171* 0.2754 FIRE: 24 15:55:35 -2983.430479* 0.2295 FIRE: 25 15:55:35 -2983.800568* 0.1989 FIRE: 26 15:55:35 -2984.123900* 0.1791 FIRE: 27 15:55:35 -2984.404785* 0.1695 FIRE: 28 15:55:35 -2984.647883* 0.1498 FIRE: 29 15:55:35 -2984.857412* 0.1566 FIRE: 30 15:55:35 -2985.036237* 0.1505 FIRE: 31 15:55:35 -2985.185698* 0.1319 FIRE: 32 15:55:35 -2985.305354* 0.1197 FIRE: 33 15:55:35 -2985.394722* 0.1331 FIRE: 34 15:55:35 -2985.453327* 0.1351 FIRE: 35 15:55:35 -2985.480879* 0.1224 FIRE: 36 15:55:35 -2985.639647* 0.0745 FIRE: 37 15:55:35 -2985.723729* 0.0682 FIRE: 38 15:55:35 -2985.752711* 0.0586 FIRE: 39 15:55:35 -2985.771340* 0.0380 FIRE: 40 15:55:35 -2985.787252* 0.0430 FIRE: 41 15:55:35 -2985.800957* 0.0307 FIRE: 42 15:55:35 -2985.809220* 0.0386 FIRE: 43 15:55:35 -2985.817947* 0.0494 FIRE: 44 15:55:35 -2985.830557* 0.0376 FIRE: 45 15:55:35 -2985.840470* 0.0252 FIRE: 46 15:55:35 -2985.846479* 0.0265 FIRE: 47 15:55:35 -2985.847634* 0.0186 FIRE: 48 15:55:35 -2985.849237* 0.0140 FIRE: 49 15:55:35 -2985.850545* 0.0135 FIRE: 50 15:55:35 -2985.851394* 0.0146 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -65.021524 Iterations: 670 Function evaluations: 1134 Current VFE: -65.0215239406084 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 7752.545695143719 Current Relaxation Volume: 274.3572969528195 Current Cell: [[ 1.75924149e+01 0.00000000e+00 0.00000000e+00] [-1.07889644e-03 1.75955265e+01 0.00000000e+00] [ 4.33181601e-03 -2.08429198e-03 2.50447447e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:47 -3011.166565* 0.7101 FIRE: 1 15:55:47 -3011.225405* 0.6338 FIRE: 2 15:55:47 -3011.323206* 0.5134 FIRE: 3 15:55:47 -3011.434760* 0.4202 FIRE: 4 15:55:47 -3011.543607* 0.3267 FIRE: 5 15:55:47 -3011.643912* 0.2426 FIRE: 6 15:55:47 -3011.733517* 0.2499 FIRE: 7 15:55:47 -3011.809507* 0.2368 FIRE: 8 15:55:47 -3011.876405* 0.1856 FIRE: 9 15:55:47 -3011.932310* 0.1682 FIRE: 10 15:55:47 -3011.978397* 0.1772 FIRE: 11 15:55:47 -3012.016249* 0.1407 FIRE: 12 15:55:47 -3012.047443* 0.1322 FIRE: 13 15:55:47 -3012.070696* 0.0875 FIRE: 14 15:55:47 -3012.078104* 0.1512 FIRE: 15 15:55:47 -3012.083096* 0.1428 FIRE: 16 15:55:47 -3012.091732* 0.1268 FIRE: 17 15:55:47 -3012.101919* 0.1051 FIRE: 18 15:55:47 -3012.111724* 0.0797 FIRE: 19 15:55:47 -3012.120074* 0.0533 FIRE: 20 15:55:47 -3012.126841* 0.0552 FIRE: 21 15:55:47 -3012.132327* 0.0569 FIRE: 22 15:55:47 -3012.137223* 0.0570 FIRE: 23 15:55:47 -3012.141496* 0.0538 FIRE: 24 15:55:47 -3012.145365* 0.0498 FIRE: 25 15:55:47 -3012.148852* 0.0291 FIRE: 26 15:55:47 -3012.151066* 0.0226 FIRE: 27 15:55:47 -3012.151366* 0.0205 FIRE: 28 15:55:47 -3012.151915* 0.0186 FIRE: 29 15:55:47 -3012.152625* 0.0171 FIRE: 30 15:55:47 -3012.153399* 0.0153 FIRE: 31 15:55:47 -3012.154162* 0.0131 FIRE: 32 15:55:47 -3012.154874* 0.0126 FIRE: 33 15:55:47 -3012.155533* 0.0124 FIRE: 34 15:55:47 -3012.156213* 0.0117 FIRE: 35 15:55:47 -3012.156903* 0.0095 FIRE: 36 15:55:47 -3012.157569* 0.0080 FIRE: 37 15:55:47 -3012.158161* 0.0115 FIRE: 38 15:55:47 -3012.158665* 0.0120 FIRE: 39 15:55:47 -3012.159123* 0.0110 FIRE: 40 15:55:47 -3012.159600* 0.0132 FIRE: 41 15:55:47 -3012.160100* 0.0096 FIRE: 42 15:55:47 -3012.160544* 0.0095 FIRE: 43 15:55:47 -3012.160970* 0.0095 FIRE: 44 15:55:47 -3012.161398* 0.0092 FIRE: 45 15:55:47 -3012.161566* 0.0064 FIRE: 46 15:55:47 -3012.161608* 0.0051 FIRE: 47 15:55:47 -3012.161668* 0.0033 FIRE: 48 15:55:47 -3012.161721* 0.0025 FIRE: 49 15:55:47 -3012.161760* 0.0032 FIRE: 50 15:55:47 -3012.161796* 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -66.061061 Iterations: 318 Function evaluations: 612 Current VFE: -66.06106054376642 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 7729.500678194484 Current Relaxation Volume: 297.40231390205463 Current Cell: [[ 1.76118606e+01 0.00000000e+00 0.00000000e+00] [-1.54926121e-03 1.76118640e+01 0.00000000e+00] [ 5.10709409e-04 -2.69233213e-03 2.49195890e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:53 -3012.206101* 0.0164 FIRE: 1 15:55:53 -3012.206192* 0.0146 FIRE: 2 15:55:53 -3012.206349* 0.0113 FIRE: 3 15:55:53 -3012.206538* 0.0077 FIRE: 4 15:55:53 -3012.206726* 0.0074 FIRE: 5 15:55:53 -3012.206903* 0.0082 FIRE: 6 15:55:53 -3012.207070* 0.0082 FIRE: 7 15:55:53 -3012.207231* 0.0070 FIRE: 8 15:55:53 -3012.207400* 0.0066 FIRE: 9 15:55:53 -3012.207563* 0.0045 FIRE: 10 15:55:53 -3012.207709* 0.0062 FIRE: 11 15:55:53 -3012.207832* 0.0072 FIRE: 12 15:55:53 -3012.207920* 0.0060 FIRE: 13 15:55:53 -3012.207965* 0.0034 FIRE: 14 15:55:53 -3012.207971* 0.0032 FIRE: 15 15:55:53 -3012.207983* 0.0033 FIRE: 16 15:55:53 -3012.207997* 0.0033 FIRE: 17 15:55:53 -3012.208011* 0.0033 FIRE: 18 15:55:53 -3012.208024* 0.0033 FIRE: 19 15:55:53 -3012.208035* 0.0031 FIRE: 20 15:55:53 -3012.208045* 0.0026 FIRE: 21 15:55:53 -3012.208054* 0.0020 FIRE: 22 15:55:53 -3012.208061* 0.0016 FIRE: 23 15:55:53 -3012.208066* 0.0016 FIRE: 24 15:55:53 -3012.208068* 0.0012 FIRE: 25 15:55:53 -3012.208069* 0.0012 FIRE: 26 15:55:53 -3012.208070* 0.0011 FIRE: 27 15:55:53 -3012.208070* 0.0009 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: -66.063132 Iterations: 621 Function evaluations: 1033 Current VFE: -66.06313222069821 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 7729.256519035254 Current Relaxation Volume: 297.64647306128427 Current Cell: [[ 1.76138008e+01 0.00000000e+00 0.00000000e+00] [-4.47176108e-05 1.76138013e+01 0.00000000e+00] [ 4.54656429e-06 -1.00764055e-05 2.49133168e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:03 -3012.208173* 0.0011 FIRE: 1 15:56:03 -3012.208174* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -66.063133 Iterations: 130 Function evaluations: 304 Current VFE: -66.06313298323312 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 7729.257235020412 Current Relaxation Volume: 297.64575707612676 Current Cell: [[ 1.76138047e+01 0.00000000e+00 0.00000000e+00] [-4.41949479e-05 1.76138049e+01 0.00000000e+00] [ 4.61488969e-06 -1.01457980e-05 2.49133083e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:07 -3012.208174* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -66.063133 Iterations: 112 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:09 -3012.208174* 0.0010 FIRE: 1 15:56:09 -3012.208174* 0.0009 FIRE: 2 15:56:09 -3012.208176* 0.0008 FIRE: 3 15:56:09 -3012.208177* 0.0007 FIRE: 4 15:56:09 -3012.208179* 0.0007 FIRE: 5 15:56:09 -3012.208181* 0.0007 FIRE: 6 15:56:09 -3012.208183* 0.0006 FIRE: 7 15:56:09 -3012.208184* 0.0004 FIRE: 8 15:56:09 -3012.208185* 0.0004 FIRE: 9 15:56:10 -3012.208186* 0.0004 FIRE: 10 15:56:10 -3012.208187* 0.0005 FIRE: 11 15:56:10 -3012.208188* 0.0004 FIRE: 12 15:56:10 -3012.208189* 0.0005 FIRE: 13 15:56:10 -3012.208190* 0.0004 FIRE: 14 15:56:10 -3012.208190* 0.0002 FIRE: 15 15:56:10 -3012.208191* 0.0002 FIRE: 16 15:56:10 -3012.208191* 0.0002 FIRE: 17 15:56:10 -3012.208191* 0.0002 FIRE: 18 15:56:10 -3012.208191* 0.0002 FIRE: 19 15:56:10 -3012.208191* 0.0001 FIRE: 20 15:56:10 -3012.208191* 0.0001 Optimization terminated successfully. Current function value: -66.063151 Iterations: 218 Function evaluations: 501 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -66.06315075778275 Vacancy Formation Energy (unrelaxed): 0.8892030552974575 Unrelaxed Cell Volume: 8026.902992096539 Relaxed Cell Volume: 7729.257235020412 Relaxation Volume: 297.64575707612676 Relaxed Cell Vector: [17.613971465962784, -4.320597694040706e-05, 17.613971635987447, 4.708071173512223e-06, -1.032948397738288e-05, 24.912807593683308] Unrelaxed Cell Vector: [20.022394075989727, 0.0, 20.022394075989727, 0.0, 0.0, 20.022394075989727] Relaxed Cell: [[ 1.76139715e+01 0.00000000e+00 0.00000000e+00] [-4.32059769e-05 1.76139716e+01 0.00000000e+00] [ 4.70807117e-06 -1.03294840e-05 2.49128076e+01]] Unrelaxed Cell: [[20.02239408 0. 0. ] [ 0. 20.02239408 0. ] [ 0. 0. 20.02239408]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8892030552913184, 0.8892030552924552, 0.8892030552974575] Formation Energy By Size: [-22.874872059177733, -40.90260665137271, -66.06315075778275] Relaxation Volume By Size: [113.93563315627352, 190.62279831086744, 297.64575707612676] [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: [0.88920306 0.88920306] Fitting Results: (array([ 8.89203055e-01, -3.37369734e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-22.87487206 -40.90260665] Fitting Results: (array([ -65.66597834, 5348.8882856 ]), 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: [113.93563316 190.62279831] Fitting Results: (array([ 295.96231089, -22753.3347162 ]), 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: [0.88920306 0.88920306] Fitting Results: (array([ 8.89203055e-01, -2.91810905e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-40.90260665 -66.06315076] Fitting Results: (array([ -108.85588719, 14677.9085965 ]), 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: [190.62279831 297.64575708] Fitting Results: (array([ 479.66905702, -62433.99188189]), 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: [0.88920306 0.88920306 0.88920306] Fitting Results: (array([ 8.89203055e-01, -1.08645124e-09]), array([5.53718786e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-22.87487206 -40.90260665 -66.06315076] Fitting Results: (array([ -85.02790961, 8056.76696842]), array([72.35171328]), 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: [113.93563316 190.62279831 297.64575708] Fitting Results: (array([ 378.3175991 , -34271.20069553]), array([1308.98435073]), 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: [0.88920306 0.88920306 0.88920306] Fitting Results: (array([ 8.89203055e-01, -1.67597510e-08, 6.68154942e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-22.87487206 -40.90260665 -66.06315076] Fitting Results: (array([-1.54135630e+02, 6.47120248e+04, -2.41522150e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [113.93563316 190.62279831 297.64575708] Fitting Results: (array([ 6.72264839e+02, -2.75252331e+05, 1.02730590e+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: [0.88920306 0.88920306 0.88920306] Fitting Results: (array([ 8.89203055e-01, -9.23230964e-09, 1.56632649e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-22.87487206 -40.90260665 -66.06315076] Fitting Results: (array([-1.41711012e+02, 3.75021113e+04, -5.66189844e+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: [113.93563316 190.62279831 297.64575708] Fitting Results: (array([ 6.19417167e+02, -1.59515929e+05, 2.40826843e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.88920306 0.88920306 0.88920306] Fitting Results: (array([ 8.89203055e-01, -6.74787312e-09, 5.07579294e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-22.87487206 -40.90260665 -66.06315076] Fitting Results: (array([-1.33620743e+02, 2.85214631e+04, -1.83477865e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [113.93563316 190.62279831 297.64575708] Fitting Results: (array([ 5.85005494e+02, -1.21317060e+05, 7.80416594e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.8892030552940171, 0.8892030553059652], [0.8892030552993736], [0.8892030553184914], [0.8892030553150543], [0.8892030553128166]] Formation Energy Fits By Size: [[-65.66597834394821, -108.8558871907321], [-85.02790960590858], [-154.13563033655387], [-141.71101230374293], [-133.6207431808604]] Relaxation Volume Fits By Size: [[295.962310885859, 479.6690570233395], [378.3175991012256], [672.264839264246], [619.4171669316675], [585.005494028775]] [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" 0.8892030553059652 "source-unit" "eV" "source-std-uncert-value" 1.7774549633036126e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "host-b" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "host-c" { "source-value" 2.860342010855675 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.300941665235082 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.860342010855675 "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" [ "Fe" ] } } { "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" -108.8558871907321 "source-unit" "eV" "source-std-uncert-value" 45.27974314582526 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "host-b" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "host-c" { "source-value" 2.860342010855675 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.300941665235082 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.860342010855675 "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" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 479.6690570233395 "source-unit" "angstrom^3" "source-std-uncert-value" 192.59578245156362 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "host-b" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "host-c" { "source-value" 2.860342010855675 "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" [ "Fe" ] } } ]