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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 [2.860341995954514] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.30170998 0. 0. ] [ 0. 14.30170998 0. ] [ 0. 0. 14.30170998]] Unrelaxed Cell Vector: [14.30170997977257, 0.0, 14.30170997977257, 0.0, 0.0, 14.30170997977257] Unrelaxed Cell Energy: -1075.2354163096713 Energy of Unrelaxed Cell With Vacancy: -1075.2354163096713 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:41 -1070.045272* 0.3240 FIRE: 1 15:53:41 -1070.061690* 0.2884 FIRE: 2 15:53:41 -1070.089431* 0.2711 FIRE: 3 15:53:41 -1070.121038* 0.2591 FIRE: 4 15:53:41 -1070.151165* 0.2399 FIRE: 5 15:53:41 -1070.179657* 0.2108 FIRE: 6 15:53:41 -1070.209516* 0.1726 FIRE: 7 15:53:41 -1070.241167* 0.1246 FIRE: 8 15:53:41 -1070.273053* 0.0902 FIRE: 9 15:53:41 -1070.298495* 0.0945 FIRE: 10 15:53:41 -1070.319184* 0.1154 FIRE: 11 15:53:41 -1070.339147* 0.0609 FIRE: 12 15:53:41 -1070.353466* 0.0868 FIRE: 13 15:53:41 -1070.368587* 0.1409 FIRE: 14 15:53:41 -1070.390068* 0.0557 FIRE: 15 15:53:41 -1070.407891* 0.0594 FIRE: 16 15:53:41 -1070.425222* 0.0425 FIRE: 17 15:53:41 -1070.431897* 0.0514 FIRE: 18 15:53:41 -1070.435121* 0.0337 FIRE: 19 15:53:41 -1070.438547* 0.0296 FIRE: 20 15:53:41 -1070.440390* 0.0475 FIRE: 21 15:53:41 -1070.442195* 0.0489 FIRE: 22 15:53:41 -1070.444972* 0.0247 FIRE: 23 15:53:41 -1070.447175* 0.0230 FIRE: 24 15:53:41 -1070.447882* 0.0452 FIRE: 25 15:53:41 -1070.448102* 0.0415 FIRE: 26 15:53:41 -1070.448485* 0.0346 FIRE: 27 15:53:41 -1070.448936* 0.0251 FIRE: 28 15:53:41 -1070.449366* 0.0185 FIRE: 29 15:53:41 -1070.449724* 0.0168 FIRE: 30 15:53:41 -1070.450021* 0.0148 FIRE: 31 15:53:41 -1070.450306* 0.0144 FIRE: 32 15:53:41 -1070.450661* 0.0159 FIRE: 33 15:53:41 -1070.451097* 0.0150 FIRE: 34 15:53:41 -1070.451558* 0.0147 FIRE: 35 15:53:41 -1070.451950* 0.0137 FIRE: 36 15:53:41 -1070.452292* 0.0120 FIRE: 37 15:53:41 -1070.452741* 0.0118 FIRE: 38 15:53:41 -1070.453344* 0.0077 FIRE: 39 15:53:41 -1070.453864* 0.0080 FIRE: 40 15:53:41 -1070.454191* 0.0112 FIRE: 41 15:53:41 -1070.454453* 0.0056 FIRE: 42 15:53:41 -1070.454436* 0.0131 FIRE: 43 15:53:41 -1070.454475* 0.0109 FIRE: 44 15:53:41 -1070.454529* 0.0069 FIRE: 45 15:53:41 -1070.454573* 0.0031 FIRE: 46 15:53:41 -1070.454594* 0.0045 FIRE: 47 15:53:42 -1070.454606* 0.0058 FIRE: 48 15:53:42 -1070.454621* 0.0069 FIRE: 49 15:53:42 -1070.454640* 0.0061 FIRE: 50 15:53:42 -1070.454652* 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: -19.287602 Iterations: 491 Function evaluations: 871 Current VFE: -19.287602427719776 Energy of Supercell: -1075.2354163096713 Unrelaxed Cell Volume: 2925.2561467370006 Current Relaxed Cell Volume: 2850.877898646893 Current Relaxation Volume: 74.37824809010772 Current Cell: [[ 1.27510616e+01 0.00000000e+00 0.00000000e+00] [ 2.00557671e-03 1.75342265e+01 0.00000000e+00] [-2.20254576e-02 1.81280520e-03 1.27510415e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:46 -1090.222077* 2.3050 FIRE: 1 15:53:46 -1090.880050* 1.6505 FIRE: 2 15:53:46 -1091.746268* 0.8959 FIRE: 3 15:53:46 -1092.449081* 0.6848 FIRE: 4 15:53:46 -1092.877244* 0.4640 FIRE: 5 15:53:46 -1093.113437* 0.3732 FIRE: 6 15:53:46 -1093.191274* 0.3305 FIRE: 7 15:53:46 -1093.203479* 0.3229 FIRE: 8 15:53:46 -1093.226429* 0.3081 FIRE: 9 15:53:46 -1093.257439* 0.2864 FIRE: 10 15:53:46 -1093.293022* 0.2588 FIRE: 11 15:53:46 -1093.329430* 0.2260 FIRE: 12 15:53:46 -1093.363212* 0.1900 FIRE: 13 15:53:46 -1093.391690* 0.1525 FIRE: 14 15:53:46 -1093.415149* 0.1141 FIRE: 15 15:53:46 -1093.431018* 0.0872 FIRE: 16 15:53:46 -1093.438590* 0.0956 FIRE: 17 15:53:46 -1093.439617* 0.1219 FIRE: 18 15:53:46 -1093.440402* 0.1204 FIRE: 19 15:53:46 -1093.441927* 0.1173 FIRE: 20 15:53:46 -1093.444102* 0.1128 FIRE: 21 15:53:46 -1093.446801* 0.1069 FIRE: 22 15:53:46 -1093.449871* 0.0998 FIRE: 23 15:53:46 -1093.453146* 0.0917 FIRE: 24 15:53:46 -1093.456454* 0.0829 FIRE: 25 15:53:46 -1093.459959* 0.0726 FIRE: 26 15:53:46 -1093.463435* 0.0613 FIRE: 27 15:53:46 -1093.466604* 0.0554 FIRE: 28 15:53:46 -1093.469216* 0.0645 FIRE: 29 15:53:46 -1093.471185* 0.0717 FIRE: 30 15:53:46 -1093.472700* 0.0753 FIRE: 31 15:53:46 -1093.474173* 0.0742 FIRE: 32 15:53:46 -1093.476044* 0.0676 FIRE: 33 15:53:46 -1093.478546* 0.0556 FIRE: 34 15:53:46 -1093.481496* 0.0390 FIRE: 35 15:53:46 -1093.484234* 0.0299 FIRE: 36 15:53:46 -1093.485853* 0.0251 FIRE: 37 15:53:46 -1093.485867* 0.0228 FIRE: 38 15:53:46 -1093.486001* 0.0215 FIRE: 39 15:53:46 -1093.486245* 0.0197 FIRE: 40 15:53:46 -1093.486551* 0.0170 FIRE: 41 15:53:46 -1093.486863* 0.0137 FIRE: 42 15:53:46 -1093.487128* 0.0112 FIRE: 43 15:53:46 -1093.487309* 0.0083 FIRE: 44 15:53:46 -1093.487396* 0.0065 FIRE: 45 15:53:46 -1093.487420* 0.0096 FIRE: 46 15:53:46 -1093.487426* 0.0095 FIRE: 47 15:53:46 -1093.487438* 0.0092 FIRE: 48 15:53:46 -1093.487455* 0.0087 FIRE: 49 15:53:46 -1093.487476* 0.0082 FIRE: 50 15:53:46 -1093.487501* 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: -22.863069 Iterations: 524 Function evaluations: 904 Current VFE: -22.863069485695178 Energy of Supercell: -1075.2354163096713 Unrelaxed Cell Volume: 2925.2561467370006 Current Relaxed Cell Volume: 2811.530096986708 Current Relaxation Volume: 113.72604975029253 Current Cell: [[ 1.25776421e+01 0.00000000e+00 0.00000000e+00] [ 4.30018045e-03 1.77723248e+01 0.00000000e+00] [-1.75626548e-03 2.21566807e-03 1.25776429e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:51 -1093.797544* 0.1281 FIRE: 1 15:53:51 -1093.798695* 0.1168 FIRE: 2 15:53:51 -1093.800600* 0.0957 FIRE: 3 15:53:51 -1093.802663* 0.0677 FIRE: 4 15:53:51 -1093.804369* 0.0368 FIRE: 5 15:53:51 -1093.805515* 0.0221 FIRE: 6 15:53:51 -1093.806210* 0.0255 FIRE: 7 15:53:51 -1093.806659* 0.0266 FIRE: 8 15:53:51 -1093.807008* 0.0302 FIRE: 9 15:53:51 -1093.807223* 0.0251 FIRE: 10 15:53:51 -1093.807287* 0.0245 FIRE: 11 15:53:51 -1093.807407* 0.0232 FIRE: 12 15:53:51 -1093.807569* 0.0213 FIRE: 13 15:53:51 -1093.807756* 0.0189 FIRE: 14 15:53:51 -1093.807947* 0.0158 FIRE: 15 15:53:51 -1093.808125* 0.0128 FIRE: 16 15:53:51 -1093.808278* 0.0105 FIRE: 17 15:53:51 -1093.808408* 0.0076 FIRE: 18 15:53:51 -1093.808502* 0.0071 FIRE: 19 15:53:51 -1093.808552* 0.0084 FIRE: 20 15:53:51 -1093.808560* 0.0136 FIRE: 21 15:53:51 -1093.808563* 0.0134 FIRE: 22 15:53:51 -1093.808571* 0.0131 FIRE: 23 15:53:51 -1093.808581* 0.0125 FIRE: 24 15:53:51 -1093.808593* 0.0119 FIRE: 25 15:53:51 -1093.808608* 0.0111 FIRE: 26 15:53:51 -1093.808623* 0.0101 FIRE: 27 15:53:51 -1093.808638* 0.0090 FIRE: 28 15:53:51 -1093.808655* 0.0078 FIRE: 29 15:53:51 -1093.808672* 0.0062 FIRE: 30 15:53:51 -1093.808687* 0.0045 FIRE: 31 15:53:51 -1093.808700* 0.0027 FIRE: 32 15:53:51 -1093.808711* 0.0026 FIRE: 33 15:53:51 -1093.808720* 0.0031 FIRE: 34 15:53:51 -1093.808729* 0.0034 FIRE: 35 15:53:51 -1093.808740* 0.0036 FIRE: 36 15:53:51 -1093.808753* 0.0034 FIRE: 37 15:53:51 -1093.808767* 0.0028 FIRE: 38 15:53:51 -1093.808779* 0.0018 FIRE: 39 15:53:51 -1093.808785* 0.0013 FIRE: 40 15:53:51 -1093.808784* 0.0016 FIRE: 41 15:53:51 -1093.808784* 0.0014 FIRE: 42 15:53:51 -1093.808786* 0.0012 FIRE: 43 15:53:51 -1093.808787* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.874845 Iterations: 605 Function evaluations: 1021 Current VFE: -22.874845240500008 Energy of Supercell: -1075.2354163096713 Unrelaxed Cell Volume: 2925.2561467370006 Current Relaxed Cell Volume: 2811.3226382487746 Current Relaxation Volume: 113.93350848822593 Current Cell: [[ 1.25717108e+01 0.00000000e+00 0.00000000e+00] [ 3.20721109e-05 1.77877863e+01 0.00000000e+00] [-5.99469705e-05 1.69174235e-05 1.25717114e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:56 -1093.809320* 0.0045 FIRE: 1 15:53:56 -1093.809323* 0.0040 FIRE: 2 15:53:56 -1093.809327* 0.0033 FIRE: 3 15:53:56 -1093.809332* 0.0023 FIRE: 4 15:53:56 -1093.809337* 0.0012 FIRE: 5 15:53:56 -1093.809339* 0.0010 FIRE: 6 15:53:56 -1093.809341* 0.0011 FIRE: 7 15:53:56 -1093.809341* 0.0015 FIRE: 8 15:53:56 -1093.809341* 0.0014 FIRE: 9 15:53:56 -1093.809341* 0.0013 FIRE: 10 15:53:56 -1093.809342* 0.0012 FIRE: 11 15:53:56 -1093.809342* 0.0011 FIRE: 12 15:53:56 -1093.809342* 0.0009 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.874869 Iterations: 162 Function evaluations: 364 Current VFE: -22.874868745938556 Energy of Supercell: -1075.2354163096713 Unrelaxed Cell Volume: 2925.2561467370006 Current Relaxed Cell Volume: 2811.322872712905 Current Relaxation Volume: 113.93327402409568 Current Cell: [[ 1.25714358e+01 0.00000000e+00 0.00000000e+00] [ 3.21972715e-05 1.77885677e+01 0.00000000e+00] [-5.91784249e-05 1.73610752e-05 1.25714353e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:58 -1093.809343* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.874869 Iterations: 249 Function evaluations: 472 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:00 -1093.809343* 0.0007 FIRE: 1 15:54:00 -1093.809344* 0.0007 FIRE: 2 15:54:00 -1093.809344* 0.0006 FIRE: 3 15:54:00 -1093.809344* 0.0005 FIRE: 4 15:54:00 -1093.809345* 0.0003 FIRE: 5 15:54:00 -1093.809345* 0.0002 FIRE: 6 15:54:00 -1093.809345* 0.0003 FIRE: 7 15:54:00 -1093.809346* 0.0004 FIRE: 8 15:54:00 -1093.809346* 0.0004 FIRE: 9 15:54:00 -1093.809346* 0.0003 FIRE: 10 15:54:00 -1093.809346* 0.0002 FIRE: 11 15:54:00 -1093.809347* 0.0001 FIRE: 12 15:54:00 -1093.809347* 0.0001 FIRE: 13 15:54:00 -1093.809347* 0.0001 FIRE: 14 15:54:00 -1093.809347* 0.0001 FIRE: 15 15:54:00 -1093.809347* 0.0001 FIRE: 16 15:54:00 -1093.809347* 0.0001 FIRE: 17 15:54:00 -1093.809347* 0.0001 FIRE: 18 15:54:00 -1093.809347* 0.0001 FIRE: 19 15:54:00 -1093.809347* 0.0001 FIRE: 20 15:54:00 -1093.809347* 0.0001 Optimization terminated successfully. Current function value: -22.874872 Iterations: 192 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -22.87487206840001 Vacancy Formation Energy (unrelaxed): 0.8892029503829235 Unrelaxed Cell Volume: 2925.2561467370006 Relaxed Cell Volume: 2811.322872712905 Relaxation Volume: 113.93327402409568 Relaxed Cell Vector: [12.571364930998346, 3.244755744716984e-05, 17.78881441326039, -5.8428565957247874e-05, 1.7791445538218907e-05, 12.571365239883075] Unrelaxed Cell Vector: [14.30170997977257, 0.0, 14.30170997977257, 0.0, 0.0, 14.30170997977257] Relaxed Cell: [[ 1.25713649e+01 0.00000000e+00 0.00000000e+00] [ 3.24475574e-05 1.77888144e+01 0.00000000e+00] [-5.84285660e-05 1.77914455e-05 1.25713652e+01]] Unrelaxed Cell: [[14.30170998 0. 0. ] [ 0. 14.30170998 0. ] [ 0. 0. 14.30170998]] Supercell Size: 6 Unrelaxed Cell: [[17.16205198 0. 0. ] [ 0. 17.16205198 0. ] [ 0. 0. 17.16205198]] Unrelaxed Cell Vector: [17.162051975727085, 0.0, 17.162051975727085, 0.0, 0.0, 17.162051975727085] Unrelaxed Cell Energy: -1858.0067993834762 Energy of Unrelaxed Cell With Vacancy: -1858.0067993834762 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:02 -1852.816655* 0.3240 FIRE: 1 15:54:02 -1852.833072* 0.2884 FIRE: 2 15:54:02 -1852.860814* 0.2711 FIRE: 3 15:54:02 -1852.892442* 0.2591 FIRE: 4 15:54:02 -1852.922636* 0.2399 FIRE: 5 15:54:02 -1852.951245* 0.2109 FIRE: 6 15:54:02 -1852.981199* 0.1727 FIRE: 7 15:54:02 -1853.012788* 0.1246 FIRE: 8 15:54:03 -1853.044289* 0.0898 FIRE: 9 15:54:03 -1853.069094* 0.0949 FIRE: 10 15:54:03 -1853.089622* 0.1154 FIRE: 11 15:54:03 -1853.110728* 0.0625 FIRE: 12 15:54:03 -1853.126665* 0.0859 FIRE: 13 15:54:03 -1853.141450* 0.1400 FIRE: 14 15:54:03 -1853.163043* 0.0569 FIRE: 15 15:54:03 -1853.188045* 0.0628 FIRE: 16 15:54:03 -1853.222681* 0.0386 FIRE: 17 15:54:03 -1853.259463* 0.0589 FIRE: 18 15:54:03 -1853.297667* 0.0883 FIRE: 19 15:54:03 -1853.342670* 0.0472 FIRE: 20 15:54:03 -1853.391199* 0.0472 FIRE: 21 15:54:03 -1853.436856* 0.0565 FIRE: 22 15:54:03 -1853.470372* 0.0765 FIRE: 23 15:54:03 -1853.484522* 0.0652 FIRE: 24 15:54:03 -1853.491184* 0.0595 FIRE: 25 15:54:03 -1853.492272* 0.0427 FIRE: 26 15:54:03 -1853.493826* 0.0205 FIRE: 27 15:54:03 -1853.495381* 0.0184 FIRE: 28 15:54:03 -1853.497082* 0.0213 FIRE: 29 15:54:03 -1853.499078* 0.0154 FIRE: 30 15:54:03 -1853.500980* 0.0124 FIRE: 31 15:54:03 -1853.502398* 0.0227 FIRE: 32 15:54:03 -1853.503745* 0.0262 FIRE: 33 15:54:03 -1853.505328* 0.0146 FIRE: 34 15:54:03 -1853.506760* 0.0208 FIRE: 35 15:54:03 -1853.508311* 0.0250 FIRE: 36 15:54:03 -1853.510238* 0.0190 FIRE: 37 15:54:03 -1853.511986* 0.0167 FIRE: 38 15:54:03 -1853.513755* 0.0122 FIRE: 39 15:54:03 -1853.514934* 0.0097 FIRE: 40 15:54:03 -1853.515709* 0.0264 FIRE: 41 15:54:03 -1853.515964* 0.0140 FIRE: 42 15:54:03 -1853.516202* 0.0063 FIRE: 43 15:54:03 -1853.516357* 0.0166 FIRE: 44 15:54:03 -1853.516594* 0.0165 FIRE: 45 15:54:03 -1853.516851* 0.0051 FIRE: 46 15:54:03 -1853.516926* 0.0090 FIRE: 47 15:54:03 -1853.516939* 0.0076 FIRE: 48 15:54:03 -1853.516959* 0.0050 FIRE: 49 15:54:03 -1853.516980* 0.0027 FIRE: 50 15:54:03 -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: -26.057708 Iterations: 590 Function evaluations: 1031 Current VFE: -26.057708106741984 Energy of Supercell: -1858.0067993834762 Unrelaxed Cell Volume: 5054.842621561542 Current Relaxed Cell Volume: 5026.285660352826 Current Relaxation Volume: 28.55696120871562 Current Cell: [[ 1.55477648e+01 0.00000000e+00 0.00000000e+00] [-2.73647628e-03 2.07927111e+01 0.00000000e+00] [ 5.60894500e-03 -1.21627508e-03 1.55477692e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:11 -1879.763566* 4.1657 FIRE: 1 15:54:11 -1882.107457* 2.5484 FIRE: 2 15:54:11 -1884.254769* 1.2939 FIRE: 3 15:54:11 -1885.905347* 1.3195 FIRE: 4 15:54:11 -1887.267611* 1.2048 FIRE: 5 15:54:11 -1888.438038* 0.9626 FIRE: 6 15:54:11 -1889.439885* 0.7934 FIRE: 7 15:54:11 -1890.271465* 0.6402 FIRE: 8 15:54:11 -1890.940376* 0.4930 FIRE: 9 15:54:11 -1891.457536* 0.3363 FIRE: 10 15:54:11 -1891.832277* 0.4253 FIRE: 11 15:54:11 -1892.072770* 0.5153 FIRE: 12 15:54:11 -1892.192085* 0.5060 FIRE: 13 15:54:11 -1892.212515* 0.4110 FIRE: 14 15:54:11 -1892.261816* 0.3805 FIRE: 15 15:54:11 -1892.346839* 0.3234 FIRE: 16 15:54:11 -1892.445662* 0.2468 FIRE: 17 15:54:11 -1892.536270* 0.1623 FIRE: 18 15:54:11 -1892.604259* 0.1614 FIRE: 19 15:54:11 -1892.646455* 0.1688 FIRE: 20 15:54:11 -1892.668102* 0.1558 FIRE: 21 15:54:11 -1892.676965* 0.1528 FIRE: 22 15:54:11 -1892.679178* 0.1493 FIRE: 23 15:54:11 -1892.683428* 0.1423 FIRE: 24 15:54:11 -1892.689380* 0.1320 FIRE: 25 15:54:11 -1892.696579* 0.1189 FIRE: 26 15:54:11 -1892.704497* 0.1034 FIRE: 27 15:54:11 -1892.712595* 0.0861 FIRE: 28 15:54:11 -1892.720385* 0.0703 FIRE: 29 15:54:11 -1892.728170* 0.0637 FIRE: 30 15:54:11 -1892.735392* 0.0572 FIRE: 31 15:54:11 -1892.741572* 0.0561 FIRE: 32 15:54:11 -1892.746516* 0.0598 FIRE: 33 15:54:11 -1892.750424* 0.0682 FIRE: 34 15:54:11 -1892.753769* 0.0689 FIRE: 35 15:54:11 -1892.757077* 0.0617 FIRE: 36 15:54:11 -1892.760723* 0.0476 FIRE: 37 15:54:11 -1892.764708* 0.0344 FIRE: 38 15:54:11 -1892.768292* 0.0339 FIRE: 39 15:54:11 -1892.769740* 0.0302 FIRE: 40 15:54:11 -1892.769929* 0.0288 FIRE: 41 15:54:11 -1892.770274* 0.0262 FIRE: 42 15:54:11 -1892.770716* 0.0225 FIRE: 43 15:54:11 -1892.771186* 0.0181 FIRE: 44 15:54:11 -1892.771620* 0.0137 FIRE: 45 15:54:11 -1892.771976* 0.0104 FIRE: 46 15:54:11 -1892.772247* 0.0122 FIRE: 47 15:54:11 -1892.772480* 0.0136 FIRE: 48 15:54:11 -1892.772707* 0.0135 FIRE: 49 15:54:11 -1892.772965* 0.0115 FIRE: 50 15:54:11 -1892.773252* 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: -40.872375 Iterations: 395 Function evaluations: 724 Current VFE: -40.87237535915892 Energy of Supercell: -1858.0067993834762 Unrelaxed Cell Volume: 5054.842621561542 Current Relaxed Cell Volume: 4864.735929316664 Current Relaxation Volume: 190.1066922448781 Current Cell: [[ 1.50998524e+01 0.00000000e+00 0.00000000e+00] [-2.31009996e-03 2.13360443e+01 0.00000000e+00] [ 1.69554326e-03 -2.16759115e-03 1.50998511e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:17 -1894.578233* 0.2443 FIRE: 1 15:54:17 -1894.581475* 0.2226 FIRE: 2 15:54:17 -1894.586765* 0.1828 FIRE: 3 15:54:17 -1894.592352* 0.1300 FIRE: 4 15:54:17 -1894.596807* 0.0720 FIRE: 5 15:54:17 -1894.599663* 0.0562 FIRE: 6 15:54:17 -1894.601297* 0.0529 FIRE: 7 15:54:17 -1894.602214* 0.0491 FIRE: 8 15:54:17 -1894.602733* 0.0588 FIRE: 9 15:54:17 -1894.602904* 0.0567 FIRE: 10 15:54:17 -1894.603225* 0.0526 FIRE: 11 15:54:17 -1894.603663* 0.0465 FIRE: 12 15:54:17 -1894.604170* 0.0389 FIRE: 13 15:54:17 -1894.604694* 0.0299 FIRE: 14 15:54:17 -1894.605188* 0.0244 FIRE: 15 15:54:17 -1894.605609* 0.0194 FIRE: 16 15:54:17 -1894.605961* 0.0135 FIRE: 17 15:54:17 -1894.606207* 0.0128 FIRE: 18 15:54:17 -1894.606346* 0.0228 FIRE: 19 15:54:17 -1894.606417* 0.0301 FIRE: 20 15:54:17 -1894.606432* 0.0297 FIRE: 21 15:54:17 -1894.606460* 0.0290 FIRE: 22 15:54:17 -1894.606500* 0.0278 FIRE: 23 15:54:17 -1894.606550* 0.0263 FIRE: 24 15:54:17 -1894.606609* 0.0246 FIRE: 25 15:54:17 -1894.606672* 0.0225 FIRE: 26 15:54:17 -1894.606738* 0.0202 FIRE: 27 15:54:17 -1894.606811* 0.0174 FIRE: 28 15:54:17 -1894.606887* 0.0141 FIRE: 29 15:54:17 -1894.606964* 0.0105 FIRE: 30 15:54:17 -1894.607039* 0.0066 FIRE: 31 15:54:17 -1894.607111* 0.0056 FIRE: 32 15:54:17 -1894.607183* 0.0069 FIRE: 33 15:54:17 -1894.607264* 0.0076 FIRE: 34 15:54:17 -1894.607360* 0.0076 FIRE: 35 15:54:17 -1894.607474* 0.0067 FIRE: 36 15:54:17 -1894.607601* 0.0053 FIRE: 37 15:54:17 -1894.607720* 0.0034 FIRE: 38 15:54:17 -1894.607809* 0.0034 FIRE: 39 15:54:17 -1894.607856* 0.0050 FIRE: 40 15:54:17 -1894.607868* 0.0041 FIRE: 41 15:54:17 -1894.607872* 0.0039 FIRE: 42 15:54:17 -1894.607878* 0.0034 FIRE: 43 15:54:17 -1894.607886* 0.0028 FIRE: 44 15:54:17 -1894.607895* 0.0020 FIRE: 45 15:54:17 -1894.607902* 0.0012 FIRE: 46 15:54:17 -1894.607906* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.902580 Iterations: 663 Function evaluations: 1117 Current VFE: -40.902579852294366 Energy of Supercell: -1858.0067993834762 Unrelaxed Cell Volume: 5054.842621561542 Current Relaxed Cell Volume: 4864.222700237977 Current Relaxation Volume: 190.619921323565 Current Cell: [[ 1.50938391e+01 0.00000000e+00 0.00000000e+00] [-9.73536037e-06 2.13507929e+01 0.00000000e+00] [ 2.93444667e-05 -9.72429388e-06 1.50938394e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:25 -1894.608438* 0.0032 FIRE: 1 15:54:25 -1894.608439* 0.0029 FIRE: 2 15:54:25 -1894.608442* 0.0024 FIRE: 3 15:54:25 -1894.608445* 0.0017 FIRE: 4 15:54:25 -1894.608449* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.902591 Iterations: 152 Function evaluations: 338 Current VFE: -40.902591013267966 Energy of Supercell: -1858.0067993834762 Unrelaxed Cell Volume: 5054.842621561542 Current Relaxed Cell Volume: 4864.220046902956 Current Relaxation Volume: 190.62257465858602 Current Cell: [[ 1.50937679e+01 0.00000000e+00 0.00000000e+00] [-1.00264232e-05 2.13509831e+01 0.00000000e+00] [ 2.89042167e-05 -9.99168668e-06 1.50937680e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:28 -1894.608449* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.902591 Iterations: 173 Function evaluations: 365 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:30 -1894.608449* 0.0009 FIRE: 1 15:54:30 -1894.608449* 0.0009 FIRE: 2 15:54:30 -1894.608450* 0.0008 FIRE: 3 15:54:30 -1894.608451* 0.0008 FIRE: 4 15:54:30 -1894.608453* 0.0007 FIRE: 5 15:54:30 -1894.608454* 0.0007 FIRE: 6 15:54:30 -1894.608456* 0.0007 FIRE: 7 15:54:30 -1894.608457* 0.0006 FIRE: 8 15:54:30 -1894.608458* 0.0005 FIRE: 9 15:54:30 -1894.608459* 0.0004 FIRE: 10 15:54:30 -1894.608461* 0.0004 FIRE: 11 15:54:30 -1894.608462* 0.0003 FIRE: 12 15:54:30 -1894.608463* 0.0002 FIRE: 13 15:54:30 -1894.608464* 0.0002 FIRE: 14 15:54:30 -1894.608464* 0.0003 FIRE: 15 15:54:30 -1894.608464* 0.0002 FIRE: 16 15:54:30 -1894.608464* 0.0002 FIRE: 17 15:54:30 -1894.608464* 0.0002 FIRE: 18 15:54:30 -1894.608464* 0.0002 FIRE: 19 15:54:30 -1894.608464* 0.0001 FIRE: 20 15:54:30 -1894.608464* 0.0001 Optimization terminated successfully. Current function value: -40.902607 Iterations: 199 Function evaluations: 464 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -40.902606646458935 Vacancy Formation Energy (unrelaxed): 0.8892029503824688 Unrelaxed Cell Volume: 5054.842621561542 Relaxed Cell Volume: 4864.220046902956 Relaxation Volume: 190.62257465858602 Relaxed Cell Vector: [15.09367638908435, -1.0360520329848577e-05, 21.35124022139428, 2.7839008364464668e-05, -1.029219971236963e-05, 15.093675886656865] Unrelaxed Cell Vector: [17.162051975727085, 0.0, 17.162051975727085, 0.0, 0.0, 17.162051975727085] Relaxed Cell: [[ 1.50936764e+01 0.00000000e+00 0.00000000e+00] [-1.03605203e-05 2.13512402e+01 0.00000000e+00] [ 2.78390084e-05 -1.02921997e-05 1.50936759e+01]] Unrelaxed Cell: [[17.16205198 0. 0. ] [ 0. 17.16205198 0. ] [ 0. 0. 17.16205198]] Supercell Size: 7 Unrelaxed Cell: [[20.02239397 0. 0. ] [ 0. 20.02239397 0. ] [ 0. 0. 20.02239397]] Unrelaxed Cell Vector: [20.0223939716816, 0.0, 20.0223939716816, 0.0, 0.0, 20.0223939716816] Unrelaxed Cell Energy: -2950.445982353712 Energy of Unrelaxed Cell With Vacancy: -2950.445982353712 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:34 -2945.255838* 0.3240 FIRE: 1 15:54:34 -2945.272255* 0.2884 FIRE: 2 15:54:34 -2945.299996* 0.2711 FIRE: 3 15:54:34 -2945.331624* 0.2591 FIRE: 4 15:54:34 -2945.361817* 0.2399 FIRE: 5 15:54:34 -2945.390419* 0.2109 FIRE: 6 15:54:34 -2945.420353* 0.1727 FIRE: 7 15:54:34 -2945.451908* 0.1246 FIRE: 8 15:54:34 -2945.483378* 0.0899 FIRE: 9 15:54:34 -2945.508202* 0.0948 FIRE: 10 15:54:34 -2945.528817* 0.1154 FIRE: 11 15:54:34 -2945.550065* 0.0624 FIRE: 12 15:54:34 -2945.566454* 0.0854 FIRE: 13 15:54:34 -2945.582567* 0.1400 FIRE: 14 15:54:34 -2945.605774* 0.0572 FIRE: 15 15:54:34 -2945.629747* 0.0622 FIRE: 16 15:54:34 -2945.663009* 0.0446 FIRE: 17 15:54:34 -2945.707218* 0.0563 FIRE: 18 15:54:34 -2945.769564* 0.0818 FIRE: 19 15:54:34 -2945.843038* 0.0463 FIRE: 20 15:54:34 -2945.926235* 0.0507 FIRE: 21 15:54:34 -2946.021541* 0.0622 FIRE: 22 15:54:34 -2946.128130* 0.0722 FIRE: 23 15:54:34 -2946.239000* 0.0680 FIRE: 24 15:54:34 -2946.352670* 0.0704 FIRE: 25 15:54:34 -2946.461602* 0.0662 FIRE: 26 15:54:34 -2946.564480* 0.0537 FIRE: 27 15:54:34 -2946.655298* 0.0467 FIRE: 28 15:54:34 -2946.731534* 0.0391 FIRE: 29 15:54:34 -2946.790699* 0.0351 FIRE: 30 15:54:34 -2946.832376* 0.0384 FIRE: 31 15:54:34 -2946.857427* 0.0321 FIRE: 32 15:54:34 -2946.869624* 0.0328 FIRE: 33 15:54:34 -2946.892679* 0.1168 FIRE: 34 15:54:34 -2946.721475* 0.5730 FIRE: 35 15:54:34 -2946.836479* 0.4392 FIRE: 36 15:54:34 -2946.906683* 0.2176 FIRE: 37 15:54:34 -2946.931917* 0.1108 FIRE: 38 15:54:34 -2946.932864* 0.0981 FIRE: 39 15:54:34 -2946.934383* 0.0742 FIRE: 40 15:54:34 -2946.935899* 0.0422 FIRE: 41 15:54:34 -2946.936934* 0.0211 FIRE: 42 15:54:34 -2946.937402* 0.0257 FIRE: 43 15:54:34 -2946.937686* 0.0483 FIRE: 44 15:54:34 -2946.938260* 0.0587 FIRE: 45 15:54:34 -2946.939511* 0.0558 FIRE: 46 15:54:34 -2946.941464* 0.0378 FIRE: 47 15:54:34 -2946.943661* 0.0153 FIRE: 48 15:54:34 -2946.945516* 0.0295 FIRE: 49 15:54:34 -2946.947347* 0.0511 FIRE: 50 15:54:34 -2946.950197* 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: 194 Function evaluations: 436 Current VFE: -0.9709330335012964 Energy of Supercell: -2950.445982353712 Unrelaxed Cell Volume: 8026.902866646337 Current Relaxed Cell Volume: 8075.063637471707 Current Relaxation Volume: -48.16077082536958 Current Cell: [[2.00623557e+01 0.00000000e+00 0.00000000e+00] [8.74169449e-05 2.00623667e+01 0.00000000e+00] [6.70055414e-05 5.25005225e-06 2.00623528e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:38 -2947.115974* 0.0403 FIRE: 1 15:54:38 -2947.117783* 0.0356 FIRE: 2 15:54:38 -2947.120873* 0.0349 FIRE: 3 15:54:38 -2947.124717* 0.0339 FIRE: 4 15:54:38 -2947.129277* 0.0351 FIRE: 5 15:54:38 -2947.134829* 0.0345 FIRE: 6 15:54:38 -2947.141393* 0.0312 FIRE: 7 15:54:38 -2947.148626* 0.0309 FIRE: 8 15:54:38 -2947.157156* 0.0320 FIRE: 9 15:54:38 -2947.167464* 0.0319 FIRE: 10 15:54:38 -2947.179942* 0.0318 FIRE: 11 15:54:38 -2947.194408* 0.0321 FIRE: 12 15:54:38 -2947.211453* 0.0316 FIRE: 13 15:54:38 -2947.231293* 0.0295 FIRE: 14 15:54:38 -2947.254330* 0.0324 FIRE: 15 15:54:38 -2947.281230* 0.0362 FIRE: 16 15:54:38 -2947.312762* 0.0396 FIRE: 17 15:54:38 -2947.349200* 0.0409 FIRE: 18 15:54:38 -2947.389937* 0.0481 FIRE: 19 15:54:38 -2947.425682* 0.1428 FIRE: 20 15:54:38 -2947.447745* 0.3377 FIRE: 21 15:54:38 -2947.468065* 0.0566 FIRE: 22 15:54:38 -2947.468688* 0.0393 FIRE: 23 15:54:38 -2947.469633* 0.0356 FIRE: 24 15:54:38 -2947.470647* 0.0356 FIRE: 25 15:54:38 -2947.471827* 0.0411 FIRE: 26 15:54:38 -2947.473439* 0.0435 FIRE: 27 15:54:38 -2947.475506* 0.0350 FIRE: 28 15:54:38 -2947.477782* 0.0346 FIRE: 29 15:54:38 -2947.480370* 0.0340 FIRE: 30 15:54:38 -2947.483559* 0.0332 FIRE: 31 15:54:38 -2947.487603* 0.0322 FIRE: 32 15:54:38 -2947.492210* 0.0311 FIRE: 33 15:54:38 -2947.497602* 0.0301 FIRE: 34 15:54:38 -2947.503924* 0.0273 FIRE: 35 15:54:38 -2947.510834* 0.0257 FIRE: 36 15:54:38 -2947.518378* 0.0248 FIRE: 37 15:54:38 -2947.526120* 0.0132 FIRE: 38 15:54:38 -2947.533346* 0.0274 FIRE: 39 15:54:38 -2947.538828* 0.0747 FIRE: 40 15:54:38 -2947.540705* 0.1402 FIRE: 41 15:54:38 -2947.543539* 0.0319 FIRE: 42 15:54:38 -2947.542591* 0.1001 FIRE: 43 15:54:38 -2947.543105* 0.0810 FIRE: 44 15:54:38 -2947.543779* 0.0466 FIRE: 45 15:54:38 -2947.544164* 0.0102 FIRE: 46 15:54:38 -2947.544109* 0.0359 FIRE: 47 15:54:38 -2947.544134* 0.0341 FIRE: 48 15:54:38 -2947.544180* 0.0307 FIRE: 49 15:54:38 -2947.544242* 0.0257 FIRE: 50 15:54:38 -2947.544311* 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: 184 Function evaluations: 409 Current VFE: -1.5724788138481927 Energy of Supercell: -2950.445982353712 Unrelaxed Cell Volume: 8026.902866646337 Current Relaxed Cell Volume: 8122.196133721656 Current Relaxation Volume: -95.29326707531891 Current Cell: [[2.01013068e+01 0.00000000e+00 0.00000000e+00] [8.74161286e-05 2.01013438e+01 0.00000000e+00] [6.78743444e-05 5.32644412e-06 2.01012973e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:43 -2947.717520* 0.0353 FIRE: 1 15:54:43 -2947.719128* 0.0305 FIRE: 2 15:54:43 -2947.721944* 0.0255 FIRE: 3 15:54:43 -2947.725433* 0.0222 FIRE: 4 15:54:43 -2947.729225* 0.0214 FIRE: 5 15:54:43 -2947.733171* 0.0180 FIRE: 6 15:54:43 -2947.737198* 0.0173 FIRE: 7 15:54:43 -2947.741217* 0.0182 FIRE: 8 15:54:43 -2947.745516* 0.0187 FIRE: 9 15:54:43 -2947.749947* 0.0234 FIRE: 10 15:54:43 -2947.754550* 0.0267 FIRE: 11 15:54:43 -2947.759494* 0.0260 FIRE: 12 15:54:43 -2947.764555* 0.0215 FIRE: 13 15:54:43 -2947.769565* 0.0164 FIRE: 14 15:54:43 -2947.774478* 0.0165 FIRE: 15 15:54:43 -2947.779174* 0.0195 FIRE: 16 15:54:43 -2947.783735* 0.0252 FIRE: 17 15:54:43 -2947.787472* 0.0505 FIRE: 18 15:54:43 -2947.788611* 0.1308 FIRE: 19 15:54:43 -2947.791195* 0.0160 FIRE: 20 15:54:43 -2947.790299* 0.1048 FIRE: 21 15:54:43 -2947.790954* 0.0813 FIRE: 22 15:54:43 -2947.791756* 0.0397 FIRE: 23 15:54:43 -2947.792125* 0.0150 FIRE: 24 15:54:43 -2947.791998* 0.0515 FIRE: 25 15:54:43 -2947.792046* 0.0487 FIRE: 26 15:54:43 -2947.792134* 0.0432 FIRE: 27 15:54:43 -2947.792246* 0.0354 FIRE: 28 15:54:43 -2947.792366* 0.0257 FIRE: 29 15:54:43 -2947.792475* 0.0148 FIRE: 30 15:54:43 -2947.792565* 0.0143 FIRE: 31 15:54:43 -2947.792633* 0.0142 FIRE: 32 15:54:43 -2947.792696* 0.0163 FIRE: 33 15:54:43 -2947.792773* 0.0231 FIRE: 34 15:54:43 -2947.792887* 0.0262 FIRE: 35 15:54:43 -2947.793055* 0.0243 FIRE: 36 15:54:43 -2947.793276* 0.0169 FIRE: 37 15:54:43 -2947.793520* 0.0129 FIRE: 38 15:54:43 -2947.793751* 0.0125 FIRE: 39 15:54:43 -2947.793988* 0.0192 FIRE: 40 15:54:43 -2947.794296* 0.0188 FIRE: 41 15:54:43 -2947.794676* 0.0108 FIRE: 42 15:54:43 -2947.795046* 0.0114 FIRE: 43 15:54:43 -2947.795431* 0.0189 FIRE: 44 15:54:43 -2947.795912* 0.0086 FIRE: 45 15:54:43 -2947.796356* 0.0147 FIRE: 46 15:54:43 -2947.796846* 0.0112 FIRE: 47 15:54:43 -2947.797295* 0.0165 FIRE: 48 15:54:43 -2947.797746* 0.0072 FIRE: 49 15:54:43 -2947.798032* 0.0256 FIRE: 50 15:54:43 -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: 196 Function evaluations: 421 Current VFE: -1.6712737602306333 Energy of Supercell: -2950.445982353712 Unrelaxed Cell Volume: 8026.902866646337 Current Relaxed Cell Volume: 8137.231463378932 Current Relaxation Volume: -110.32859673259463 Current Cell: [[2.01136880e+01 0.00000000e+00 0.00000000e+00] [8.93312392e-05 2.01137860e+01 0.00000000e+00] [6.92059234e-05 5.29544434e-06 2.01136614e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:47 -2947.816314* 0.0136 FIRE: 1 15:54:47 -2947.816516* 0.0111 FIRE: 2 15:54:47 -2947.816852* 0.0076 FIRE: 3 15:54:47 -2947.817253* 0.0111 FIRE: 4 15:54:47 -2947.817697* 0.0121 FIRE: 5 15:54:47 -2947.818174* 0.0066 FIRE: 6 15:54:47 -2947.818664* 0.0054 FIRE: 7 15:54:47 -2947.819158* 0.0074 FIRE: 8 15:54:47 -2947.819706* 0.0073 FIRE: 9 15:54:47 -2947.820286* 0.0087 FIRE: 10 15:54:47 -2947.820902* 0.0092 FIRE: 11 15:54:47 -2947.821588* 0.0085 FIRE: 12 15:54:47 -2947.822307* 0.0074 FIRE: 13 15:54:47 -2947.823056* 0.0071 FIRE: 14 15:54:47 -2947.823809* 0.0061 FIRE: 15 15:54:47 -2947.824518* 0.0101 FIRE: 16 15:54:47 -2947.825176* 0.0174 FIRE: 17 15:54:47 -2947.825668* 0.0321 FIRE: 18 15:54:47 -2947.825833* 0.0084 FIRE: 19 15:54:47 -2947.825847* 0.0208 FIRE: 20 15:54:47 -2947.825872* 0.0170 FIRE: 21 15:54:47 -2947.825908* 0.0102 FIRE: 22 15:54:47 -2947.825938* 0.0060 FIRE: 23 15:54:47 -2947.825955* 0.0065 FIRE: 24 15:54:47 -2947.825968* 0.0119 FIRE: 25 15:54:47 -2947.825992* 0.0136 FIRE: 26 15:54:47 -2947.826030* 0.0117 FIRE: 27 15:54:47 -2947.826079* 0.0059 FIRE: 28 15:54:47 -2947.826125* 0.0049 FIRE: 29 15:54:47 -2947.826161* 0.0093 FIRE: 30 15:54:47 -2947.826211* 0.0104 FIRE: 31 15:54:47 -2947.826279* 0.0043 FIRE: 32 15:54:47 -2947.826338* 0.0063 FIRE: 33 15:54:47 -2947.826398* 0.0094 FIRE: 34 15:54:47 -2947.826479* 0.0035 FIRE: 35 15:54:47 -2947.826544* 0.0092 FIRE: 36 15:54:47 -2947.826633* 0.0024 FIRE: 37 15:54:47 -2947.826697* 0.0112 FIRE: 38 15:54:47 -2947.826787* 0.0030 FIRE: 39 15:54:47 -2947.826857* 0.0057 FIRE: 40 15:54:47 -2947.826900* 0.0140 FIRE: 41 15:54:47 -2947.826928* 0.0045 FIRE: 42 15:54:47 -2947.826929* 0.0080 FIRE: 43 15:54:47 -2947.826932* 0.0067 FIRE: 44 15:54:47 -2947.826937* 0.0044 FIRE: 45 15:54:47 -2947.826941* 0.0014 FIRE: 46 15:54:47 -2947.826943* 0.0017 FIRE: 47 15:54:47 -2947.826944* 0.0039 FIRE: 48 15:54:47 -2947.826947* 0.0049 FIRE: 49 15:54:47 -2947.826951* 0.0046 FIRE: 50 15:54:47 -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: 198 Function evaluations: 419 Current VFE: -1.6844001520489655 Energy of Supercell: -2950.445982353712 Unrelaxed Cell Volume: 8026.902866646337 Current Relaxed Cell Volume: 8142.802614613358 Current Relaxation Volume: -115.89974796702063 Current Cell: [[2.01182569e+01 0.00000000e+00 0.00000000e+00] [9.16164713e-05 2.01184912e+01 0.00000000e+00] [7.05125582e-05 5.35724516e-06 2.01181550e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:52 -2947.829441* 0.0045 FIRE: 1 15:54:52 -2947.829468* 0.0038 FIRE: 2 15:54:52 -2947.829516* 0.0031 FIRE: 3 15:54:52 -2947.829574* 0.0029 FIRE: 4 15:54:52 -2947.829637* 0.0029 FIRE: 5 15:54:52 -2947.829704* 0.0026 FIRE: 6 15:54:52 -2947.829772* 0.0024 FIRE: 7 15:54:52 -2947.829842* 0.0027 FIRE: 8 15:54:52 -2947.829918* 0.0029 FIRE: 9 15:54:52 -2947.829999* 0.0031 FIRE: 10 15:54:52 -2947.830087* 0.0032 FIRE: 11 15:54:52 -2947.830183* 0.0029 FIRE: 12 15:54:52 -2947.830285* 0.0027 FIRE: 13 15:54:52 -2947.830391* 0.0025 FIRE: 14 15:54:52 -2947.830499* 0.0024 FIRE: 15 15:54:52 -2947.830606* 0.0029 FIRE: 16 15:54:52 -2947.830716* 0.0037 FIRE: 17 15:54:52 -2947.830817* 0.0088 FIRE: 18 15:54:52 -2947.830866* 0.0224 FIRE: 19 15:54:52 -2947.830937* 0.0026 FIRE: 20 15:54:52 -2947.830906* 0.0184 FIRE: 21 15:54:52 -2947.830925* 0.0143 FIRE: 22 15:54:52 -2947.830948* 0.0070 FIRE: 23 15:54:52 -2947.830958* 0.0023 FIRE: 24 15:54:52 -2947.830959* 0.0023 FIRE: 25 15:54:52 -2947.830959* 0.0023 FIRE: 26 15:54:52 -2947.830960* 0.0023 FIRE: 27 15:54:52 -2947.830962* 0.0023 FIRE: 28 15:54:52 -2947.830963* 0.0023 FIRE: 29 15:54:52 -2947.830965* 0.0023 FIRE: 30 15:54:52 -2947.830967* 0.0023 FIRE: 31 15:54:52 -2947.830969* 0.0023 FIRE: 32 15:54:52 -2947.830972* 0.0023 FIRE: 33 15:54:52 -2947.830976* 0.0022 FIRE: 34 15:54:52 -2947.830981* 0.0022 FIRE: 35 15:54:52 -2947.830987* 0.0022 FIRE: 36 15:54:52 -2947.830994* 0.0022 FIRE: 37 15:54:52 -2947.831002* 0.0022 FIRE: 38 15:54:52 -2947.831013* 0.0022 FIRE: 39 15:54:52 -2947.831025* 0.0022 FIRE: 40 15:54:52 -2947.831041* 0.0022 FIRE: 41 15:54:52 -2947.831060* 0.0022 FIRE: 42 15:54:52 -2947.831083* 0.0023 FIRE: 43 15:54:52 -2947.831111* 0.0023 FIRE: 44 15:54:52 -2947.831147* 0.0024 FIRE: 45 15:54:52 -2947.831193* 0.0024 FIRE: 46 15:54:52 -2947.831251* 0.0026 FIRE: 47 15:54:52 -2947.831326* 0.0028 FIRE: 48 15:54:52 -2947.831427* 0.0030 FIRE: 49 15:54:52 -2947.831565* 0.0033 FIRE: 50 15:54:52 -2947.831757* 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: -1.687106 Iterations: 345 Function evaluations: 663 Current VFE: -1.6871058455844832 Energy of Supercell: -2950.445982353712 Unrelaxed Cell Volume: 8026.902866646337 Current Relaxed Cell Volume: 8144.909933840541 Current Relaxation Volume: -118.00706719420396 Current Cell: [[ 2.01203173e+01 0.00000000e+00 0.00000000e+00] [ 2.09319178e-03 2.01204832e+01 0.00000000e+00] [ 3.88831929e-04 -2.00445507e-05 2.01193087e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:59 -2947.832147* 0.0039 FIRE: 1 15:54:59 -2947.832157* 0.0039 FIRE: 2 15:54:59 -2947.832176* 0.0039 FIRE: 3 15:54:59 -2947.832202* 0.0040 FIRE: 4 15:54:59 -2947.832235* 0.0040 FIRE: 5 15:54:59 -2947.832274* 0.0040 FIRE: 6 15:54:59 -2947.832320* 0.0041 FIRE: 7 15:54:59 -2947.832373* 0.0041 FIRE: 8 15:54:59 -2947.832440* 0.0042 FIRE: 9 15:54:59 -2947.832524* 0.0042 FIRE: 10 15:54:59 -2947.832633* 0.0044 FIRE: 11 15:54:59 -2947.832773* 0.0046 FIRE: 12 15:54:59 -2947.832956* 0.0048 FIRE: 13 15:54:59 -2947.833197* 0.0052 FIRE: 14 15:54:59 -2947.833522* 0.0057 FIRE: 15 15:54:59 -2947.833965* 0.0062 FIRE: 16 15:54:59 -2947.834582* 0.0068 FIRE: 17 15:54:59 -2947.835463* 0.0077 FIRE: 18 15:54:59 -2947.836748* 0.0088 FIRE: 19 15:54:59 -2947.838648* 0.0158 FIRE: 20 15:54:59 -2947.840867* 0.0764 FIRE: 21 15:54:59 -2947.828716* 0.3658 FIRE: 22 15:54:59 -2947.840058* 0.2179 FIRE: 23 15:54:59 -2947.844029* 0.1319 FIRE: 24 15:54:59 -2947.846409* 0.0126 FIRE: 25 15:54:59 -2947.846427* 0.0126 FIRE: 26 15:54:59 -2947.846463* 0.0126 FIRE: 27 15:54:59 -2947.846516* 0.0126 FIRE: 28 15:54:59 -2947.846585* 0.0127 FIRE: 29 15:54:59 -2947.846671* 0.0127 FIRE: 30 15:54:59 -2947.846773* 0.0128 FIRE: 31 15:54:59 -2947.846893* 0.0128 FIRE: 32 15:54:59 -2947.847047* 0.0129 FIRE: 33 15:54:59 -2947.847243* 0.0130 FIRE: 34 15:54:59 -2947.847492* 0.0131 FIRE: 35 15:54:59 -2947.847806* 0.0132 FIRE: 36 15:54:59 -2947.848200* 0.0133 FIRE: 37 15:54:59 -2947.848698* 0.0135 FIRE: 38 15:54:59 -2947.849327* 0.0136 FIRE: 39 15:54:59 -2947.850121* 0.0137 FIRE: 40 15:54:59 -2947.851126* 0.0138 FIRE: 41 15:54:59 -2947.852403* 0.0139 FIRE: 42 15:54:59 -2947.854032* 0.0140 FIRE: 43 15:54:59 -2947.856122* 0.0141 FIRE: 44 15:54:59 -2947.858818* 0.0143 FIRE: 45 15:54:59 -2947.862316* 0.0143 FIRE: 46 15:54:59 -2947.866874* 0.0142 FIRE: 47 15:54:59 -2947.872832* 0.0147 FIRE: 48 15:54:59 -2947.880613* 0.0150 FIRE: 49 15:54:59 -2947.890681* 0.0147 FIRE: 50 15:54:59 -2947.903429* 0.0188 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.765050 Iterations: 586 Function evaluations: 1017 Current VFE: -1.765049795078994 Energy of Supercell: -2950.445982353712 Unrelaxed Cell Volume: 8026.902866646337 Current Relaxed Cell Volume: 8147.631952112135 Current Relaxation Volume: -120.72908546579765 Current Cell: [[ 2.01471548e+01 0.00000000e+00 0.00000000e+00] [ 1.91324512e-02 2.01234316e+01 0.00000000e+00] [ 1.33767569e-02 -3.33438047e-04 2.00962783e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:09 -2947.910090* 0.0546 FIRE: 1 15:55:09 -2947.910777* 0.0378 FIRE: 2 15:55:09 -2947.911899* 0.0196 FIRE: 3 15:55:09 -2947.913268* 0.0254 FIRE: 4 15:55:09 -2947.914920* 0.0248 FIRE: 5 15:55:09 -2947.916902* 0.0189 FIRE: 6 15:55:09 -2947.919122* 0.0196 FIRE: 7 15:55:09 -2947.921535* 0.0200 FIRE: 8 15:55:09 -2947.924499* 0.0199 FIRE: 9 15:55:09 -2947.928047* 0.0189 FIRE: 10 15:55:09 -2947.932169* 0.0177 FIRE: 11 15:55:09 -2947.937090* 0.0176 FIRE: 12 15:55:09 -2947.942803* 0.0200 FIRE: 13 15:55:09 -2947.949565* 0.0149 FIRE: 14 15:55:09 -2947.957284* 0.0187 FIRE: 15 15:55:09 -2947.965746* 0.0275 FIRE: 16 15:55:09 -2947.974372* 0.0419 FIRE: 17 15:55:09 -2947.981665* 0.0849 FIRE: 18 15:55:09 -2947.983598* 0.1928 FIRE: 19 15:55:09 -2947.988737* 0.0251 FIRE: 20 15:55:09 -2947.985875* 0.1670 FIRE: 21 15:55:09 -2947.987282* 0.1308 FIRE: 22 15:55:09 -2947.988959* 0.0664 FIRE: 23 15:55:09 -2947.989597* 0.0175 FIRE: 24 15:55:09 -2947.989611* 0.0167 FIRE: 25 15:55:09 -2947.989640* 0.0152 FIRE: 26 15:55:09 -2947.989681* 0.0130 FIRE: 27 15:55:09 -2947.989733* 0.0103 FIRE: 28 15:55:09 -2947.989795* 0.0103 FIRE: 29 15:55:09 -2947.989865* 0.0102 FIRE: 30 15:55:09 -2947.989944* 0.0102 FIRE: 31 15:55:09 -2947.990042* 0.0101 FIRE: 32 15:55:09 -2947.990164* 0.0101 FIRE: 33 15:55:09 -2947.990316* 0.0100 FIRE: 34 15:55:09 -2947.990505* 0.0099 FIRE: 35 15:55:09 -2947.990738* 0.0097 FIRE: 36 15:55:09 -2947.991018* 0.0096 FIRE: 37 15:55:09 -2947.991350* 0.0094 FIRE: 38 15:55:09 -2947.991744* 0.0091 FIRE: 39 15:55:09 -2947.992215* 0.0088 FIRE: 40 15:55:09 -2947.992770* 0.0085 FIRE: 41 15:55:09 -2947.993415* 0.0082 FIRE: 42 15:55:09 -2947.994167* 0.0082 FIRE: 43 15:55:09 -2947.995044* 0.0083 FIRE: 44 15:55:09 -2947.996057* 0.0084 FIRE: 45 15:55:09 -2947.997243* 0.0085 FIRE: 46 15:55:09 -2947.998625* 0.0086 FIRE: 47 15:55:09 -2948.000261* 0.0087 FIRE: 48 15:55:09 -2948.002208* 0.0090 FIRE: 49 15:55:10 -2948.004561* 0.0097 FIRE: 50 15:55:10 -2948.007453* 0.0129 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -1.910145922639913 Energy of Supercell: -2950.445982353712 Unrelaxed Cell Volume: 8026.902866646337 Current Relaxed Cell Volume: 8149.005705730308 Current Relaxation Volume: -122.10283908397105 Current Cell: [[2.02435534e+01 0.00000000e+00 0.00000000e+00] [5.18950932e-02 2.01236255e+01 0.00000000e+00] [3.01603921e-02 5.22654024e-03 2.00037606e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:22 -2948.055187* 0.1548 FIRE: 1 15:55:22 -2948.060328* 0.1075 FIRE: 2 15:55:22 -2948.068105* 0.0640 FIRE: 3 15:55:22 -2948.076384* 0.0712 FIRE: 4 15:55:22 -2948.085194* 0.0729 FIRE: 5 15:55:22 -2948.094974* 0.0575 FIRE: 6 15:55:22 -2948.105027* 0.0425 FIRE: 7 15:55:22 -2948.114904* 0.0453 FIRE: 8 15:55:22 -2948.126144* 0.0439 FIRE: 9 15:55:22 -2948.138228* 0.0272 FIRE: 10 15:55:22 -2948.149943* 0.0507 FIRE: 11 15:55:22 -2948.162214* 0.0314 FIRE: 12 15:55:22 -2948.174196* 0.0575 FIRE: 13 15:55:22 -2948.187466* 0.0291 FIRE: 14 15:55:22 -2948.201562* 0.0675 FIRE: 15 15:55:22 -2948.217144* 0.0516 FIRE: 16 15:55:22 -2948.234751* 0.0355 FIRE: 17 15:55:22 -2948.255153* 0.0643 FIRE: 18 15:55:22 -2948.278754* 0.1409 FIRE: 19 15:55:22 -2948.296111* 0.3901 FIRE: 20 15:55:22 -2948.318371* 0.0334 FIRE: 21 15:55:22 -2948.307796* 0.3392 FIRE: 22 15:55:22 -2948.315289* 0.2526 FIRE: 23 15:55:22 -2948.323715* 0.1020 FIRE: 24 15:55:22 -2948.326307* 0.0768 FIRE: 25 15:55:22 -2948.326516* 0.0723 FIRE: 26 15:55:22 -2948.326914* 0.0634 FIRE: 27 15:55:22 -2948.327463* 0.0510 FIRE: 28 15:55:22 -2948.328122* 0.0360 FIRE: 29 15:55:22 -2948.328857* 0.0334 FIRE: 30 15:55:22 -2948.329656* 0.0334 FIRE: 31 15:55:22 -2948.330527* 0.0335 FIRE: 32 15:55:22 -2948.331606* 0.0337 FIRE: 33 15:55:22 -2948.332984* 0.0400 FIRE: 34 15:55:22 -2948.334764* 0.0402 FIRE: 35 15:55:22 -2948.337032* 0.0339 FIRE: 36 15:55:22 -2948.339831* 0.0342 FIRE: 37 15:55:22 -2948.343199* 0.0346 FIRE: 38 15:55:22 -2948.347277* 0.0351 FIRE: 39 15:55:22 -2948.352357* 0.0358 FIRE: 40 15:55:22 -2948.358720* 0.0367 FIRE: 41 15:55:22 -2948.366541* 0.0378 FIRE: 42 15:55:22 -2948.376245* 0.0391 FIRE: 43 15:55:22 -2948.388618* 0.0406 FIRE: 44 15:55:22 -2948.404369* 0.0424 FIRE: 45 15:55:22 -2948.424863* 0.0448 FIRE: 46 15:55:22 -2948.452080* 0.0479 FIRE: 47 15:55:22 -2948.488968* 0.0524 FIRE: 48 15:55:22 -2948.540259* 0.0586 FIRE: 49 15:55:22 -2948.613621* 0.0662 FIRE: 50 15:55:22 -2948.720928* 0.0765 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -7.601561085056801 Energy of Supercell: -2950.445982353712 Unrelaxed Cell Volume: 8026.902866646337 Current Relaxed Cell Volume: 8177.822017285643 Current Relaxation Volume: -150.91915063930537 Current Cell: [[ 2.29976474e+01 0.00000000e+00 0.00000000e+00] [-1.69565561e-02 1.89685569e+01 0.00000000e+00] [ 5.67202125e-04 -1.92140820e-02 1.87464894e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:34 -2953.746597* 3.4503 FIRE: 1 15:55:34 -2956.506172* 2.0200 FIRE: 2 15:55:34 -2959.038621* 1.4830 FIRE: 3 15:55:34 -2961.157141* 1.5585 FIRE: 4 15:55:34 -2963.035837* 1.4880 FIRE: 5 15:55:34 -2964.767871* 1.2933 FIRE: 6 15:55:34 -2966.390416* 1.0186 FIRE: 7 15:55:34 -2967.915588* 0.7968 FIRE: 8 15:55:34 -2969.352212* 0.7028 FIRE: 9 15:55:34 -2970.707072* 0.6519 FIRE: 10 15:55:34 -2971.985614* 0.6273 FIRE: 11 15:55:34 -2973.191194* 0.5949 FIRE: 12 15:55:34 -2974.325307* 0.5592 FIRE: 13 15:55:34 -2975.388836* 0.5372 FIRE: 14 15:55:34 -2976.383313* 0.5236 FIRE: 15 15:55:34 -2977.311295* 0.5134 FIRE: 16 15:55:34 -2978.175569* 0.4977 FIRE: 17 15:55:34 -2978.978571* 0.4761 FIRE: 18 15:55:34 -2979.722114* 0.4485 FIRE: 19 15:55:34 -2980.407434* 0.4181 FIRE: 20 15:55:34 -2981.035542* 0.3862 FIRE: 21 15:55:34 -2981.607503* 0.3487 FIRE: 22 15:55:34 -2982.124444* 0.3064 FIRE: 23 15:55:34 -2982.587485* 0.2637 FIRE: 24 15:55:34 -2982.998086* 0.2208 FIRE: 25 15:55:34 -2983.358583* 0.1902 FIRE: 26 15:55:34 -2983.672291* 0.1742 FIRE: 27 15:55:34 -2983.943113* 0.1625 FIRE: 28 15:55:34 -2984.175163* 0.1401 FIRE: 29 15:55:34 -2984.372303* 0.1496 FIRE: 30 15:55:34 -2984.537605* 0.1462 FIRE: 31 15:55:34 -2984.673181* 0.1303 FIRE: 32 15:55:34 -2984.779526* 0.1207 FIRE: 33 15:55:34 -2984.856946* 0.1333 FIRE: 34 15:55:34 -2984.905648* 0.1336 FIRE: 35 15:55:34 -2984.925929* 0.1192 FIRE: 36 15:55:34 -2985.088187* 0.0806 FIRE: 37 15:55:34 -2985.175684* 0.0609 FIRE: 38 15:55:34 -2985.207121* 0.0574 FIRE: 39 15:55:34 -2985.225407* 0.0385 FIRE: 40 15:55:34 -2985.240987* 0.0441 FIRE: 41 15:55:34 -2985.254832* 0.0312 FIRE: 42 15:55:34 -2985.263700* 0.0361 FIRE: 43 15:55:34 -2985.273703* 0.0474 FIRE: 44 15:55:34 -2985.287778* 0.0336 FIRE: 45 15:55:34 -2985.298809* 0.0277 FIRE: 46 15:55:34 -2985.306249* 0.0229 FIRE: 47 15:55:34 -2985.307710* 0.0342 FIRE: 48 15:55:34 -2985.309488* 0.0202 FIRE: 49 15:55:34 -2985.311465* 0.0195 FIRE: 50 15:55:34 -2985.312672* 0.0344 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -64.912604 Iterations: 611 Function evaluations: 1057 Current VFE: -64.91260416918976 Energy of Supercell: -2950.445982353712 Unrelaxed Cell Volume: 8026.902866646337 Current Relaxed Cell Volume: 7755.418430706924 Current Relaxation Volume: 271.48443593941374 Current Cell: [[2.50618367e+01 0.00000000e+00 0.00000000e+00] [3.19198285e-03 1.75889763e+01 0.00000000e+00] [4.23308333e-04 9.90335870e-04 1.75934809e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:45 -3011.057645* 0.7705 FIRE: 1 15:55:45 -3011.123183* 0.6717 FIRE: 2 15:55:45 -3011.229969* 0.5232 FIRE: 3 15:55:45 -3011.349356* 0.4238 FIRE: 4 15:55:45 -3011.465338* 0.3381 FIRE: 5 15:55:45 -3011.573446* 0.2769 FIRE: 6 15:55:45 -3011.671202* 0.2467 FIRE: 7 15:55:45 -3011.754594* 0.2478 FIRE: 8 15:55:45 -3011.828398* 0.2013 FIRE: 9 15:55:45 -3011.890987* 0.1881 FIRE: 10 15:55:45 -3011.943721* 0.1955 FIRE: 11 15:55:45 -3011.987160* 0.1523 FIRE: 12 15:55:45 -3012.022511* 0.1518 FIRE: 13 15:55:45 -3012.049883* 0.0978 FIRE: 14 15:55:45 -3012.059910* 0.1546 FIRE: 15 15:55:45 -3012.065321* 0.1454 FIRE: 16 15:55:45 -3012.074669* 0.1281 FIRE: 17 15:55:45 -3012.085676* 0.1049 FIRE: 18 15:55:45 -3012.096254* 0.0786 FIRE: 19 15:55:45 -3012.105263* 0.0522 FIRE: 20 15:55:45 -3012.112565* 0.0570 FIRE: 21 15:55:45 -3012.118452* 0.0578 FIRE: 22 15:55:45 -3012.123627* 0.0580 FIRE: 23 15:55:45 -3012.128085* 0.0557 FIRE: 24 15:55:45 -3012.132203* 0.0523 FIRE: 25 15:55:45 -3012.136098* 0.0316 FIRE: 26 15:55:45 -3012.138716* 0.0271 FIRE: 27 15:55:45 -3012.139069* 0.0369 FIRE: 28 15:55:45 -3012.139516* 0.0338 FIRE: 29 15:55:45 -3012.140313* 0.0293 FIRE: 30 15:55:45 -3012.141311* 0.0253 FIRE: 31 15:55:45 -3012.142368* 0.0220 FIRE: 32 15:55:45 -3012.143404* 0.0223 FIRE: 33 15:55:45 -3012.144400* 0.0228 FIRE: 34 15:55:45 -3012.145354* 0.0207 FIRE: 35 15:55:45 -3012.146328* 0.0146 FIRE: 36 15:55:45 -3012.147230* 0.0130 FIRE: 37 15:55:45 -3012.147982* 0.0152 FIRE: 38 15:55:45 -3012.148582* 0.0167 FIRE: 39 15:55:45 -3012.148992* 0.0075 FIRE: 40 15:55:45 -3012.149131* 0.0138 FIRE: 41 15:55:45 -3012.149174* 0.0130 FIRE: 42 15:55:45 -3012.149254* 0.0115 FIRE: 43 15:55:45 -3012.149361* 0.0095 FIRE: 44 15:55:45 -3012.149484* 0.0074 FIRE: 45 15:55:45 -3012.149615* 0.0057 FIRE: 46 15:55:45 -3012.149751* 0.0057 FIRE: 47 15:55:45 -3012.149890* 0.0058 FIRE: 48 15:55:45 -3012.150043* 0.0052 FIRE: 49 15:55:45 -3012.150207* 0.0041 FIRE: 50 15:55:45 -3012.150368* 0.0039 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -66.059871 Iterations: 371 Function evaluations: 681 Current VFE: -66.05987053450372 Energy of Supercell: -2950.445982353712 Unrelaxed Cell Volume: 8026.902866646337 Current Relaxed Cell Volume: 7729.501503922236 Current Relaxation Volume: 297.4013627241011 Current Cell: [[2.49196511e+01 0.00000000e+00 0.00000000e+00] [2.00876511e-04 1.76118343e+01 0.00000000e+00] [4.68412254e-04 1.98768509e-03 1.76118483e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:52 -3012.204911* 0.0221 FIRE: 1 15:55:52 -3012.205026* 0.0198 FIRE: 2 15:55:52 -3012.205228* 0.0153 FIRE: 3 15:55:52 -3012.205473* 0.0095 FIRE: 4 15:55:52 -3012.205720* 0.0085 FIRE: 5 15:55:52 -3012.205951* 0.0084 FIRE: 6 15:55:52 -3012.206164* 0.0080 FIRE: 7 15:55:52 -3012.206369* 0.0087 FIRE: 8 15:55:52 -3012.206591* 0.0081 FIRE: 9 15:55:52 -3012.206823* 0.0065 FIRE: 10 15:55:52 -3012.207058* 0.0062 FIRE: 11 15:55:52 -3012.207289* 0.0081 FIRE: 12 15:55:52 -3012.207504* 0.0074 FIRE: 13 15:55:52 -3012.207695* 0.0047 FIRE: 14 15:55:52 -3012.207857* 0.0039 FIRE: 15 15:55:52 -3012.207956* 0.0043 FIRE: 16 15:55:52 -3012.207962* 0.0036 FIRE: 17 15:55:52 -3012.207974* 0.0031 FIRE: 18 15:55:52 -3012.207992* 0.0023 FIRE: 19 15:55:52 -3012.208012* 0.0019 FIRE: 20 15:55:52 -3012.208028* 0.0016 FIRE: 21 15:55:52 -3012.208041* 0.0013 FIRE: 22 15:55:52 -3012.208052* 0.0011 FIRE: 23 15:55:52 -3012.208062* 0.0014 FIRE: 24 15:55:52 -3012.208070* 0.0017 FIRE: 25 15:55:52 -3012.208077* 0.0017 FIRE: 26 15:55:52 -3012.208082* 0.0013 FIRE: 27 15:55:52 -3012.208084* 0.0013 FIRE: 28 15:55:52 -3012.208085* 0.0012 FIRE: 29 15:55:52 -3012.208086* 0.0010 Relaxation Completed. Steps: 29 Cell Size Relaxation... Optimization terminated successfully. Current function value: -66.063141 Iterations: 635 Function evaluations: 1068 Current VFE: -66.06314128425765 Energy of Supercell: -2950.445982353712 Unrelaxed Cell Volume: 8026.902866646337 Current Relaxed Cell Volume: 7729.245717402669 Current Relaxation Volume: 297.65714924366875 Current Cell: [[ 2.49129188e+01 0.00000000e+00 0.00000000e+00] [-5.97368291e-07 1.76139304e+01 0.00000000e+00] [ 2.59435801e-06 5.24891926e-05 1.76139284e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:02 -3012.208182* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -66.063141 Iterations: 120 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:05 -3012.208182* 0.0009 FIRE: 1 15:56:05 -3012.208183* 0.0008 FIRE: 2 15:56:05 -3012.208184* 0.0007 FIRE: 3 15:56:05 -3012.208185* 0.0006 FIRE: 4 15:56:05 -3012.208187* 0.0005 FIRE: 5 15:56:05 -3012.208188* 0.0005 FIRE: 6 15:56:05 -3012.208189* 0.0004 FIRE: 7 15:56:05 -3012.208190* 0.0005 FIRE: 8 15:56:05 -3012.208190* 0.0005 FIRE: 9 15:56:05 -3012.208191* 0.0005 FIRE: 10 15:56:05 -3012.208191* 0.0004 FIRE: 11 15:56:05 -3012.208191* 0.0003 FIRE: 12 15:56:05 -3012.208191* 0.0003 FIRE: 13 15:56:05 -3012.208191* 0.0003 FIRE: 14 15:56:05 -3012.208191* 0.0002 FIRE: 15 15:56:05 -3012.208191* 0.0002 FIRE: 16 15:56:05 -3012.208191* 0.0001 FIRE: 17 15:56:05 -3012.208192* 0.0001 FIRE: 18 15:56:05 -3012.208192* 0.0001 FIRE: 19 15:56:05 -3012.208192* 0.0001 FIRE: 20 15:56:05 -3012.208192* 0.0001 Optimization terminated successfully. Current function value: -66.063151 Iterations: 193 Function evaluations: 457 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -66.06315098156756 Vacancy Formation Energy (unrelaxed): 0.8892029503758749 Unrelaxed Cell Volume: 8026.902866646337 Relaxed Cell Volume: 7729.245717402669 Relaxation Volume: 297.65714924366875 Relaxed Cell Vector: [24.912839255720627, -6.047503157919935e-07, 17.613961982617198, 2.677215329450463e-06, 5.176070722742013e-05, 17.613962142151678] Unrelaxed Cell Vector: [20.0223939716816, 0.0, 20.0223939716816, 0.0, 0.0, 20.0223939716816] Relaxed Cell: [[ 2.49128393e+01 0.00000000e+00 0.00000000e+00] [-6.04750316e-07 1.76139620e+01 0.00000000e+00] [ 2.67721533e-06 5.17607072e-05 1.76139621e+01]] Unrelaxed Cell: [[20.02239397 0. 0. ] [ 0. 20.02239397 0. ] [ 0. 0. 20.02239397]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8892029503829235, 0.8892029503824688, 0.8892029503758749] Formation Energy By Size: [-22.87487206840001, -40.902606646458935, -66.06315098156756] Relaxation Volume By Size: [113.93327402409568, 190.62257465858602, 297.65714924366875] [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: [0.88920295 0.88920295] Fitting Results: (array([8.89202950e-01, 1.34864041e-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: [-22.87487207 -40.90260665] Fitting Results: (array([ -65.66597832, 5348.8882814 ]), 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: [113.93327402 190.62257466] Fitting Results: (array([ 295.96502059, -22753.96832012]), 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: [0.88920295 0.88920295] Fitting Results: (array([8.89202950e-01, 3.84660246e-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 -66.06315098] Fitting Results: (array([ -108.8558878 , 14677.90872992]), 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: [190.62257466 297.65714924] Fitting Results: (array([ 479.70020523, -62440.76820362]), 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: [0.88920295 0.88920295 0.88920295] Fitting Results: (array([8.89202950e-01, 1.21231154e-09]), array([1.14531569e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-22.87487207 -40.90260665 -66.06315098] Fitting Results: (array([ -85.02790987, 8056.76700417]), array([72.35171541]), 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: [113.93327402 190.62257466 297.65714924] Fitting Results: (array([ 378.33305771, -34273.61730925]), array([1309.38965368]), 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: [0.88920295 0.88920295 0.88920295] Fitting Results: (array([ 8.89202950e-01, 2.37535833e-08, -9.60937542e-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: [-22.87487207 -40.90260665 -66.06315098] Fitting Results: (array([-1.54135632e+02, 6.47120256e+04, -2.41522154e+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: [113.93327402 190.62257466 297.65714924] Fitting Results: (array([ 6.72325802e+02, -2.75292053e+05, 1.02746493e+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: [0.88920295 0.88920295 0.88920295] Fitting Results: (array([ 8.89202950e-01, 1.29276498e-08, -2.25268397e-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: [-22.87487207 -40.90260665 -66.06315098] Fitting Results: (array([-1.41711013e+02, 3.75021118e+04, -5.66189852e+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: [113.93327402 190.62257466 297.65714924] Fitting Results: (array([ 6.19469949e+02, -1.59537734e+05, 2.40864124e+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: [0.88920295 0.88920295 0.88920295] Fitting Results: (array([ 8.89202950e-01, 9.35454396e-09, -7.29998340e-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: [-22.87487207 -40.90260665 -66.06315098] Fitting Results: (array([-1.33620744e+02, 2.85214634e+04, -1.83477868e+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: [113.93327402 190.62257466 297.65714924] Fitting Results: (array([ 5.85052949e+02, -1.21332952e+05, 7.80537406e+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: [[0.8892029503818444, 0.8892029503646603], [0.8892029503741407], [0.8892029503466448], [0.889202950351588], [0.8892029503548073]] Formation Energy Fits By Size: [[-65.6659783196168, -108.8558878034846], [-85.02790986718033], [-154.13563161721683], [-141.71101340113336], [-133.62074415891325]] Relaxation Volume Fits By Size: [[295.9650205850837, 479.7002052308961], [378.3330577146809], [672.3258020369892], [619.4699486822026], [585.052948720467]] [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" 0.8892029503646603 "source-unit" "eV" "source-std-uncert-value" 9.697309906203736e-06 } "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" 2.860341995954514 "source-unit" "angstrom" } "host-b" { "source-value" 2.860341995954514 "source-unit" "angstrom" } "host-c" { "source-value" 2.860341995954514 "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" 4.300941665238418 "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" 2.860341995954514 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.860341995954514 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.860341995954514 "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" -108.8558878034846 "source-unit" "eV" "source-std-uncert-value" 45.27974381373327 } "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" 2.860341995954514 "source-unit" "angstrom" } "host-b" { "source-value" 2.860341995954514 "source-unit" "angstrom" } "host-c" { "source-value" 2.860341995954514 "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" 4.300941665238418 "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" 2.860341995954514 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.860341995954514 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.860341995954514 "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" 479.7002052308961 "source-unit" "angstrom^3" "source-std-uncert-value" 192.62559684773706 } "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" 2.860341995954514 "source-unit" "angstrom" } "host-b" { "source-value" 2.860341995954514 "source-unit" "angstrom" } "host-c" { "source-value" 2.860341995954514 "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" ] } } ]