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: O sc Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004 [2.149376139044762] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[12.89625683 0. 0. ] [ 0. 12.89625683 0. ] [ 0. 0. 12.89625683]] Unrelaxed Cell Vector: [12.896256834268573, 0.0, 12.896256834268573, 0.0, 0.0, 12.896256834268573] Unrelaxed Cell Energy: -89.53102306698757 Energy of Unrelaxed Cell With Vacancy: -89.53102306698757 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:19 -89.445035* 0.0978 FIRE: 1 14:27:19 -89.446739* 0.0950 FIRE: 2 14:27:19 -89.449945* 0.0897 FIRE: 3 14:27:19 -89.454278* 0.0819 FIRE: 4 14:27:19 -89.459241* 0.0721 FIRE: 5 14:27:19 -89.464284* 0.0605 FIRE: 6 14:27:19 -89.468884* 0.0476 FIRE: 7 14:27:19 -89.472632* 0.0340 FIRE: 8 14:27:19 -89.475529* 0.0218 FIRE: 9 14:27:19 -89.477299* 0.0314 FIRE: 10 14:27:19 -89.478094* 0.0431 FIRE: 11 14:27:19 -89.478201* 0.0424 FIRE: 12 14:27:19 -89.478408* 0.0411 FIRE: 13 14:27:20 -89.478702* 0.0391 FIRE: 14 14:27:20 -89.479063* 0.0364 FIRE: 15 14:27:20 -89.479469* 0.0333 FIRE: 16 14:27:20 -89.479895* 0.0296 FIRE: 17 14:27:20 -89.480315* 0.0255 FIRE: 18 14:27:20 -89.480742* 0.0207 FIRE: 19 14:27:20 -89.481138* 0.0151 FIRE: 20 14:27:20 -89.481454* 0.0088 FIRE: 21 14:27:20 -89.481649* 0.0119 FIRE: 22 14:27:20 -89.481716* 0.0149 FIRE: 23 14:27:20 -89.481723* 0.0149 FIRE: 24 14:27:20 -89.481737* 0.0147 FIRE: 25 14:27:20 -89.481757* 0.0144 FIRE: 26 14:27:20 -89.481782* 0.0141 FIRE: 27 14:27:20 -89.481813* 0.0137 FIRE: 28 14:27:20 -89.481848* 0.0132 FIRE: 29 14:27:20 -89.481885* 0.0126 FIRE: 30 14:27:20 -89.481929* 0.0119 FIRE: 31 14:27:20 -89.481979* 0.0111 FIRE: 32 14:27:20 -89.482034* 0.0101 FIRE: 33 14:27:20 -89.482092* 0.0089 FIRE: 34 14:27:20 -89.482151* 0.0076 FIRE: 35 14:27:20 -89.482208* 0.0062 FIRE: 36 14:27:20 -89.482264* 0.0068 FIRE: 37 14:27:20 -89.482320* 0.0076 FIRE: 38 14:27:20 -89.482378* 0.0079 FIRE: 39 14:27:20 -89.482442* 0.0073 FIRE: 40 14:27:20 -89.482507* 0.0058 FIRE: 41 14:27:20 -89.482563* 0.0033 FIRE: 42 14:27:20 -89.482593* 0.0018 FIRE: 43 14:27:20 -89.482587* 0.0028 FIRE: 44 14:27:20 -89.482589* 0.0027 FIRE: 45 14:27:20 -89.482592* 0.0024 FIRE: 46 14:27:20 -89.482596* 0.0021 FIRE: 47 14:27:20 -89.482601* 0.0016 FIRE: 48 14:27:20 -89.482605* 0.0013 FIRE: 49 14:27:20 -89.482609* 0.0010 FIRE: 50 14:27:20 -89.482612* 0.0008 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.367604 Iterations: 180 Function evaluations: 386 Current VFE: -0.3676036053752796 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2139.4715857374626 Current Relaxation Volume: 5.3492558189013835 Current Cell: [[1.28855267e+01 0.00000000e+00 0.00000000e+00] [8.99810146e-05 1.28855267e+01 0.00000000e+00] [9.89453503e-05 1.22787739e-04 1.28855267e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:25 -89.484131* 0.0027 FIRE: 1 14:27:25 -89.484132* 0.0026 FIRE: 2 14:27:25 -89.484133* 0.0025 FIRE: 3 14:27:25 -89.484135* 0.0024 FIRE: 4 14:27:25 -89.484137* 0.0022 FIRE: 5 14:27:25 -89.484140* 0.0019 FIRE: 6 14:27:25 -89.484143* 0.0017 FIRE: 7 14:27:25 -89.484145* 0.0014 FIRE: 8 14:27:25 -89.484148* 0.0012 FIRE: 9 14:27:25 -89.484151* 0.0013 FIRE: 10 14:27:25 -89.484154* 0.0014 FIRE: 11 14:27:25 -89.484157* 0.0014 FIRE: 12 14:27:25 -89.484160* 0.0011 FIRE: 13 14:27:25 -89.484162* 0.0007 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.367635 Iterations: 165 Function evaluations: 350 Current VFE: -0.3676345826711014 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2139.4090153759953 Current Relaxation Volume: 5.411826180368735 Current Cell: [[1.28854011e+01 0.00000000e+00 0.00000000e+00] [9.03199749e-05 1.28854010e+01 0.00000000e+00] [1.01288618e-04 1.25976567e-04 1.28854011e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:30 -89.484162* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Current VFE: -0.5756645070371746 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2072.8767693620457 Current Relaxation Volume: 71.94407219431832 Current Cell: [[13.02186401 0. 0. ] [ 3.1276422 12.60902218 0. ] [ 3.00481213 0.67484108 12.6246376 ]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:45 -89.690739* 0.1579 FIRE: 1 14:27:45 -89.693231* 0.1351 FIRE: 2 14:27:45 -89.697163* 0.0952 FIRE: 3 14:27:45 -89.700960* 0.0571 FIRE: 4 14:27:45 -89.703368* 0.0469 FIRE: 5 14:27:45 -89.704385* 0.0669 FIRE: 6 14:27:45 -89.704816* 0.0688 FIRE: 7 14:27:45 -89.704916* 0.0680 FIRE: 8 14:27:45 -89.705108* 0.0664 FIRE: 9 14:27:45 -89.705380* 0.0627 FIRE: 10 14:27:45 -89.705706* 0.0548 FIRE: 11 14:27:45 -89.706056* 0.0455 FIRE: 12 14:27:45 -89.706404* 0.0397 FIRE: 13 14:27:45 -89.706731* 0.0381 FIRE: 14 14:27:45 -89.707054* 0.0361 FIRE: 15 14:27:45 -89.707354* 0.0256 FIRE: 16 14:27:45 -89.707586* 0.0296 FIRE: 17 14:27:45 -89.707746* 0.0330 FIRE: 18 14:27:45 -89.707903* 0.0374 FIRE: 19 14:27:45 -89.708156* 0.0488 FIRE: 20 14:27:45 -89.708571* 0.0497 FIRE: 21 14:27:45 -89.709114* 0.0378 FIRE: 22 14:27:45 -89.709631* 0.0226 FIRE: 23 14:27:45 -89.709983* 0.0246 FIRE: 24 14:27:45 -89.710310* 0.0298 FIRE: 25 14:27:45 -89.710852* 0.0293 FIRE: 26 14:27:45 -89.711569* 0.0231 FIRE: 27 14:27:45 -89.712213* 0.0185 FIRE: 28 14:27:45 -89.712795* 0.0401 FIRE: 29 14:27:45 -89.713713* 0.0205 FIRE: 30 14:27:45 -89.714586* 0.0256 FIRE: 31 14:27:45 -89.715409* 0.0278 FIRE: 32 14:27:45 -89.716468* 0.0215 FIRE: 33 14:27:45 -89.717645* 0.0318 FIRE: 34 14:27:45 -89.720489* 0.0525 FIRE: 35 14:27:45 -89.729365* 0.1126 FIRE: 36 14:27:45 -89.726933* 0.4029 FIRE: 37 14:27:45 -89.745005* 0.0814 FIRE: 38 14:27:45 -89.738057* 0.2327 FIRE: 39 14:27:45 -89.742092* 0.2110 FIRE: 40 14:27:45 -89.748061* 0.1282 FIRE: 41 14:27:45 -89.750594* 0.0715 FIRE: 42 14:27:45 -89.750714* 0.0671 FIRE: 43 14:27:45 -89.750939* 0.0588 FIRE: 44 14:27:45 -89.751245* 0.0510 FIRE: 45 14:27:45 -89.751607* 0.0504 FIRE: 46 14:27:45 -89.752012* 0.0504 FIRE: 47 14:27:45 -89.752459* 0.0510 FIRE: 48 14:27:45 -89.752949* 0.0511 FIRE: 49 14:27:45 -89.753556* 0.0524 FIRE: 50 14:27:45 -89.754325* 0.0550 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.761951 Iterations: 385 Function evaluations: 711 Current VFE: -0.7619514201074082 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2032.7978444699447 Current Relaxation Volume: 112.02299708641931 Current Cell: [[12.9247313 0. 0. ] [ 3.01981098 12.55211103 0. ] [ 2.97551104 0.92383254 12.53013922]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:56 -89.878479* 0.1446 FIRE: 1 14:27:56 -89.880402* 0.1244 FIRE: 2 14:27:56 -89.883260* 0.0869 FIRE: 3 14:27:56 -89.885676* 0.0684 FIRE: 4 14:27:56 -89.886826* 0.0677 FIRE: 5 14:27:56 -89.887094* 0.0624 FIRE: 6 14:27:56 -89.887200* 0.0600 FIRE: 7 14:27:56 -89.887402* 0.0555 FIRE: 8 14:27:56 -89.887678* 0.0511 FIRE: 9 14:27:56 -89.888002* 0.0461 FIRE: 10 14:27:56 -89.888339* 0.0404 FIRE: 11 14:27:56 -89.888658* 0.0342 FIRE: 12 14:27:56 -89.888943* 0.0280 FIRE: 13 14:27:56 -89.889220* 0.0293 FIRE: 14 14:27:56 -89.889502* 0.0345 FIRE: 15 14:27:56 -89.889827* 0.0397 FIRE: 16 14:27:56 -89.890248* 0.0420 FIRE: 17 14:27:56 -89.890817* 0.0406 FIRE: 18 14:27:56 -89.891550* 0.0369 FIRE: 19 14:27:56 -89.892436* 0.0365 FIRE: 20 14:27:56 -89.893487* 0.0453 FIRE: 21 14:27:56 -89.894857* 0.0591 FIRE: 22 14:27:56 -89.896929* 0.0714 FIRE: 23 14:27:56 -89.900391* 0.0919 FIRE: 24 14:27:56 -89.906622* 0.1312 FIRE: 25 14:27:56 -89.919199* 0.1961 FIRE: 26 14:27:56 -89.947814* 0.3103 FIRE: 27 14:27:56 -90.015797* 0.4117 FIRE: 28 14:27:56 -90.122380* 0.2652 FIRE: 29 14:27:56 -90.174404* 0.5481 FIRE: 30 14:27:56 -90.239227* 0.4589 FIRE: 31 14:27:56 -90.276789* 0.4011 FIRE: 32 14:27:56 -90.327951* 0.3164 FIRE: 33 14:27:56 -90.366750* 0.3385 FIRE: 34 14:27:56 -90.381521* 0.3718 FIRE: 35 14:27:56 -90.385838* 0.3113 FIRE: 36 14:27:56 -90.392582* 0.2083 FIRE: 37 14:27:56 -90.399121* 0.1251 FIRE: 38 14:27:56 -90.403759* 0.1485 FIRE: 39 14:27:56 -90.406821* 0.1659 FIRE: 40 14:27:56 -90.409132* 0.1550 FIRE: 41 14:27:56 -90.411463* 0.1347 FIRE: 42 14:27:56 -90.414796* 0.1539 FIRE: 43 14:27:56 -90.419716* 0.1616 FIRE: 44 14:27:56 -90.425700* 0.1149 FIRE: 45 14:27:56 -90.430622* 0.1238 FIRE: 46 14:27:56 -90.434481* 0.1494 FIRE: 47 14:27:56 -90.439823* 0.1694 FIRE: 48 14:27:56 -90.445374* 0.1101 FIRE: 49 14:27:56 -90.447372* 0.1669 FIRE: 50 14:27:56 -90.448443* 0.1288 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.344494 Iterations: 291 Function evaluations: 552 Current VFE: -1.3444936065828728 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2033.2981708274742 Current Relaxation Volume: 111.5226707288898 Current Cell: [[12.93005451 0. 0. ] [ 2.97732869 12.52503112 0. ] [ 2.94922505 0.89168487 12.55514986]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:06 -90.461021* 0.0883 FIRE: 1 14:28:06 -90.462422* 0.0684 FIRE: 2 14:28:06 -90.464518* 0.0527 FIRE: 3 14:28:06 -90.466374* 0.0526 FIRE: 4 14:28:06 -90.467648* 0.0744 FIRE: 5 14:28:06 -90.468737* 0.0808 FIRE: 6 14:28:06 -90.469863* 0.0504 FIRE: 7 14:28:06 -90.470939* 0.0422 FIRE: 8 14:28:06 -90.472016* 0.0429 FIRE: 9 14:28:06 -90.473166* 0.0509 FIRE: 10 14:28:06 -90.474480* 0.0376 FIRE: 11 14:28:06 -90.475541* 0.0381 FIRE: 12 14:28:06 -90.476690* 0.0602 FIRE: 13 14:28:06 -90.478512* 0.0295 FIRE: 14 14:28:06 -90.479993* 0.0490 FIRE: 15 14:28:06 -90.481294* 0.0334 FIRE: 16 14:28:06 -90.482429* 0.0744 FIRE: 17 14:28:06 -90.483677* 0.1014 FIRE: 18 14:28:06 -90.484528* 0.0273 FIRE: 19 14:28:06 -90.484528* 0.0906 FIRE: 20 14:28:06 -90.484711* 0.0695 FIRE: 21 14:28:06 -90.484937* 0.0325 FIRE: 22 14:28:06 -90.485052* 0.0145 FIRE: 23 14:28:06 -90.485059* 0.0450 FIRE: 24 14:28:06 -90.485076* 0.0422 FIRE: 25 14:28:06 -90.485107* 0.0369 FIRE: 26 14:28:06 -90.485147* 0.0294 FIRE: 27 14:28:06 -90.485190* 0.0202 FIRE: 28 14:28:06 -90.485232* 0.0124 FIRE: 29 14:28:06 -90.485269* 0.0115 FIRE: 30 14:28:06 -90.485301* 0.0125 FIRE: 31 14:28:06 -90.485336* 0.0192 FIRE: 32 14:28:06 -90.485381* 0.0247 FIRE: 33 14:28:06 -90.485442* 0.0263 FIRE: 34 14:28:06 -90.485526* 0.0230 FIRE: 35 14:28:06 -90.485628* 0.0143 FIRE: 36 14:28:06 -90.485740* 0.0100 FIRE: 37 14:28:06 -90.485856* 0.0133 FIRE: 38 14:28:06 -90.485988* 0.0178 FIRE: 39 14:28:06 -90.486154* 0.0137 FIRE: 40 14:28:06 -90.486345* 0.0085 FIRE: 41 14:28:06 -90.486545* 0.0154 FIRE: 42 14:28:06 -90.486787* 0.0156 FIRE: 43 14:28:06 -90.487075* 0.0095 FIRE: 44 14:28:06 -90.487394* 0.0156 FIRE: 45 14:28:06 -90.487783* 0.0115 FIRE: 46 14:28:06 -90.488221* 0.0170 FIRE: 47 14:28:06 -90.488785* 0.0160 FIRE: 48 14:28:06 -90.489468* 0.0204 FIRE: 49 14:28:06 -90.490359* 0.0279 FIRE: 50 14:28:06 -90.491739* 0.0400 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.377717 Iterations: 321 Function evaluations: 595 Current VFE: -1.3777171149864103 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2033.2785737541299 Current Relaxation Volume: 111.54226780223416 Current Cell: [[12.93115467 0. 0. ] [ 2.96552051 12.52424359 0. ] [ 2.93275701 0.96679669 12.55475009]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:15 -90.494245* 0.0823 FIRE: 1 14:28:15 -90.494820* 0.0618 FIRE: 2 14:28:15 -90.495554* 0.0379 FIRE: 3 14:28:15 -90.496152* 0.0466 FIRE: 4 14:28:15 -90.496656* 0.0532 FIRE: 5 14:28:15 -90.497155* 0.0515 FIRE: 6 14:28:15 -90.497770* 0.0540 FIRE: 7 14:28:15 -90.498647* 0.0620 FIRE: 8 14:28:15 -90.499917* 0.0741 FIRE: 9 14:28:15 -90.501750* 0.0922 FIRE: 10 14:28:15 -90.504972* 0.1196 FIRE: 11 14:28:15 -90.510941* 0.1671 FIRE: 12 14:28:15 -90.523323* 0.2551 FIRE: 13 14:28:15 -90.552347* 0.3941 FIRE: 14 14:28:15 -90.621605* 0.5231 FIRE: 15 14:28:15 -90.707424* 0.2779 FIRE: 16 14:28:15 -90.666200* 0.6068 FIRE: 17 14:28:15 -90.686468* 0.5188 FIRE: 18 14:28:16 -90.715563* 0.3690 FIRE: 19 14:28:16 -90.740096* 0.1769 FIRE: 20 14:28:16 -90.741828* 0.2580 FIRE: 21 14:28:16 -90.742995* 0.2479 FIRE: 22 14:28:16 -90.745130* 0.2282 FIRE: 23 14:28:16 -90.747881* 0.1957 FIRE: 24 14:28:16 -90.750642* 0.1313 FIRE: 25 14:28:16 -90.752815* 0.0770 FIRE: 26 14:28:16 -90.754202* 0.0844 FIRE: 27 14:28:16 -90.755065* 0.0952 FIRE: 28 14:28:16 -90.756000* 0.1172 FIRE: 29 14:28:16 -90.757598* 0.1365 FIRE: 30 14:28:16 -90.760351* 0.1273 FIRE: 31 14:28:16 -90.764336* 0.1264 FIRE: 32 14:28:16 -90.769132* 0.1277 FIRE: 33 14:28:16 -90.774204* 0.1132 FIRE: 34 14:28:16 -90.779575* 0.1250 FIRE: 35 14:28:16 -90.786085* 0.1877 FIRE: 36 14:28:16 -90.796682* 0.2535 FIRE: 37 14:28:16 -90.817813* 0.2821 FIRE: 38 14:28:16 -90.860672* 0.3915 FIRE: 39 14:28:16 -90.943112* 0.3957 FIRE: 40 14:28:16 -90.998565* 0.4572 FIRE: 41 14:28:16 -91.009089* 0.2979 FIRE: 42 14:28:16 -91.021313* 0.1855 FIRE: 43 14:28:16 -91.028792* 0.2233 FIRE: 44 14:28:16 -91.034570* 0.3173 FIRE: 45 14:28:16 -91.042771* 0.2742 FIRE: 46 14:28:16 -91.052502* 0.2192 FIRE: 47 14:28:16 -91.059513* 0.2367 FIRE: 48 14:28:16 -91.063244* 0.3217 FIRE: 49 14:28:16 -91.064761* 0.2871 FIRE: 50 14:28:16 -91.067275* 0.2181 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.975231 Iterations: 325 Function evaluations: 585 Current VFE: -1.97523135490583 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2034.5995331243475 Current Relaxation Volume: 110.22130843201649 Current Cell: [[12.90521583 0. 0. ] [ 2.90630198 12.50955538 0. ] [ 2.89146186 0.99800234 12.60293783]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:22 -91.091759* 0.1577 FIRE: 1 14:28:22 -91.094789* 0.1177 FIRE: 2 14:28:22 -91.097931* 0.0646 FIRE: 3 14:28:22 -91.099971* 0.1053 FIRE: 4 14:28:22 -91.102071* 0.1024 FIRE: 5 14:28:22 -91.104118* 0.0929 FIRE: 6 14:28:22 -91.105720* 0.0883 FIRE: 7 14:28:22 -91.107678* 0.0819 FIRE: 8 14:28:22 -91.110231* 0.0938 FIRE: 9 14:28:22 -91.112444* 0.0787 FIRE: 10 14:28:22 -91.114558* 0.0675 FIRE: 11 14:28:22 -91.116395* 0.0880 FIRE: 12 14:28:22 -91.118757* 0.0540 FIRE: 13 14:28:22 -91.120260* 0.0970 FIRE: 14 14:28:22 -91.120929* 0.0539 FIRE: 15 14:28:22 -91.121606* 0.0324 FIRE: 16 14:28:22 -91.121955* 0.0658 FIRE: 17 14:28:22 -91.122296* 0.0719 FIRE: 18 14:28:22 -91.122753* 0.0386 FIRE: 19 14:28:22 -91.123059* 0.0377 FIRE: 20 14:28:22 -91.123258* 0.0571 FIRE: 21 14:28:22 -91.123689* 0.0371 FIRE: 22 14:28:22 -91.124264* 0.0255 FIRE: 23 14:28:22 -91.124743* 0.0571 FIRE: 24 14:28:22 -91.125411* 0.0308 FIRE: 25 14:28:22 -91.126013* 0.0550 FIRE: 26 14:28:22 -91.126792* 0.0278 FIRE: 27 14:28:22 -91.127560* 0.0643 FIRE: 28 14:28:22 -91.128744* 0.0268 FIRE: 29 14:28:22 -91.129895* 0.0282 FIRE: 30 14:28:22 -91.130917* 0.0751 FIRE: 31 14:28:22 -91.131208* 0.1693 FIRE: 32 14:28:22 -91.132662* 0.0148 FIRE: 33 14:28:22 -91.131821* 0.1471 FIRE: 34 14:28:22 -91.132262* 0.1125 FIRE: 35 14:28:22 -91.132767* 0.0498 FIRE: 36 14:28:22 -91.132909* 0.0255 FIRE: 37 14:28:22 -91.132914* 0.0241 FIRE: 38 14:28:22 -91.132925* 0.0212 FIRE: 39 14:28:22 -91.132940* 0.0172 FIRE: 40 14:28:22 -91.132957* 0.0123 FIRE: 41 14:28:22 -91.132976* 0.0092 FIRE: 42 14:28:22 -91.132995* 0.0092 FIRE: 43 14:28:22 -91.133016* 0.0092 FIRE: 44 14:28:22 -91.133040* 0.0092 FIRE: 45 14:28:22 -91.133070* 0.0114 FIRE: 46 14:28:22 -91.133110* 0.0124 FIRE: 47 14:28:22 -91.133161* 0.0106 FIRE: 48 14:28:22 -91.133224* 0.0091 FIRE: 49 14:28:22 -91.133298* 0.0091 FIRE: 50 14:28:22 -91.133385* 0.0090 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.020307 Iterations: 273 Function evaluations: 523 Current VFE: -2.020307136806494 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2033.8050396386534 Current Relaxation Volume: 111.01580191771063 Current Cell: [[12.90334276 0. 0. ] [ 2.89460831 12.50831162 0. ] [ 2.86390776 1.0605152 12.60109812]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:30 -91.136835* 0.0862 FIRE: 1 14:28:30 -91.137604* 0.0569 FIRE: 2 14:28:30 -91.138511* 0.0333 FIRE: 3 14:28:30 -91.139080* 0.0448 FIRE: 4 14:28:30 -91.139362* 0.0525 FIRE: 5 14:28:30 -91.139518* 0.0502 FIRE: 6 14:28:30 -91.139579* 0.0464 FIRE: 7 14:28:30 -91.139689* 0.0393 FIRE: 8 14:28:30 -91.139825* 0.0296 FIRE: 9 14:28:30 -91.139964* 0.0206 FIRE: 10 14:28:30 -91.140087* 0.0132 FIRE: 11 14:28:30 -91.140183* 0.0112 FIRE: 12 14:28:30 -91.140256* 0.0163 FIRE: 13 14:28:30 -91.140327* 0.0213 FIRE: 14 14:28:30 -91.140411* 0.0231 FIRE: 15 14:28:30 -91.140528* 0.0210 FIRE: 16 14:28:30 -91.140687* 0.0158 FIRE: 17 14:28:30 -91.140885* 0.0155 FIRE: 18 14:28:30 -91.141110* 0.0127 FIRE: 19 14:28:30 -91.141357* 0.0196 FIRE: 20 14:28:30 -91.141636* 0.0171 FIRE: 21 14:28:30 -91.141959* 0.0128 FIRE: 22 14:28:30 -91.142339* 0.0125 FIRE: 23 14:28:30 -91.142802* 0.0138 FIRE: 24 14:28:30 -91.143357* 0.0107 FIRE: 25 14:28:30 -91.143966* 0.0142 FIRE: 26 14:28:30 -91.144698* 0.0111 FIRE: 27 14:28:30 -91.145528* 0.0122 FIRE: 28 14:28:30 -91.146472* 0.0139 FIRE: 29 14:28:30 -91.147495* 0.0244 FIRE: 30 14:28:30 -91.148494* 0.0744 FIRE: 31 14:28:30 -91.145908* 0.3023 FIRE: 32 14:28:30 -91.149780* 0.0995 FIRE: 33 14:28:30 -91.150028* 0.0651 FIRE: 34 14:28:30 -91.150229* 0.0098 FIRE: 35 14:28:30 -91.150192* 0.0476 FIRE: 36 14:28:30 -91.150211* 0.0435 FIRE: 37 14:28:31 -91.150244* 0.0355 FIRE: 38 14:28:31 -91.150281* 0.0245 FIRE: 39 14:28:31 -91.150313* 0.0116 FIRE: 40 14:28:31 -91.150335* 0.0062 FIRE: 41 14:28:31 -91.150348* 0.0144 FIRE: 42 14:28:31 -91.150359* 0.0226 FIRE: 43 14:28:31 -91.150378* 0.0271 FIRE: 44 14:28:31 -91.150412* 0.0264 FIRE: 45 14:28:31 -91.150464* 0.0197 FIRE: 46 14:28:31 -91.150525* 0.0078 FIRE: 47 14:28:31 -91.150582* 0.0080 FIRE: 48 14:28:31 -91.150640* 0.0196 FIRE: 49 14:28:31 -91.150721* 0.0211 FIRE: 50 14:28:31 -91.150835* 0.0099 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.037516 Iterations: 285 Function evaluations: 546 Current VFE: -2.0375155469747313 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2032.5428902169147 Current Relaxation Volume: 112.27795133944937 Current Cell: [[12.90194174 0. 0. ] [ 2.88788666 12.50938289 0. ] [ 2.84263078 1.1305625 12.59356698]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:39 -91.154043* 0.0856 FIRE: 1 14:28:39 -91.154783* 0.0565 FIRE: 2 14:28:39 -91.155692* 0.0349 FIRE: 3 14:28:39 -91.156281* 0.0422 FIRE: 4 14:28:39 -91.156509* 0.0486 FIRE: 5 14:28:39 -91.156553* 0.0444 FIRE: 6 14:28:39 -91.156632* 0.0367 FIRE: 7 14:28:39 -91.156728* 0.0263 FIRE: 8 14:28:39 -91.156823* 0.0167 FIRE: 9 14:28:39 -91.156906* 0.0130 FIRE: 10 14:28:39 -91.156975* 0.0124 FIRE: 11 14:28:39 -91.157037* 0.0165 FIRE: 12 14:28:39 -91.157107* 0.0204 FIRE: 13 14:28:39 -91.157195* 0.0212 FIRE: 14 14:28:39 -91.157308* 0.0188 FIRE: 15 14:28:39 -91.157446* 0.0147 FIRE: 16 14:28:39 -91.157603* 0.0126 FIRE: 17 14:28:39 -91.157766* 0.0118 FIRE: 18 14:28:39 -91.157938* 0.0189 FIRE: 19 14:28:39 -91.158150* 0.0145 FIRE: 20 14:28:39 -91.158419* 0.0122 FIRE: 21 14:28:39 -91.158739* 0.0122 FIRE: 22 14:28:39 -91.159120* 0.0137 FIRE: 23 14:28:39 -91.159589* 0.0103 FIRE: 24 14:28:39 -91.160143* 0.0127 FIRE: 25 14:28:39 -91.160822* 0.0107 FIRE: 26 14:28:39 -91.161641* 0.0094 FIRE: 27 14:28:39 -91.162629* 0.0130 FIRE: 28 14:28:39 -91.163772* 0.0301 FIRE: 29 14:28:39 -91.164639* 0.1123 FIRE: 30 14:28:39 -91.165259* 0.0123 FIRE: 31 14:28:39 -91.165276* 0.0092 FIRE: 32 14:28:39 -91.165305* 0.0075 FIRE: 33 14:28:40 -91.165342* 0.0077 FIRE: 34 14:28:40 -91.165386* 0.0082 FIRE: 35 14:28:40 -91.165441* 0.0084 FIRE: 36 14:28:40 -91.165506* 0.0083 FIRE: 37 14:28:40 -91.165581* 0.0083 FIRE: 38 14:28:40 -91.165671* 0.0083 FIRE: 39 14:28:40 -91.165786* 0.0081 FIRE: 40 14:28:40 -91.165930* 0.0078 FIRE: 41 14:28:40 -91.166107* 0.0076 FIRE: 42 14:28:40 -91.166326* 0.0075 FIRE: 43 14:28:40 -91.166601* 0.0076 FIRE: 44 14:28:40 -91.166939* 0.0080 FIRE: 45 14:28:40 -91.167360* 0.0083 FIRE: 46 14:28:40 -91.167883* 0.0084 FIRE: 47 14:28:40 -91.168531* 0.0087 FIRE: 48 14:28:40 -91.169339* 0.0114 FIRE: 49 14:28:40 -91.170342* 0.0205 FIRE: 50 14:28:40 -91.171523* 0.0517 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.058642 Iterations: 340 Function evaluations: 609 Current VFE: -2.058642475731304 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2030.760852905156 Current Relaxation Volume: 114.05998865120796 Current Cell: [[12.90032692 0. 0. ] [ 2.88644288 12.51106604 0. ] [ 2.82637281 1.19906315 12.58240761]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:50 -91.175170* 0.0892 FIRE: 1 14:28:50 -91.176011* 0.0548 FIRE: 2 14:28:50 -91.176945* 0.0338 FIRE: 3 14:28:50 -91.177550* 0.0640 FIRE: 4 14:28:50 -91.177924* 0.0521 FIRE: 5 14:28:50 -91.178060* 0.0423 FIRE: 6 14:28:50 -91.178111* 0.0408 FIRE: 7 14:28:50 -91.178208* 0.0381 FIRE: 8 14:28:50 -91.178338* 0.0320 FIRE: 9 14:28:50 -91.178479* 0.0238 FIRE: 10 14:28:50 -91.178614* 0.0228 FIRE: 11 14:28:50 -91.178732* 0.0230 FIRE: 12 14:28:50 -91.178832* 0.0231 FIRE: 13 14:28:50 -91.178931* 0.0233 FIRE: 14 14:28:50 -91.179040* 0.0234 FIRE: 15 14:28:50 -91.179181* 0.0235 FIRE: 16 14:28:50 -91.179375* 0.0235 FIRE: 17 14:28:50 -91.179638* 0.0236 FIRE: 18 14:28:50 -91.179963* 0.0239 FIRE: 19 14:28:50 -91.180339* 0.0246 FIRE: 20 14:28:50 -91.180787* 0.0260 FIRE: 21 14:28:50 -91.181345* 0.0288 FIRE: 22 14:28:50 -91.182064* 0.0334 FIRE: 23 14:28:50 -91.183031* 0.0405 FIRE: 24 14:28:50 -91.184400* 0.0505 FIRE: 25 14:28:50 -91.186434* 0.0635 FIRE: 26 14:28:50 -91.189500* 0.0733 FIRE: 27 14:28:50 -91.193231* 0.0354 FIRE: 28 14:28:50 -91.193579* 0.1521 FIRE: 29 14:28:50 -91.194637* 0.1113 FIRE: 30 14:28:50 -91.195770* 0.0462 FIRE: 31 14:28:50 -91.196254* 0.0282 FIRE: 32 14:28:50 -91.196361* 0.0486 FIRE: 33 14:28:50 -91.196426* 0.0469 FIRE: 34 14:28:50 -91.196544* 0.0436 FIRE: 35 14:28:50 -91.196698* 0.0386 FIRE: 36 14:28:50 -91.196866* 0.0321 FIRE: 37 14:28:50 -91.197030* 0.0243 FIRE: 38 14:28:50 -91.197181* 0.0171 FIRE: 39 14:28:50 -91.197324* 0.0196 FIRE: 40 14:28:50 -91.197488* 0.0240 FIRE: 41 14:28:50 -91.197702* 0.0291 FIRE: 42 14:28:50 -91.197991* 0.0295 FIRE: 43 14:28:50 -91.198374* 0.0283 FIRE: 44 14:28:50 -91.198855* 0.0285 FIRE: 45 14:28:50 -91.199438* 0.0281 FIRE: 46 14:28:50 -91.200165* 0.0284 FIRE: 47 14:28:50 -91.201122* 0.0301 FIRE: 48 14:28:50 -91.202415* 0.0337 FIRE: 49 14:28:50 -91.204164* 0.0409 FIRE: 50 14:28:50 -91.206457* 0.0437 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.091574 Iterations: 368 Function evaluations: 652 Current VFE: -2.0915735200044168 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2029.8925631009097 Current Relaxation Volume: 114.92827845545435 Current Cell: [[12.89643686 0. 0. ] [ 2.88100563 12.51496813 0. ] [ 2.80646827 1.22128885 12.57689886]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:55 -91.208101* 0.0707 FIRE: 1 14:28:55 -91.208584* 0.0598 FIRE: 2 14:28:55 -91.209220* 0.0441 FIRE: 3 14:28:55 -91.209790* 0.0331 FIRE: 4 14:28:55 -91.210315* 0.0326 FIRE: 5 14:28:55 -91.210801* 0.0265 FIRE: 6 14:28:55 -91.211280* 0.0307 FIRE: 7 14:28:55 -91.211846* 0.0257 FIRE: 8 14:28:55 -91.212516* 0.0194 FIRE: 9 14:28:55 -91.213177* 0.0285 FIRE: 10 14:28:55 -91.213880* 0.0260 FIRE: 11 14:28:55 -91.214654* 0.0308 FIRE: 12 14:28:55 -91.215600* 0.0210 FIRE: 13 14:28:55 -91.216643* 0.0295 FIRE: 14 14:28:55 -91.217745* 0.0289 FIRE: 15 14:28:55 -91.219003* 0.0237 FIRE: 16 14:28:55 -91.220331* 0.0380 FIRE: 17 14:28:55 -91.221555* 0.0822 FIRE: 18 14:28:55 -91.222134* 0.0138 FIRE: 19 14:28:55 -91.222045* 0.0728 FIRE: 20 14:28:55 -91.222205* 0.0542 FIRE: 21 14:28:55 -91.222392* 0.0222 FIRE: 22 14:28:55 -91.222471* 0.0162 FIRE: 23 14:28:55 -91.222476* 0.0153 FIRE: 24 14:28:55 -91.222486* 0.0135 FIRE: 25 14:28:55 -91.222500* 0.0111 FIRE: 26 14:28:55 -91.222518* 0.0092 FIRE: 27 14:28:55 -91.222539* 0.0091 FIRE: 28 14:28:55 -91.222563* 0.0090 FIRE: 29 14:28:55 -91.222589* 0.0089 FIRE: 30 14:28:55 -91.222621* 0.0088 FIRE: 31 14:28:55 -91.222661* 0.0086 FIRE: 32 14:28:55 -91.222711* 0.0084 FIRE: 33 14:28:55 -91.222773* 0.0082 FIRE: 34 14:28:55 -91.222848* 0.0082 FIRE: 35 14:28:55 -91.222938* 0.0082 FIRE: 36 14:28:55 -91.223044* 0.0082 FIRE: 37 14:28:55 -91.223171* 0.0081 FIRE: 38 14:28:55 -91.223324* 0.0081 FIRE: 39 14:28:55 -91.223505* 0.0080 FIRE: 40 14:28:55 -91.223720* 0.0079 FIRE: 41 14:28:55 -91.223977* 0.0077 FIRE: 42 14:28:55 -91.224280* 0.0076 FIRE: 43 14:28:55 -91.224641* 0.0077 FIRE: 44 14:28:55 -91.225071* 0.0079 FIRE: 45 14:28:55 -91.225582* 0.0079 FIRE: 46 14:28:55 -91.226165* 0.0080 FIRE: 47 14:28:55 -91.226824* 0.0100 FIRE: 48 14:28:55 -91.227614* 0.0092 FIRE: 49 14:28:55 -91.228536* 0.0105 FIRE: 50 14:28:55 -91.229587* 0.0164 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.114170 Iterations: 284 Function evaluations: 534 Current VFE: -2.1141697759748297 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2029.1215815191767 Current Relaxation Volume: 115.69926003718729 Current Cell: [[12.89511251 0. 0. ] [ 2.8741634 12.51642904 0. ] [ 2.78655168 1.22239422 12.57194559]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:03 -91.230697* 0.0474 FIRE: 1 14:29:03 -91.230933* 0.0304 FIRE: 2 14:29:03 -91.231155* 0.0158 FIRE: 3 14:29:03 -91.231276* 0.0306 FIRE: 4 14:29:03 -91.231426* 0.0322 FIRE: 5 14:29:03 -91.231612* 0.0194 FIRE: 6 14:29:03 -91.231754* 0.0207 FIRE: 7 14:29:03 -91.231882* 0.0237 FIRE: 8 14:29:03 -91.232068* 0.0242 FIRE: 9 14:29:03 -91.232303* 0.0267 FIRE: 10 14:29:03 -91.232578* 0.0202 FIRE: 11 14:29:03 -91.232896* 0.0288 FIRE: 12 14:29:03 -91.233364* 0.0183 FIRE: 13 14:29:03 -91.233879* 0.0327 FIRE: 14 14:29:03 -91.234623* 0.0225 FIRE: 15 14:29:03 -91.235626* 0.0297 FIRE: 16 14:29:03 -91.237213* 0.0424 FIRE: 17 14:29:03 -91.239735* 0.0469 FIRE: 18 14:29:03 -91.241848* 0.0472 FIRE: 19 14:29:03 -91.242183* 0.0289 FIRE: 20 14:29:03 -91.242457* 0.0278 FIRE: 21 14:29:03 -91.242663* 0.0209 FIRE: 22 14:29:03 -91.242766* 0.0332 FIRE: 23 14:29:03 -91.242816* 0.0316 FIRE: 24 14:29:03 -91.242892* 0.0284 FIRE: 25 14:29:03 -91.242966* 0.0236 FIRE: 26 14:29:03 -91.243035* 0.0178 FIRE: 27 14:29:03 -91.243107* 0.0171 FIRE: 28 14:29:03 -91.243182* 0.0111 FIRE: 29 14:29:03 -91.243251* 0.0131 FIRE: 30 14:29:03 -91.243326* 0.0158 FIRE: 31 14:29:03 -91.243435* 0.0165 FIRE: 32 14:29:03 -91.243585* 0.0109 FIRE: 33 14:29:03 -91.243749* 0.0119 FIRE: 34 14:29:03 -91.243936* 0.0107 FIRE: 35 14:29:03 -91.244147* 0.0081 FIRE: 36 14:29:03 -91.244383* 0.0112 FIRE: 37 14:29:03 -91.244655* 0.0112 FIRE: 38 14:29:03 -91.244961* 0.0089 FIRE: 39 14:29:03 -91.245294* 0.0160 FIRE: 40 14:29:03 -91.245649* 0.0244 FIRE: 41 14:29:03 -91.246016* 0.0378 FIRE: 42 14:29:03 -91.246276* 0.0687 FIRE: 43 14:29:03 -91.246536* 0.0116 FIRE: 44 14:29:03 -91.246407* 0.0588 FIRE: 45 14:29:03 -91.246480* 0.0454 FIRE: 46 14:29:03 -91.246566* 0.0220 FIRE: 47 14:29:03 -91.246597* 0.0094 FIRE: 48 14:29:03 -91.246598* 0.0089 FIRE: 49 14:29:03 -91.246601* 0.0079 FIRE: 50 14:29:03 -91.246604* 0.0066 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.130876 Iterations: 272 Function evaluations: 519 Current VFE: -2.1308761006514345 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2029.1574320469608 Current Relaxation Volume: 115.66340950940321 Current Cell: [[12.89503607 0. 0. ] [ 2.86771028 12.51929745 0. ] [ 2.77105976 1.21971874 12.56936169]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:07 -91.247404* 0.0441 FIRE: 1 14:29:07 -91.247637* 0.0226 FIRE: 2 14:29:07 -91.247788* 0.0208 FIRE: 3 14:29:07 -91.247808* 0.0368 FIRE: 4 14:29:07 -91.247842* 0.0320 FIRE: 5 14:29:07 -91.247894* 0.0229 FIRE: 6 14:29:07 -91.247942* 0.0118 FIRE: 7 14:29:07 -91.247971* 0.0076 FIRE: 8 14:29:07 -91.247981* 0.0157 FIRE: 9 14:29:07 -91.247983* 0.0151 FIRE: 10 14:29:07 -91.247988* 0.0141 FIRE: 11 14:29:07 -91.247993* 0.0126 FIRE: 12 14:29:07 -91.248000* 0.0108 FIRE: 13 14:29:07 -91.248008* 0.0086 FIRE: 14 14:29:07 -91.248017* 0.0063 FIRE: 15 14:29:07 -91.248025* 0.0047 FIRE: 16 14:29:07 -91.248034* 0.0047 FIRE: 17 14:29:07 -91.248045* 0.0054 FIRE: 18 14:29:07 -91.248057* 0.0076 FIRE: 19 14:29:07 -91.248072* 0.0090 FIRE: 20 14:29:07 -91.248090* 0.0093 FIRE: 21 14:29:07 -91.248114* 0.0080 FIRE: 22 14:29:07 -91.248142* 0.0052 FIRE: 23 14:29:07 -91.248174* 0.0039 FIRE: 24 14:29:07 -91.248209* 0.0050 FIRE: 25 14:29:07 -91.248249* 0.0059 FIRE: 26 14:29:07 -91.248297* 0.0044 FIRE: 27 14:29:07 -91.248354* 0.0038 FIRE: 28 14:29:07 -91.248418* 0.0058 FIRE: 29 14:29:07 -91.248494* 0.0055 FIRE: 30 14:29:07 -91.248587* 0.0037 FIRE: 31 14:29:07 -91.248694* 0.0057 FIRE: 32 14:29:07 -91.248823* 0.0040 FIRE: 33 14:29:07 -91.248974* 0.0064 FIRE: 34 14:29:07 -91.249153* 0.0038 FIRE: 35 14:29:07 -91.249363* 0.0053 FIRE: 36 14:29:07 -91.249609* 0.0083 FIRE: 37 14:29:07 -91.249895* 0.0119 FIRE: 38 14:29:07 -91.250214* 0.0239 FIRE: 39 14:29:07 -91.250487* 0.0508 FIRE: 40 14:29:07 -91.250634* 0.0072 FIRE: 41 14:29:07 -91.250562* 0.0464 FIRE: 42 14:29:07 -91.250605* 0.0355 FIRE: 43 14:29:07 -91.250655* 0.0164 FIRE: 44 14:29:07 -91.250674* 0.0064 FIRE: 45 14:29:07 -91.250675* 0.0061 FIRE: 46 14:29:07 -91.250677* 0.0054 FIRE: 47 14:29:07 -91.250679* 0.0044 FIRE: 48 14:29:07 -91.250682* 0.0032 FIRE: 49 14:29:07 -91.250685* 0.0027 FIRE: 50 14:29:07 -91.250689* 0.0027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.134670 Iterations: 243 Function evaluations: 482 Current VFE: -2.1346696862123906 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2029.1424441877925 Current Relaxation Volume: 115.6783973685715 Current Cell: [[12.89409783 0. 0. ] [ 2.86025545 12.52047415 0. ] [ 2.75874934 1.21851836 12.56900209]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:16 -91.251197* 0.0314 FIRE: 1 14:29:16 -91.251348* 0.0160 FIRE: 2 14:29:16 -91.251456* 0.0166 FIRE: 3 14:29:16 -91.251492* 0.0268 FIRE: 4 14:29:16 -91.251513* 0.0231 FIRE: 5 14:29:16 -91.251547* 0.0163 FIRE: 6 14:29:16 -91.251579* 0.0089 FIRE: 7 14:29:16 -91.251599* 0.0070 FIRE: 8 14:29:16 -91.251608* 0.0142 FIRE: 9 14:29:16 -91.251618* 0.0174 FIRE: 10 14:29:16 -91.251636* 0.0163 FIRE: 11 14:29:16 -91.251667* 0.0127 FIRE: 12 14:29:16 -91.251704* 0.0085 FIRE: 13 14:29:17 -91.251736* 0.0088 FIRE: 14 14:29:17 -91.251761* 0.0146 FIRE: 15 14:29:17 -91.251797* 0.0122 FIRE: 16 14:29:17 -91.251845* 0.0094 FIRE: 17 14:29:17 -91.251894* 0.0119 FIRE: 18 14:29:17 -91.251952* 0.0120 FIRE: 19 14:29:17 -91.252027* 0.0078 FIRE: 20 14:29:17 -91.252111* 0.0148 FIRE: 21 14:29:17 -91.252223* 0.0072 FIRE: 22 14:29:17 -91.252346* 0.0160 FIRE: 23 14:29:17 -91.252506* 0.0080 FIRE: 24 14:29:17 -91.252688* 0.0090 FIRE: 25 14:29:17 -91.252897* 0.0194 FIRE: 26 14:29:17 -91.253118* 0.0337 FIRE: 27 14:29:17 -91.253229* 0.0639 FIRE: 28 14:29:17 -91.253474* 0.0052 FIRE: 29 14:29:17 -91.253314* 0.0616 FIRE: 30 14:29:17 -91.253396* 0.0462 FIRE: 31 14:29:17 -91.253486* 0.0193 FIRE: 32 14:29:17 -91.253508* 0.0122 FIRE: 33 14:29:17 -91.253509* 0.0114 FIRE: 34 14:29:17 -91.253512* 0.0100 FIRE: 35 14:29:17 -91.253515* 0.0080 FIRE: 36 14:29:17 -91.253518* 0.0056 FIRE: 37 14:29:17 -91.253522* 0.0029 FIRE: 38 14:29:17 -91.253526* 0.0028 FIRE: 39 14:29:17 -91.253530* 0.0028 FIRE: 40 14:29:17 -91.253535* 0.0046 FIRE: 41 14:29:17 -91.253541* 0.0060 FIRE: 42 14:29:17 -91.253549* 0.0064 FIRE: 43 14:29:17 -91.253559* 0.0055 FIRE: 44 14:29:17 -91.253572* 0.0032 FIRE: 45 14:29:17 -91.253588* 0.0027 FIRE: 46 14:29:17 -91.253606* 0.0032 FIRE: 47 14:29:17 -91.253628* 0.0046 FIRE: 48 14:29:17 -91.253657* 0.0033 FIRE: 49 14:29:17 -91.253691* 0.0027 FIRE: 50 14:29:17 -91.253732* 0.0040 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.137576 Iterations: 295 Function evaluations: 545 Current VFE: -2.137575822437242 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2029.1444449123126 Current Relaxation Volume: 115.67639664405147 Current Cell: [[12.89319969 0. 0. ] [ 2.85359549 12.52148531 0. ] [ 2.7485495 1.2186968 12.56887497]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:22 -91.254103* 0.0243 FIRE: 1 14:29:22 -91.254201* 0.0121 FIRE: 2 14:29:22 -91.254280* 0.0128 FIRE: 3 14:29:22 -91.254318* 0.0203 FIRE: 4 14:29:22 -91.254373* 0.0175 FIRE: 5 14:29:22 -91.254423* 0.0095 FIRE: 6 14:29:22 -91.254443* 0.0184 FIRE: 7 14:29:22 -91.254452* 0.0157 FIRE: 8 14:29:22 -91.254468* 0.0106 FIRE: 9 14:29:22 -91.254484* 0.0047 FIRE: 10 14:29:22 -91.254498* 0.0039 FIRE: 11 14:29:22 -91.254510* 0.0086 FIRE: 12 14:29:22 -91.254522* 0.0111 FIRE: 13 14:29:22 -91.254535* 0.0111 FIRE: 14 14:29:22 -91.254551* 0.0080 FIRE: 15 14:29:22 -91.254568* 0.0034 FIRE: 16 14:29:22 -91.254585* 0.0061 FIRE: 17 14:29:22 -91.254607* 0.0093 FIRE: 18 14:29:22 -91.254641* 0.0072 FIRE: 19 14:29:22 -91.254683* 0.0032 FIRE: 20 14:29:22 -91.254730* 0.0078 FIRE: 21 14:29:22 -91.254785* 0.0066 FIRE: 22 14:29:22 -91.254852* 0.0038 FIRE: 23 14:29:22 -91.254931* 0.0079 FIRE: 24 14:29:22 -91.255031* 0.0033 FIRE: 25 14:29:22 -91.255149* 0.0063 FIRE: 26 14:29:22 -91.255290* 0.0078 FIRE: 27 14:29:22 -91.255463* 0.0059 FIRE: 28 14:29:22 -91.255668* 0.0044 FIRE: 29 14:29:22 -91.255914* 0.0071 FIRE: 30 14:29:22 -91.256178* 0.0256 FIRE: 31 14:29:22 -91.256159* 0.0932 FIRE: 32 14:29:23 -91.256547* 0.0170 FIRE: 33 14:29:23 -91.256556* 0.0119 FIRE: 34 14:29:23 -91.256567* 0.0033 FIRE: 35 14:29:23 -91.256574* 0.0059 FIRE: 36 14:29:23 -91.256580* 0.0118 FIRE: 37 14:29:23 -91.256591* 0.0126 FIRE: 38 14:29:23 -91.256608* 0.0085 FIRE: 39 14:29:23 -91.256627* 0.0024 FIRE: 40 14:29:23 -91.256645* 0.0068 FIRE: 41 14:29:23 -91.256668* 0.0100 FIRE: 42 14:29:23 -91.256702* 0.0055 FIRE: 43 14:29:23 -91.256741* 0.0046 FIRE: 44 14:29:23 -91.256787* 0.0089 FIRE: 45 14:29:23 -91.256848* 0.0023 FIRE: 46 14:29:23 -91.256917* 0.0084 FIRE: 47 14:29:23 -91.257009* 0.0023 FIRE: 48 14:29:23 -91.257115* 0.0086 FIRE: 49 14:29:23 -91.257246* 0.0091 FIRE: 50 14:29:23 -91.257406* 0.0070 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.141183 Iterations: 302 Function evaluations: 557 Current VFE: -2.141183206077784 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2029.0240548480224 Current Relaxation Volume: 115.79678670834164 Current Cell: [[12.89245408 0. 0. ] [ 2.84771041 12.522254 0. ] [ 2.73919333 1.22001082 12.56808456]] ========== Loop: 16 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:29 -91.257711* 0.0196 FIRE: 1 14:29:29 -91.257781* 0.0111 FIRE: 2 14:29:29 -91.257844* 0.0099 FIRE: 3 14:29:29 -91.257880* 0.0157 FIRE: 4 14:29:29 -91.257925* 0.0153 FIRE: 5 14:29:29 -91.257968* 0.0078 FIRE: 6 14:29:29 -91.257991* 0.0143 FIRE: 7 14:29:29 -91.258023* 0.0116 FIRE: 8 14:29:29 -91.258074* 0.0092 FIRE: 9 14:29:29 -91.258125* 0.0151 FIRE: 10 14:29:29 -91.258185* 0.0107 FIRE: 11 14:29:29 -91.258257* 0.0147 FIRE: 12 14:29:29 -91.258360* 0.0083 FIRE: 13 14:29:29 -91.258468* 0.0174 FIRE: 14 14:29:29 -91.258600* 0.0160 FIRE: 15 14:29:29 -91.258757* 0.0129 FIRE: 16 14:29:29 -91.258941* 0.0185 FIRE: 17 14:29:29 -91.259154* 0.0275 FIRE: 18 14:29:29 -91.259204* 0.0648 FIRE: 19 14:29:29 -91.259454* 0.0156 FIRE: 20 14:29:29 -91.259462* 0.0109 FIRE: 21 14:29:29 -91.259472* 0.0033 FIRE: 22 14:29:29 -91.259480* 0.0055 FIRE: 23 14:29:29 -91.259488* 0.0104 FIRE: 24 14:29:29 -91.259501* 0.0105 FIRE: 25 14:29:29 -91.259518* 0.0061 FIRE: 26 14:29:29 -91.259535* 0.0025 FIRE: 27 14:29:29 -91.259552* 0.0074 FIRE: 28 14:29:29 -91.259576* 0.0088 FIRE: 29 14:29:29 -91.259608* 0.0032 FIRE: 30 14:29:29 -91.259644* 0.0058 FIRE: 31 14:29:29 -91.259689* 0.0071 FIRE: 32 14:29:29 -91.259746* 0.0028 FIRE: 33 14:29:29 -91.259813* 0.0067 FIRE: 34 14:29:29 -91.259898* 0.0039 FIRE: 35 14:29:29 -91.260001* 0.0029 FIRE: 36 14:29:29 -91.260124* 0.0086 FIRE: 37 14:29:29 -91.260269* 0.0134 FIRE: 38 14:29:29 -91.260433* 0.0230 FIRE: 39 14:29:29 -91.260566* 0.0468 FIRE: 40 14:29:29 -91.260667* 0.0032 FIRE: 41 14:29:29 -91.260611* 0.0410 FIRE: 42 14:29:29 -91.260642* 0.0315 FIRE: 43 14:29:29 -91.260678* 0.0146 FIRE: 44 14:29:29 -91.260691* 0.0054 FIRE: 45 14:29:29 -91.260691* 0.0051 FIRE: 46 14:29:29 -91.260692* 0.0044 FIRE: 47 14:29:29 -91.260694* 0.0036 FIRE: 48 14:29:29 -91.260695* 0.0025 FIRE: 49 14:29:30 -91.260698* 0.0021 FIRE: 50 14:29:30 -91.260700* 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.144418 Iterations: 283 Function evaluations: 527 Current VFE: -2.144417973681257 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2028.8564159640514 Current Relaxation Volume: 115.96442559231264 Current Cell: [[12.89198839 0. 0. ] [ 2.84304894 12.52283846 0. ] [ 2.73114524 1.2228211 12.56691358]] ========== Loop: 17 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:39 -91.260946* 0.0208 FIRE: 1 14:29:39 -91.261006* 0.0093 FIRE: 2 14:29:39 -91.261059* 0.0102 FIRE: 3 14:29:39 -91.261091* 0.0171 FIRE: 4 14:29:39 -91.261135* 0.0117 FIRE: 5 14:29:39 -91.261173* 0.0073 FIRE: 6 14:29:39 -91.261191* 0.0149 FIRE: 7 14:29:39 -91.261221* 0.0107 FIRE: 8 14:29:39 -91.261266* 0.0069 FIRE: 9 14:29:39 -91.261306* 0.0147 FIRE: 10 14:29:39 -91.261362* 0.0091 FIRE: 11 14:29:39 -91.261426* 0.0147 FIRE: 12 14:29:39 -91.261517* 0.0078 FIRE: 13 14:29:39 -91.261609* 0.0174 FIRE: 14 14:29:39 -91.261725* 0.0161 FIRE: 15 14:29:39 -91.261867* 0.0106 FIRE: 16 14:29:39 -91.262033* 0.0149 FIRE: 17 14:29:39 -91.262220* 0.0245 FIRE: 18 14:29:39 -91.262280* 0.0562 FIRE: 19 14:29:39 -91.262485* 0.0129 FIRE: 20 14:29:39 -91.262491* 0.0092 FIRE: 21 14:29:39 -91.262499* 0.0033 FIRE: 22 14:29:39 -91.262507* 0.0046 FIRE: 23 14:29:39 -91.262515* 0.0084 FIRE: 24 14:29:39 -91.262526* 0.0084 FIRE: 25 14:29:39 -91.262541* 0.0050 FIRE: 26 14:29:39 -91.262556* 0.0024 FIRE: 27 14:29:39 -91.262572* 0.0064 FIRE: 28 14:29:39 -91.262594* 0.0073 FIRE: 29 14:29:39 -91.262622* 0.0025 FIRE: 30 14:29:39 -91.262655* 0.0047 FIRE: 31 14:29:39 -91.262696* 0.0056 FIRE: 32 14:29:39 -91.262747* 0.0028 FIRE: 33 14:29:39 -91.262809* 0.0050 FIRE: 34 14:29:40 -91.262886* 0.0041 FIRE: 35 14:29:40 -91.262979* 0.0021 FIRE: 36 14:29:40 -91.263092* 0.0056 FIRE: 37 14:29:40 -91.263226* 0.0114 FIRE: 38 14:29:40 -91.263374* 0.0225 FIRE: 39 14:29:40 -91.263488* 0.0472 FIRE: 40 14:29:40 -91.263590* 0.0037 FIRE: 41 14:29:40 -91.263531* 0.0417 FIRE: 42 14:29:40 -91.263563* 0.0319 FIRE: 43 14:29:40 -91.263599* 0.0148 FIRE: 44 14:29:40 -91.263611* 0.0055 FIRE: 45 14:29:40 -91.263612* 0.0052 FIRE: 46 14:29:40 -91.263613* 0.0045 FIRE: 47 14:29:40 -91.263614* 0.0036 FIRE: 48 14:29:40 -91.263616* 0.0026 FIRE: 49 14:29:40 -91.263618* 0.0020 FIRE: 50 14:29:40 -91.263620* 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.147326 Iterations: 242 Function evaluations: 474 Current VFE: -2.1473257654351983 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2028.6354010998377 Current Relaxation Volume: 116.1854404565263 Current Cell: [[12.89149856 0. 0. ] [ 2.83876144 12.52337155 0. ] [ 2.72390172 1.22730213 12.56548713]] ========== Loop: 18 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:48 -91.263853* 0.0192 FIRE: 1 14:29:48 -91.263907* 0.0088 FIRE: 2 14:29:48 -91.263961* 0.0090 FIRE: 3 14:29:48 -91.263999* 0.0156 FIRE: 4 14:29:48 -91.264041* 0.0102 FIRE: 5 14:29:48 -91.264071* 0.0071 FIRE: 6 14:29:48 -91.264087* 0.0135 FIRE: 7 14:29:48 -91.264114* 0.0097 FIRE: 8 14:29:48 -91.264154* 0.0063 FIRE: 9 14:29:48 -91.264192* 0.0126 FIRE: 10 14:29:48 -91.264247* 0.0073 FIRE: 11 14:29:48 -91.264308* 0.0125 FIRE: 12 14:29:48 -91.264392* 0.0074 FIRE: 13 14:29:48 -91.264481* 0.0138 FIRE: 14 14:29:48 -91.264586* 0.0152 FIRE: 15 14:29:48 -91.264717* 0.0092 FIRE: 16 14:29:48 -91.264874* 0.0109 FIRE: 17 14:29:48 -91.265035* 0.0258 FIRE: 18 14:29:49 -91.264902* 0.0845 FIRE: 19 14:29:49 -91.265284* 0.0202 FIRE: 20 14:29:49 -91.265297* 0.0140 FIRE: 21 14:29:49 -91.265310* 0.0038 FIRE: 22 14:29:49 -91.265317* 0.0075 FIRE: 23 14:29:49 -91.265320* 0.0139 FIRE: 24 14:29:49 -91.265331* 0.0141 FIRE: 25 14:29:49 -91.265348* 0.0088 FIRE: 26 14:29:49 -91.265365* 0.0023 FIRE: 27 14:29:49 -91.265377* 0.0094 FIRE: 28 14:29:49 -91.265395* 0.0123 FIRE: 29 14:29:49 -91.265424* 0.0062 FIRE: 30 14:29:49 -91.265453* 0.0060 FIRE: 31 14:29:49 -91.265488* 0.0102 FIRE: 32 14:29:49 -91.265538* 0.0023 FIRE: 33 14:29:49 -91.265590* 0.0101 FIRE: 34 14:29:49 -91.265663* 0.0021 FIRE: 35 14:29:49 -91.265743* 0.0093 FIRE: 36 14:29:49 -91.265844* 0.0101 FIRE: 37 14:29:49 -91.265970* 0.0065 FIRE: 38 14:29:49 -91.266118* 0.0083 FIRE: 39 14:29:49 -91.266284* 0.0199 FIRE: 40 14:29:49 -91.266330* 0.0641 FIRE: 41 14:29:49 -91.266517* 0.0073 FIRE: 42 14:29:49 -91.266519* 0.0052 FIRE: 43 14:29:49 -91.266524* 0.0025 FIRE: 44 14:29:49 -91.266529* 0.0023 FIRE: 45 14:29:49 -91.266535* 0.0049 FIRE: 46 14:29:49 -91.266543* 0.0055 FIRE: 47 14:29:49 -91.266553* 0.0040 FIRE: 48 14:29:49 -91.266565* 0.0021 FIRE: 49 14:29:49 -91.266579* 0.0029 FIRE: 50 14:29:49 -91.266596* 0.0043 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.150323 Iterations: 256 Function evaluations: 499 Current VFE: -2.150323116058388 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2028.3656793105192 Current Relaxation Volume: 116.4551622458448 Current Cell: [[12.89116104 0. 0. ] [ 2.8348938 12.52378216 0. ] [ 2.71736712 1.23389908 12.56373347]] ========== Loop: 19 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:57 -91.266851* 0.0226 FIRE: 1 14:29:57 -91.266910* 0.0101 FIRE: 2 14:29:57 -91.266968* 0.0105 FIRE: 3 14:29:57 -91.267008* 0.0183 FIRE: 4 14:29:57 -91.267049* 0.0122 FIRE: 5 14:29:57 -91.267080* 0.0077 FIRE: 6 14:29:57 -91.267095* 0.0163 FIRE: 7 14:29:57 -91.267123* 0.0132 FIRE: 8 14:29:57 -91.267162* 0.0050 FIRE: 9 14:29:57 -91.267197* 0.0144 FIRE: 10 14:29:57 -91.267252* 0.0071 FIRE: 11 14:29:57 -91.267312* 0.0129 FIRE: 12 14:29:57 -91.267395* 0.0069 FIRE: 13 14:29:57 -91.267480* 0.0161 FIRE: 14 14:29:57 -91.267585* 0.0129 FIRE: 15 14:29:57 -91.267714* 0.0093 FIRE: 16 14:29:57 -91.267875* 0.0065 FIRE: 17 14:29:57 -91.268060* 0.0075 FIRE: 18 14:29:57 -91.268266* 0.0156 FIRE: 19 14:29:57 -91.268291* 0.0538 FIRE: 20 14:29:57 -91.268558* 0.0185 FIRE: 21 14:29:57 -91.268574* 0.0116 FIRE: 22 14:29:57 -91.268590* 0.0025 FIRE: 23 14:29:57 -91.268594* 0.0097 FIRE: 24 14:29:57 -91.268595* 0.0088 FIRE: 25 14:29:57 -91.268598* 0.0071 FIRE: 26 14:29:57 -91.268602* 0.0047 FIRE: 27 14:29:57 -91.268605* 0.0023 FIRE: 28 14:29:57 -91.268609* 0.0023 FIRE: 29 14:29:57 -91.268612* 0.0032 FIRE: 30 14:29:57 -91.268616* 0.0048 FIRE: 31 14:29:57 -91.268621* 0.0055 FIRE: 32 14:29:57 -91.268628* 0.0049 FIRE: 33 14:29:57 -91.268637* 0.0031 FIRE: 34 14:29:57 -91.268648* 0.0022 FIRE: 35 14:29:57 -91.268660* 0.0031 FIRE: 36 14:29:57 -91.268675* 0.0047 FIRE: 37 14:29:57 -91.268694* 0.0038 FIRE: 38 14:29:57 -91.268718* 0.0022 FIRE: 39 14:29:57 -91.268746* 0.0037 FIRE: 40 14:29:57 -91.268781* 0.0028 FIRE: 41 14:29:57 -91.268823* 0.0022 FIRE: 42 14:29:57 -91.268875* 0.0039 FIRE: 43 14:29:57 -91.268939* 0.0022 FIRE: 44 14:29:57 -91.269015* 0.0033 FIRE: 45 14:29:57 -91.269109* 0.0038 FIRE: 46 14:29:57 -91.269223* 0.0021 FIRE: 47 14:29:57 -91.269362* 0.0021 FIRE: 48 14:29:58 -91.269530* 0.0042 FIRE: 49 14:29:58 -91.269725* 0.0138 FIRE: 50 14:29:58 -91.269862* 0.0494 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.153719 Iterations: 230 Function evaluations: 458 Current VFE: -2.153719102603418 Energy of Supercell: -89.53102306698757 Unrelaxed Cell Volume: 2144.820841556364 Current Relaxed Cell Volume: 2027.8415505905614 Current Relaxation Volume: 116.97929096580265 Current Cell: [[12.88968572 0. 0. ] [ 2.82857155 12.5244119 0. ] [ 2.70836352 1.24047938 12.56129303]] ========== Loop: 20 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:30:04 -91.270247* 0.0261 FIRE: 1 14:30:04 -91.270327* 0.0127 FIRE: 2 14:30:04 -91.270407* 0.0127 FIRE: 3 14:30:04 -91.270459* 0.0220 FIRE: 4 14:30:04 -91.270510* 0.0139 FIRE: 5 14:30:04 -91.270543* 0.0089 FIRE: 6 14:30:04 -91.270557* 0.0189 FIRE: 7 14:30:04 -91.270564* 0.0163 FIRE: 8 14:30:04 -91.270577* 0.0115 FIRE: 9 14:30:04 -91.270591* 0.0064 FIRE: 10 14:30:05 -91.270604* 0.0052 FIRE: 11 14:30:05 -91.270614* 0.0066 FIRE: 12 14:30:05 -91.270624* 0.0094 FIRE: 13 14:30:05 -91.270634* 0.0096 FIRE: 14 14:30:05 -91.270646* 0.0069 FIRE: 15 14:30:05 -91.270659* 0.0038 FIRE: 16 14:30:05 -91.270671* 0.0058 FIRE: 17 14:30:05 -91.270688* 0.0075 FIRE: 18 14:30:05 -91.270712* 0.0063 FIRE: 19 14:30:05 -91.270744* 0.0033 FIRE: 20 14:30:05 -91.270778* 0.0061 FIRE: 21 14:30:05 -91.270819* 0.0053 FIRE: 22 14:30:05 -91.270869* 0.0037 FIRE: 23 14:30:05 -91.270926* 0.0064 FIRE: 24 14:30:05 -91.270999* 0.0029 FIRE: 25 14:30:05 -91.271086* 0.0052 FIRE: 26 14:30:05 -91.271190* 0.0074 FIRE: 27 14:30:05 -91.271317* 0.0052 FIRE: 28 14:30:05 -91.271471* 0.0028 FIRE: 29 14:30:05 -91.271657* 0.0028 FIRE: 30 14:30:05 -91.271882* 0.0031 FIRE: 31 14:30:05 -91.272149* 0.0114 FIRE: 32 14:30:05 -91.272267* 0.0604 FIRE: 33 14:30:05 -91.272458* 0.0250 FIRE: 34 14:30:05 -91.272478* 0.0160 FIRE: 35 14:30:05 -91.272496* 0.0022 FIRE: 36 14:30:05 -91.272497* 0.0130 FIRE: 37 14:30:05 -91.272498* 0.0119 FIRE: 38 14:30:05 -91.272502* 0.0097 FIRE: 39 14:30:05 -91.272506* 0.0067 FIRE: 40 14:30:05 -91.272509* 0.0032 FIRE: 41 14:30:05 -91.272513* 0.0022 FIRE: 42 14:30:05 -91.272516* 0.0039 FIRE: 43 14:30:05 -91.272519* 0.0059 FIRE: 44 14:30:05 -91.272523* 0.0070 FIRE: 45 14:30:05 -91.272530* 0.0067 FIRE: 46 14:30:05 -91.272539* 0.0050 FIRE: 47 14:30:05 -91.272550* 0.0022 FIRE: 48 14:30:05 -91.272561* 0.0029 FIRE: 49 14:30:05 -91.272575* 0.0056 FIRE: 50 14:30:05 -91.272593* 0.0054 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.156355 Iterations: 297 Function evaluations: 554 Loops Limit Exceeded. Structure Unstable.