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: Co hcp Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 [1.4830337991006661, 2.4217840527319012] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[ 7.415169 0. 0. ] [-3.7075845 6.42172472 0. ] [ 0. 0. 12.10892026]] Unrelaxed Cell Vector: [7.415168995503331, -3.7075844977516654, 6.421724723460622, 0.0, 0.0, 12.108920263659506] Unrelaxed Cell Energy: -86000.95048552468 Energy of Unrelaxed Cell With Vacancy: -86000.95048552468 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:34:53 -85324.514964* 100.4901 FIRE: 1 15:34:53 -85397.692101* 52.8271 FIRE: 2 15:34:53 -85402.888293* 36.3622 FIRE: 3 15:34:53 -85385.239072* 47.7133 FIRE: 4 15:34:53 -85414.878814* 15.2013 FIRE: 5 15:34:53 -85405.811995* 29.5904 FIRE: 6 15:34:53 -85409.648482* 24.6520 FIRE: 7 15:34:53 -85414.830103* 15.6280 FIRE: 8 15:34:53 -85417.907067* 4.0982 FIRE: 9 15:34:53 -85416.895610* 10.1080 FIRE: 10 15:34:53 -85417.002702* 9.7113 FIRE: 11 15:34:53 -85417.198719* 8.9350 FIRE: 12 15:34:53 -85417.450483* 7.8131 FIRE: 13 15:34:53 -85417.715575* 6.3947 FIRE: 14 15:34:53 -85417.949797* 4.7426 FIRE: 15 15:34:53 -85418.115173* 3.3204 FIRE: 16 15:34:53 -85418.187955* 2.4116 FIRE: 17 15:34:53 -85418.167646* 2.6744 FIRE: 18 15:34:53 -85418.169498* 2.6524 FIRE: 19 15:34:53 -85418.173130* 2.6089 FIRE: 20 15:34:54 -85418.178404* 2.5447 FIRE: 21 15:34:54 -85418.185118* 2.4612 FIRE: 22 15:34:54 -85418.193025* 2.3801 FIRE: 23 15:34:54 -85418.201838* 2.3012 FIRE: 24 15:34:54 -85418.211251* 2.2051 FIRE: 25 15:34:54 -85418.221986* 2.0765 FIRE: 26 15:34:54 -85418.233780* 1.9361 FIRE: 27 15:34:54 -85418.246193* 1.9803 FIRE: 28 15:34:54 -85418.258650* 2.0335 FIRE: 29 15:34:54 -85418.270644* 2.0904 FIRE: 30 15:34:54 -85418.282099* 2.1393 FIRE: 31 15:34:54 -85418.293599* 2.1623 FIRE: 32 15:34:54 -85418.306367* 2.1388 FIRE: 33 15:34:54 -85418.321737* 2.0482 FIRE: 34 15:34:54 -85418.340103* 1.8650 FIRE: 35 15:34:54 -85418.359959* 1.5839 FIRE: 36 15:34:54 -85418.377858* 1.2733 FIRE: 37 15:34:54 -85418.389694* 0.9720 FIRE: 38 15:34:54 -85418.394605* 0.8735 FIRE: 39 15:34:54 -85418.395287* 0.8442 FIRE: 40 15:34:54 -85418.396550* 0.7870 FIRE: 41 15:34:54 -85418.398217* 0.7096 FIRE: 42 15:34:54 -85418.400059* 0.6145 FIRE: 43 15:34:54 -85418.401850* 0.5068 FIRE: 44 15:34:54 -85418.403409* 0.4935 FIRE: 45 15:34:54 -85418.404649* 0.5296 FIRE: 46 15:34:54 -85418.405697* 0.5594 FIRE: 47 15:34:54 -85418.406672* 0.6228 FIRE: 48 15:34:54 -85418.407847* 0.6522 FIRE: 49 15:34:55 -85418.409559* 0.7275 FIRE: 50 15:34:55 -85418.412093* 0.8660 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.290641 Iterations: 254 Function evaluations: 505 Current VFE: 74.29064120486146 Energy of Supercell: -86000.95048552468 Unrelaxed Cell Volume: 576.6046728791176 Current Relaxed Cell Volume: 574.2913405214061 Current Relaxation Volume: 2.313332357711488 Current Cell: [[ 7.41179463e+00 0.00000000e+00 0.00000000e+00] [-3.70589777e+00 6.41880267e+00 0.00000000e+00] [ 8.63624471e-05 4.34937369e-05 1.20713229e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:35:36 -85582.656042* 2.6371 FIRE: 1 15:35:36 -85570.416460* 28.2550 FIRE: 2 15:35:36 -85576.649144* 21.8140 FIRE: 3 15:35:36 -85574.423344* 26.0799 FIRE: 4 15:35:36 -85582.353223* 6.2161 FIRE: 5 15:35:36 -85577.995091* 19.2923 FIRE: 6 15:35:36 -85579.708512* 16.0614 FIRE: 7 15:35:37 -85581.830363* 8.7868 FIRE: 8 15:35:37 -85582.746269* 1.1354 FIRE: 9 15:35:37 -85582.746809* 1.1298 FIRE: 10 15:35:37 -85582.747872* 1.1184 FIRE: 11 15:35:37 -85582.749426* 1.1011 FIRE: 12 15:35:37 -85582.751429* 1.0779 FIRE: 13 15:35:37 -85582.753830* 1.0483 FIRE: 14 15:35:38 -85582.756574* 1.0121 FIRE: 15 15:35:38 -85582.759611* 0.9690 FIRE: 16 15:35:38 -85582.763250* 0.9129 FIRE: 17 15:35:38 -85582.767538* 0.8404 FIRE: 18 15:35:38 -85582.772497* 0.7830 FIRE: 19 15:35:38 -85582.778100* 0.7945 FIRE: 20 15:35:38 -85582.784201* 0.7814 FIRE: 21 15:35:38 -85582.790392* 0.6893 FIRE: 22 15:35:39 -85582.795876* 0.6029 FIRE: 23 15:35:39 -85582.800248* 0.7567 FIRE: 24 15:35:39 -85582.804052* 0.8611 FIRE: 25 15:35:39 -85582.807547* 0.6442 FIRE: 26 15:35:39 -85582.809100* 0.5115 FIRE: 27 15:35:39 -85582.809287* 0.4989 FIRE: 28 15:35:39 -85582.809647* 0.4738 FIRE: 29 15:35:40 -85582.810158* 0.4592 FIRE: 30 15:35:40 -85582.810789* 0.4729 FIRE: 31 15:35:40 -85582.811510* 0.4953 FIRE: 32 15:35:40 -85582.812296* 0.5236 FIRE: 33 15:35:40 -85582.813126* 0.5550 FIRE: 34 15:35:40 -85582.814082* 0.5896 FIRE: 35 15:35:40 -85582.815168* 0.6179 FIRE: 36 15:35:41 -85582.816384* 0.6178 FIRE: 37 15:35:41 -85582.817696* 0.5468 FIRE: 38 15:35:41 -85582.818955* 0.3395 FIRE: 39 15:35:41 -85582.819788* 0.3486 FIRE: 40 15:35:41 -85582.819947* 0.4484 FIRE: 41 15:35:41 -85582.820020* 0.4322 FIRE: 42 15:35:41 -85582.820158* 0.4002 FIRE: 43 15:35:41 -85582.820343* 0.3535 FIRE: 44 15:35:42 -85582.820556* 0.2937 FIRE: 45 15:35:42 -85582.820771* 0.2229 FIRE: 46 15:35:42 -85582.820968* 0.1739 FIRE: 47 15:35:42 -85582.821127* 0.1472 FIRE: 48 15:35:42 -85582.821249* 0.1162 FIRE: 49 15:35:42 -85582.821321* 0.1439 FIRE: 50 15:35:42 -85582.821352* 0.2074 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.121073 Iterations: 223 Function evaluations: 448 Current VFE: 74.12107331371226 Energy of Supercell: -86000.95048552468 Unrelaxed Cell Volume: 576.6046728791176 Current Relaxed Cell Volume: 574.2891237368328 Current Relaxation Volume: 2.3155491422847945 Current Cell: [[ 7.41127236e+00 0.00000000e+00 0.00000000e+00] [-3.70563640e+00 6.41835122e+00 0.00000000e+00] [ 8.65037381e-05 4.45871118e-05 1.20729761e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:36:28 -85582.825610* 0.3938 FIRE: 1 15:36:28 -85582.484998* 7.3102 FIRE: 2 15:36:28 -85553.148847* 53.9731 FIRE: 3 15:36:28 -85560.535432* 44.0942 FIRE: 4 15:36:28 -85581.840343* 10.8746 FIRE: 5 15:36:28 -85570.118794* 31.4688 FIRE: 6 15:36:28 -85574.660878* 25.4131 FIRE: 7 15:36:28 -85580.314251* 14.5818 FIRE: 8 15:36:28 -85582.812413* 1.0375 FIRE: 9 15:36:28 -85582.812768* 1.0174 FIRE: 10 15:36:28 -85582.813453* 0.9780 FIRE: 11 15:36:29 -85582.814422* 0.9208 FIRE: 12 15:36:29 -85582.815611* 0.8483 FIRE: 13 15:36:29 -85582.816943* 0.8010 FIRE: 14 15:36:29 -85582.818337* 0.7454 FIRE: 15 15:36:29 -85582.819706* 0.6608 FIRE: 16 15:36:29 -85582.821101* 0.5519 FIRE: 17 15:36:29 -85582.822430* 0.4300 FIRE: 18 15:36:29 -85582.823574* 0.2984 FIRE: 19 15:36:29 -85582.824412* 0.2288 FIRE: 20 15:36:29 -85582.824841* 0.2217 FIRE: 21 15:36:29 -85582.824856* 0.3744 FIRE: 22 15:36:29 -85582.824878* 0.3702 FIRE: 23 15:36:29 -85582.824923* 0.3617 FIRE: 24 15:36:30 -85582.824987* 0.3493 FIRE: 25 15:36:30 -85582.825069* 0.3329 FIRE: 26 15:36:30 -85582.825165* 0.3127 FIRE: 27 15:36:30 -85582.825272* 0.2892 FIRE: 28 15:36:30 -85582.825385* 0.2627 FIRE: 29 15:36:30 -85582.825515* 0.2303 FIRE: 30 15:36:30 -85582.825656* 0.2089 FIRE: 31 15:36:30 -85582.825804* 0.1967 FIRE: 32 15:36:30 -85582.825952* 0.1911 FIRE: 33 15:36:30 -85582.826097* 0.1946 FIRE: 34 15:36:30 -85582.826238* 0.2062 FIRE: 35 15:36:30 -85582.826391* 0.2196 FIRE: 36 15:36:31 -85582.826579* 0.2251 FIRE: 37 15:36:31 -85582.826830* 0.2242 FIRE: 38 15:36:31 -85582.827161* 0.2169 FIRE: 39 15:36:31 -85582.827547* 0.1847 FIRE: 40 15:36:31 -85582.827905* 0.1408 FIRE: 41 15:36:31 -85582.828114* 0.1802 FIRE: 42 15:36:31 -85582.828144* 0.1781 FIRE: 43 15:36:31 -85582.828160* 0.1703 FIRE: 44 15:36:31 -85582.828188* 0.1552 FIRE: 45 15:36:31 -85582.828225* 0.1333 FIRE: 46 15:36:31 -85582.828263* 0.1063 FIRE: 47 15:36:31 -85582.828296* 0.0755 FIRE: 48 15:36:32 -85582.828320* 0.0433 FIRE: 49 15:36:32 -85582.828331* 0.0357 FIRE: 50 15:36:32 -85582.828332* 0.0604 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.115483 Iterations: 178 Function evaluations: 382 Current VFE: 74.11548293140368 Energy of Supercell: -86000.95048552468 Unrelaxed Cell Volume: 576.6046728791176 Current Relaxed Cell Volume: 574.2891523491371 Current Relaxation Volume: 2.3155205299805175 Current Cell: [[ 7.41089609e+00 0.00000000e+00 0.00000000e+00] [-3.70544734e+00 6.41802489e+00 0.00000000e+00] [ 8.59668826e-05 4.55945430e-05 1.20742035e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:37:01 -85582.831201* 0.3298 FIRE: 1 15:37:01 -85582.518310* 6.2398 FIRE: 2 15:37:01 -85551.715374* 51.5024 FIRE: 3 15:37:01 -85561.948919* 39.8864 FIRE: 4 15:37:01 -85581.946846* 8.3548 FIRE: 5 15:37:01 -85570.772751* 30.2939 FIRE: 6 15:37:01 -85575.090312* 24.7716 FIRE: 7 15:37:01 -85580.454809* 13.9860 FIRE: 8 15:37:02 -85582.818199* 0.7642 FIRE: 9 15:37:02 -85582.818450* 0.7543 FIRE: 10 15:37:02 -85582.818937* 0.7344 FIRE: 11 15:37:02 -85582.819629* 0.7076 FIRE: 12 15:37:02 -85582.820490* 0.7352 FIRE: 13 15:37:02 -85582.821477* 0.7618 FIRE: 14 15:37:02 -85582.822550* 0.7816 FIRE: 15 15:37:02 -85582.823670* 0.7870 FIRE: 16 15:37:02 -85582.824926* 0.7654 FIRE: 17 15:37:02 -85582.826277* 0.6970 FIRE: 18 15:37:02 -85582.827630* 0.5466 FIRE: 19 15:37:02 -85582.828788* 0.3845 FIRE: 20 15:37:02 -85582.829569* 0.4245 FIRE: 21 15:37:03 -85582.829950* 0.4438 FIRE: 22 15:37:03 -85582.830016* 0.4690 FIRE: 23 15:37:03 -85582.830065* 0.4606 FIRE: 24 15:37:03 -85582.830160* 0.4439 FIRE: 25 15:37:03 -85582.830294* 0.4194 FIRE: 26 15:37:03 -85582.830460* 0.3877 FIRE: 27 15:37:03 -85582.830647* 0.3496 FIRE: 28 15:37:03 -85582.830846* 0.3062 FIRE: 29 15:37:03 -85582.831044* 0.2590 FIRE: 30 15:37:03 -85582.831250* 0.2045 FIRE: 31 15:37:03 -85582.831450* 0.1451 FIRE: 32 15:37:03 -85582.831623* 0.0989 FIRE: 33 15:37:04 -85582.831752* 0.1003 FIRE: 34 15:37:04 -85582.831826* 0.1126 FIRE: 35 15:37:04 -85582.831853* 0.1378 FIRE: 36 15:37:04 -85582.831858* 0.1360 FIRE: 37 15:37:04 -85582.831869* 0.1324 FIRE: 38 15:37:04 -85582.831884* 0.1270 FIRE: 39 15:37:04 -85582.831903* 0.1200 FIRE: 40 15:37:04 -85582.831926* 0.1114 FIRE: 41 15:37:04 -85582.831950* 0.1055 FIRE: 42 15:37:04 -85582.831977* 0.1000 FIRE: 43 15:37:04 -85582.832006* 0.0934 FIRE: 44 15:37:05 -85582.832038* 0.0857 FIRE: 45 15:37:05 -85582.832072* 0.0771 FIRE: 46 15:37:05 -85582.832104* 0.0678 FIRE: 47 15:37:05 -85582.832133* 0.0585 FIRE: 48 15:37:05 -85582.832160* 0.0500 FIRE: 49 15:37:05 -85582.832184* 0.0609 FIRE: 50 15:37:05 -85582.832208* 0.0704 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.113782 Iterations: 178 Function evaluations: 382 Current VFE: 74.11378168100782 Energy of Supercell: -86000.95048552468 Unrelaxed Cell Volume: 576.6046728791176 Current Relaxed Cell Volume: 574.2891202818191 Current Relaxation Volume: 2.315552597298506 Current Cell: [[ 7.41070711e+00 0.00000000e+00 0.00000000e+00] [-3.70535258e+00 6.41786108e+00 0.00000000e+00] [ 8.65027237e-05 4.65750802e-05 1.20748189e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:37:41 -85582.832902* 0.1193 FIRE: 1 15:37:41 -85582.759204* 2.6996 FIRE: 2 15:37:41 -85574.086329* 26.5631 FIRE: 3 15:37:41 -85541.192798* 56.0478 FIRE: 4 15:37:41 -85581.185478* 11.4074 FIRE: 5 15:37:41 -85558.757569* 42.4282 FIRE: 6 15:37:41 -85567.433213* 33.9250 FIRE: 7 15:37:41 -85578.159143* 18.6625 FIRE: 8 15:37:41 -85582.825782* 0.5286 FIRE: 9 15:37:42 -85582.825997* 0.5230 FIRE: 10 15:37:42 -85582.826394* 0.5119 FIRE: 11 15:37:42 -85582.826913* 0.4953 FIRE: 12 15:37:42 -85582.827478* 0.4732 FIRE: 13 15:37:42 -85582.828015* 0.4453 FIRE: 14 15:37:42 -85582.828468* 0.4116 FIRE: 15 15:37:42 -85582.828817* 0.3719 FIRE: 16 15:37:42 -85582.829108* 0.3667 FIRE: 17 15:37:42 -85582.829391* 0.4283 FIRE: 18 15:37:42 -85582.829752* 0.4830 FIRE: 19 15:37:43 -85582.830268* 0.5181 FIRE: 20 15:37:43 -85582.830945* 0.5097 FIRE: 21 15:37:43 -85582.831655* 0.4328 FIRE: 22 15:37:43 -85582.832161* 0.2593 FIRE: 23 15:37:43 -85582.832300* 0.2357 FIRE: 24 15:37:43 -85582.832341* 0.2260 FIRE: 25 15:37:43 -85582.832416* 0.2071 FIRE: 26 15:37:43 -85582.832511* 0.1804 FIRE: 27 15:37:43 -85582.832610* 0.1555 FIRE: 28 15:37:44 -85582.832699* 0.1396 FIRE: 29 15:37:44 -85582.832768* 0.1210 FIRE: 30 15:37:44 -85582.832816* 0.1308 FIRE: 31 15:37:44 -85582.832854* 0.1416 FIRE: 32 15:37:44 -85582.832893* 0.1395 FIRE: 33 15:37:44 -85582.832942* 0.1197 FIRE: 34 15:37:44 -85582.833002* 0.0807 FIRE: 35 15:37:44 -85582.833057* 0.0648 FIRE: 36 15:37:45 -85582.833080* 0.0613 FIRE: 37 15:37:45 -85582.833081* 0.0604 FIRE: 38 15:37:45 -85582.833083* 0.0586 FIRE: 39 15:37:45 -85582.833087* 0.0561 FIRE: 40 15:37:45 -85582.833091* 0.0527 FIRE: 41 15:37:45 -85582.833096* 0.0486 FIRE: 42 15:37:45 -85582.833101* 0.0438 FIRE: 43 15:37:45 -85582.833107* 0.0385 FIRE: 44 15:37:46 -85582.833113* 0.0332 FIRE: 45 15:37:46 -85582.833119* 0.0274 FIRE: 46 15:37:46 -85582.833126* 0.0237 FIRE: 47 15:37:46 -85582.833132* 0.0200 FIRE: 48 15:37:46 -85582.833137* 0.0164 FIRE: 49 15:37:46 -85582.833142* 0.0188 FIRE: 50 15:37:46 -85582.833146* 0.0250 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.113476 Iterations: 170 Function evaluations: 369 Current VFE: 74.11347580012807 Energy of Supercell: -86000.95048552468 Unrelaxed Cell Volume: 576.6046728791176 Current Relaxed Cell Volume: 574.2890877984262 Current Relaxation Volume: 2.3155850806914486 Current Cell: [[ 7.41064954e+00 0.00000000e+00 0.00000000e+00] [-3.70532445e+00 6.41781134e+00 0.00000000e+00] [ 8.57126491e-05 4.77286720e-05 1.20750057e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:38:20 -85582.833208* 0.0566 FIRE: 1 15:38:20 -85582.826887* 1.1067 FIRE: 2 15:38:20 -85582.249481* 7.2212 FIRE: 3 15:38:20 -85580.124627* 14.4318 FIRE: 4 15:38:20 -85582.722505* 3.0840 FIRE: 5 15:38:20 -85581.231364* 12.0123 FIRE: 6 15:38:20 -85581.803809* 9.3670 FIRE: 7 15:38:20 -85582.519059* 5.7897 FIRE: 8 15:38:20 -85582.830430* 0.3394 FIRE: 9 15:38:21 -85582.830478* 0.3450 FIRE: 10 15:38:21 -85582.830571* 0.3559 FIRE: 11 15:38:21 -85582.830701* 0.3712 FIRE: 12 15:38:21 -85582.830858* 0.3897 FIRE: 13 15:38:21 -85582.831034* 0.4095 FIRE: 14 15:38:21 -85582.831223* 0.4282 FIRE: 15 15:38:21 -85582.831421* 0.4426 FIRE: 16 15:38:21 -85582.831651* 0.4494 FIRE: 17 15:38:21 -85582.831922* 0.4419 FIRE: 18 15:38:21 -85582.832236* 0.4080 FIRE: 19 15:38:21 -85582.832575* 0.3301 FIRE: 20 15:38:21 -85582.832878* 0.1994 FIRE: 21 15:38:22 -85582.833027* 0.0818 FIRE: 22 15:38:22 -85582.832978* 0.2162 FIRE: 23 15:38:22 -85582.832986* 0.2106 FIRE: 24 15:38:22 -85582.833003* 0.1996 FIRE: 25 15:38:22 -85582.833025* 0.1835 FIRE: 26 15:38:22 -85582.833052* 0.1630 FIRE: 27 15:38:22 -85582.833080* 0.1387 FIRE: 28 15:38:22 -85582.833108* 0.1116 FIRE: 29 15:38:22 -85582.833133* 0.0830 FIRE: 30 15:38:22 -85582.833157* 0.0666 FIRE: 31 15:38:22 -85582.833178* 0.0607 FIRE: 32 15:38:22 -85582.833195* 0.0493 FIRE: 33 15:38:22 -85582.833207* 0.0562 FIRE: 34 15:38:23 -85582.833214* 0.0735 FIRE: 35 15:38:23 -85582.833214* 0.0791 FIRE: 36 15:38:23 -85582.833215* 0.0778 FIRE: 37 15:38:23 -85582.833216* 0.0752 FIRE: 38 15:38:23 -85582.833219* 0.0715 FIRE: 39 15:38:23 -85582.833221* 0.0666 FIRE: 40 15:38:23 -85582.833225* 0.0609 FIRE: 41 15:38:23 -85582.833228* 0.0555 FIRE: 42 15:38:23 -85582.833232* 0.0496 FIRE: 43 15:38:23 -85582.833236* 0.0424 FIRE: 44 15:38:23 -85582.833240* 0.0340 FIRE: 45 15:38:23 -85582.833244* 0.0245 FIRE: 46 15:38:24 -85582.833247* 0.0201 FIRE: 47 15:38:24 -85582.833250* 0.0175 FIRE: 48 15:38:24 -85582.833251* 0.0147 FIRE: 49 15:38:24 -85582.833253* 0.0232 FIRE: 50 15:38:24 -85582.833255* 0.0288 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.113413 Iterations: 160 Function evaluations: 364 Current VFE: 74.11341270907724 Energy of Supercell: -86000.95048552468 Unrelaxed Cell Volume: 576.6046728791176 Current Relaxed Cell Volume: 574.2890903138835 Current Relaxation Volume: 2.315582565234081 Current Cell: [[ 7.41061939e+00 0.00000000e+00 0.00000000e+00] [-3.70531004e+00 6.41778556e+00 0.00000000e+00] [ 8.53373212e-05 4.88750445e-05 1.20751033e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:38:53 -85582.833271* 0.0358 FIRE: 1 15:38:53 -85582.830404* 0.6291 FIRE: 2 15:38:53 -85582.574776* 5.7517 FIRE: 3 15:38:53 -85581.530139* 10.3300 FIRE: 4 15:38:53 -85582.773696* 2.3913 FIRE: 5 15:38:53 -85582.071336* 8.2326 FIRE: 6 15:38:53 -85582.349673* 6.8054 FIRE: 7 15:38:53 -85582.691923* 3.3926 FIRE: 8 15:38:54 -85582.831078* 0.5800 FIRE: 9 15:38:54 -85582.831171* 0.5668 FIRE: 10 15:38:54 -85582.831346* 0.5408 FIRE: 11 15:38:54 -85582.831580* 0.5026 FIRE: 12 15:38:54 -85582.831846* 0.4534 FIRE: 13 15:38:54 -85582.832115* 0.3948 FIRE: 14 15:38:54 -85582.832360* 0.3288 FIRE: 15 15:38:54 -85582.832566* 0.2618 FIRE: 16 15:38:54 -85582.832741* 0.2373 FIRE: 17 15:38:55 -85582.832877* 0.1876 FIRE: 18 15:38:55 -85582.832977* 0.1387 FIRE: 19 15:38:55 -85582.833046* 0.1355 FIRE: 20 15:38:55 -85582.833073* 0.1103 FIRE: 21 15:38:55 -85582.833078* 0.1083 FIRE: 22 15:38:55 -85582.833087* 0.1045 FIRE: 23 15:38:55 -85582.833100* 0.0988 FIRE: 24 15:38:55 -85582.833115* 0.0916 FIRE: 25 15:38:55 -85582.833132* 0.0830 FIRE: 26 15:38:55 -85582.833149* 0.0774 FIRE: 27 15:38:56 -85582.833165* 0.0779 FIRE: 28 15:38:56 -85582.833182* 0.0772 FIRE: 29 15:38:56 -85582.833197* 0.0741 FIRE: 30 15:38:56 -85582.833211* 0.0674 FIRE: 31 15:38:56 -85582.833223* 0.0558 FIRE: 32 15:38:56 -85582.833234* 0.0492 FIRE: 33 15:38:56 -85582.833243* 0.0509 FIRE: 34 15:38:56 -85582.833251* 0.0463 FIRE: 35 15:38:56 -85582.833255* 0.0462 FIRE: 36 15:38:57 -85582.833257* 0.0680 FIRE: 37 15:38:57 -85582.833258* 0.0664 FIRE: 38 15:38:57 -85582.833259* 0.0631 FIRE: 39 15:38:57 -85582.833262* 0.0584 FIRE: 40 15:38:57 -85582.833265* 0.0524 FIRE: 41 15:38:57 -85582.833268* 0.0452 FIRE: 42 15:38:57 -85582.833272* 0.0372 FIRE: 43 15:38:57 -85582.833275* 0.0286 FIRE: 44 15:38:57 -85582.833278* 0.0211 FIRE: 45 15:38:57 -85582.833281* 0.0189 FIRE: 46 15:38:58 -85582.833284* 0.0154 FIRE: 47 15:38:58 -85582.833286* 0.0123 FIRE: 48 15:38:58 -85582.833287* 0.0183 FIRE: 49 15:38:58 -85582.833287* 0.0224 FIRE: 50 15:38:58 -85582.833287* 0.0221 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.113386 Iterations: 159 Function evaluations: 358 Current VFE: 74.11338614454144 Energy of Supercell: -86000.95048552468 Unrelaxed Cell Volume: 576.6046728791176 Current Relaxed Cell Volume: 574.2890961598531 Current Relaxation Volume: 2.315576719264527 Current Cell: [[ 7.41059630e+00 0.00000000e+00 0.00000000e+00] [-3.70529798e+00 6.41776496e+00 0.00000000e+00] [ 8.54453094e-05 5.00168362e-05 1.20751798e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:39:32 -85582.833297* 0.0220 FIRE: 1 15:39:32 -85582.831844* 0.4603 FIRE: 2 15:39:32 -85582.718147* 4.2122 FIRE: 3 15:39:32 -85582.237191* 7.2220 FIRE: 4 15:39:32 -85582.808054* 1.6959 FIRE: 5 15:39:32 -85582.477847* 5.9297 FIRE: 6 15:39:33 -85582.608617* 4.5305 FIRE: 7 15:39:33 -85582.767396* 2.3292 FIRE: 8 15:39:33 -85582.831484* 0.4952 FIRE: 9 15:39:33 -85582.831556* 0.4841 FIRE: 10 15:39:33 -85582.831691* 0.4624 FIRE: 11 15:39:33 -85582.831875* 0.4304 FIRE: 12 15:39:33 -85582.832089* 0.3894 FIRE: 13 15:39:33 -85582.832311* 0.3405 FIRE: 14 15:39:33 -85582.832522* 0.2962 FIRE: 15 15:39:33 -85582.832710* 0.2784 FIRE: 16 15:39:33 -85582.832879* 0.2432 FIRE: 17 15:39:33 -85582.833016* 0.1824 FIRE: 18 15:39:34 -85582.833108* 0.1092 FIRE: 19 15:39:34 -85582.833153* 0.0965 FIRE: 20 15:39:34 -85582.833146* 0.1004 FIRE: 21 15:39:34 -85582.833149* 0.1000 FIRE: 22 15:39:34 -85582.833155* 0.0993 FIRE: 23 15:39:34 -85582.833164* 0.0981 FIRE: 24 15:39:34 -85582.833174* 0.0964 FIRE: 25 15:39:34 -85582.833187* 0.0941 FIRE: 26 15:39:34 -85582.833200* 0.0910 FIRE: 27 15:39:35 -85582.833213* 0.0869 FIRE: 28 15:39:35 -85582.833227* 0.0811 FIRE: 29 15:39:35 -85582.833240* 0.0728 FIRE: 30 15:39:35 -85582.833253* 0.0612 FIRE: 31 15:39:35 -85582.833264* 0.0453 FIRE: 32 15:39:35 -85582.833273* 0.0354 FIRE: 33 15:39:35 -85582.833278* 0.0376 FIRE: 34 15:39:35 -85582.833279* 0.0362 FIRE: 35 15:39:35 -85582.833280* 0.0359 FIRE: 36 15:39:35 -85582.833280* 0.0351 FIRE: 37 15:39:36 -85582.833281* 0.0340 FIRE: 38 15:39:36 -85582.833282* 0.0326 FIRE: 39 15:39:36 -85582.833283* 0.0308 FIRE: 40 15:39:36 -85582.833285* 0.0288 FIRE: 41 15:39:36 -85582.833286* 0.0266 FIRE: 42 15:39:36 -85582.833288* 0.0239 FIRE: 43 15:39:36 -85582.833290* 0.0209 FIRE: 44 15:39:36 -85582.833292* 0.0174 FIRE: 45 15:39:36 -85582.833294* 0.0155 FIRE: 46 15:39:37 -85582.833296* 0.0152 FIRE: 47 15:39:37 -85582.833298* 0.0144 FIRE: 48 15:39:37 -85582.833299* 0.0129 FIRE: 49 15:39:37 -85582.833301* 0.0173 FIRE: 50 15:39:37 -85582.833302* 0.0205 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.113378 Iterations: 193 Function evaluations: 400 Current VFE: 74.11337823275244 Energy of Supercell: -86000.95048552468 Unrelaxed Cell Volume: 576.6046728791176 Current Relaxed Cell Volume: 574.2890907895611 Current Relaxation Volume: 2.3155820895565284 Current Cell: [[ 7.41058334e+00 0.00000000e+00 0.00000000e+00] [-3.70529156e+00 6.41775437e+00 0.00000000e+00] [ 8.45284912e-05 5.15161001e-05 1.20752208e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:40:19 -85582.833305* 0.0116 FIRE: 1 15:40:19 -85582.832704* 0.2453 FIRE: 2 15:40:19 -85582.810608* 1.7985 FIRE: 3 15:40:19 -85582.746007* 2.8292 FIRE: 4 15:40:19 -85582.830422* 0.6446 FIRE: 5 15:40:19 -85582.777562* 2.3045 FIRE: 6 15:40:19 -85582.798295* 1.8593 FIRE: 7 15:40:19 -85582.823490* 1.0883 FIRE: 8 15:40:19 -85582.833137* 0.2024 FIRE: 9 15:40:19 -85582.833150* 0.1958 FIRE: 10 15:40:19 -85582.833173* 0.1828 FIRE: 11 15:40:19 -85582.833202* 0.1640 FIRE: 12 15:40:19 -85582.833232* 0.1402 FIRE: 13 15:40:20 -85582.833258* 0.1122 FIRE: 14 15:40:20 -85582.833275* 0.0814 FIRE: 15 15:40:20 -85582.833283* 0.0496 FIRE: 16 15:40:20 -85582.833282* 0.0574 FIRE: 17 15:40:20 -85582.833282* 0.0568 FIRE: 18 15:40:20 -85582.833283* 0.0557 FIRE: 19 15:40:20 -85582.833284* 0.0541 FIRE: 20 15:40:20 -85582.833286* 0.0519 FIRE: 21 15:40:20 -85582.833288* 0.0493 FIRE: 22 15:40:20 -85582.833290* 0.0462 FIRE: 23 15:40:20 -85582.833292* 0.0427 FIRE: 24 15:40:20 -85582.833294* 0.0385 FIRE: 25 15:40:20 -85582.833296* 0.0335 FIRE: 26 15:40:21 -85582.833298* 0.0313 FIRE: 27 15:40:21 -85582.833300* 0.0332 FIRE: 28 15:40:21 -85582.833301* 0.0344 FIRE: 29 15:40:21 -85582.833302* 0.0342 FIRE: 30 15:40:21 -85582.833303* 0.0321 FIRE: 31 15:40:21 -85582.833304* 0.0276 FIRE: 32 15:40:21 -85582.833306* 0.0206 FIRE: 33 15:40:21 -85582.833307* 0.0198 FIRE: 34 15:40:21 -85582.833309* 0.0161 FIRE: 35 15:40:21 -85582.833309* 0.0146 FIRE: 36 15:40:21 -85582.833309* 0.0143 FIRE: 37 15:40:21 -85582.833309* 0.0138 FIRE: 38 15:40:21 -85582.833309* 0.0131 FIRE: 39 15:40:22 -85582.833309* 0.0121 FIRE: 40 15:40:22 -85582.833309* 0.0109 FIRE: 41 15:40:22 -85582.833310* 0.0096 FIRE: 42 15:40:22 -85582.833310* 0.0082 FIRE: 43 15:40:22 -85582.833310* 0.0073 FIRE: 44 15:40:22 -85582.833310* 0.0063 FIRE: 45 15:40:22 -85582.833310* 0.0051 FIRE: 46 15:40:22 -85582.833311* 0.0038 FIRE: 47 15:40:22 -85582.833311* 0.0029 FIRE: 48 15:40:22 -85582.833311* 0.0039 FIRE: 49 15:40:22 -85582.833311* 0.0051 FIRE: 50 15:40:22 -85582.833311* 0.0051 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.113372 Iterations: 220 Function evaluations: 447 Current VFE: 74.11337219747656 Energy of Supercell: -86000.95048552468 Unrelaxed Cell Volume: 576.6046728791176 Current Relaxed Cell Volume: 574.2890911748158 Current Relaxation Volume: 2.3155817043018487 Current Cell: [[ 7.41058351e+00 0.00000000e+00 0.00000000e+00] [-3.70529136e+00 6.41775390e+00 0.00000000e+00] [ 3.37654415e-05 2.11779549e-05 1.20752214e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:41:04 -85582.833311* 0.0057 FIRE: 1 15:41:04 -85582.833264* 0.0819 FIRE: 2 15:41:04 -85582.832657* 0.3796 FIRE: 3 15:41:05 -85582.832809* 0.3024 FIRE: 4 15:41:05 -85582.833284* 0.0925 FIRE: 5 15:41:05 -85582.833010* 0.1777 FIRE: 6 15:41:05 -85582.833123* 0.1405 FIRE: 7 15:41:05 -85582.833260* 0.0741 FIRE: 8 15:41:05 -85582.833311* 0.0168 FIRE: 9 15:41:05 -85582.833311* 0.0163 FIRE: 10 15:41:05 -85582.833311* 0.0151 FIRE: 11 15:41:05 -85582.833311* 0.0135 FIRE: 12 15:41:05 -85582.833311* 0.0114 FIRE: 13 15:41:05 -85582.833312* 0.0090 FIRE: 14 15:41:05 -85582.833312* 0.0064 FIRE: 15 15:41:06 -85582.833312* 0.0037 FIRE: 16 15:41:06 -85582.833312* 0.0042 FIRE: 17 15:41:06 -85582.833312* 0.0041 FIRE: 18 15:41:06 -85582.833312* 0.0040 FIRE: 19 15:41:06 -85582.833312* 0.0039 FIRE: 20 15:41:06 -85582.833312* 0.0038 FIRE: 21 15:41:06 -85582.833312* 0.0036 FIRE: 22 15:41:06 -85582.833312* 0.0033 FIRE: 23 15:41:06 -85582.833312* 0.0031 FIRE: 24 15:41:06 -85582.833312* 0.0028 FIRE: 25 15:41:06 -85582.833312* 0.0024 FIRE: 26 15:41:06 -85582.833312* 0.0025 FIRE: 27 15:41:07 -85582.833312* 0.0027 FIRE: 28 15:41:07 -85582.833312* 0.0029 FIRE: 29 15:41:07 -85582.833312* 0.0029 FIRE: 30 15:41:07 -85582.833312* 0.0028 FIRE: 31 15:41:07 -85582.833312* 0.0025 FIRE: 32 15:41:07 -85582.833312* 0.0021 FIRE: 33 15:41:07 -85582.833312* 0.0018 FIRE: 34 15:41:07 -85582.833312* 0.0012 FIRE: 35 15:41:07 -85582.833312* 0.0009 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.113372 Iterations: 181 Function evaluations: 394 Current VFE: 74.11337159147661 Energy of Supercell: -86000.95048552468 Unrelaxed Cell Volume: 576.6046728791176 Current Relaxed Cell Volume: 574.2890963880606 Current Relaxation Volume: 2.3155764910570724 Current Cell: [[ 7.41058380e+00 0.00000000e+00 0.00000000e+00] [-3.70529151e+00 6.41775403e+00 0.00000000e+00] [ 1.81929343e-05 2.29006746e-05 1.20752208e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:41:38 -85582.833312* 0.0015 FIRE: 1 15:41:38 -85582.833310* 0.0249 FIRE: 2 15:41:38 -85582.833194* 0.1577 FIRE: 3 15:41:38 -85582.832747* 0.2609 FIRE: 4 15:41:38 -85582.833297* 0.0499 FIRE: 5 15:41:38 -85582.832940* 0.2035 FIRE: 6 15:41:38 -85582.833080* 0.1583 FIRE: 7 15:41:39 -85582.833248* 0.0822 FIRE: 8 15:41:39 -85582.833311* 0.0116 FIRE: 9 15:41:39 -85582.833311* 0.0110 FIRE: 10 15:41:39 -85582.833311* 0.0100 FIRE: 11 15:41:39 -85582.833312* 0.0084 FIRE: 12 15:41:39 -85582.833312* 0.0065 FIRE: 13 15:41:39 -85582.833312* 0.0043 FIRE: 14 15:41:39 -85582.833312* 0.0019 FIRE: 15 15:41:39 -85582.833312* 0.0017 FIRE: 16 15:41:39 -85582.833312* 0.0017 FIRE: 17 15:41:39 -85582.833312* 0.0017 FIRE: 18 15:41:39 -85582.833312* 0.0016 FIRE: 19 15:41:40 -85582.833312* 0.0015 FIRE: 20 15:41:40 -85582.833312* 0.0015 FIRE: 21 15:41:40 -85582.833312* 0.0014 FIRE: 22 15:41:40 -85582.833312* 0.0013 FIRE: 23 15:41:40 -85582.833312* 0.0011 FIRE: 24 15:41:40 -85582.833312* 0.0010 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.113372 Iterations: 168 Function evaluations: 365 Current VFE: 74.11337154496869 Energy of Supercell: -86000.95048552468 Unrelaxed Cell Volume: 576.6046728791176 Current Relaxed Cell Volume: 574.289090719821 Current Relaxation Volume: 2.315582159296582 Current Cell: [[ 7.41058329e+00 0.00000000e+00 0.00000000e+00] [-3.70529126e+00 6.41775486e+00 0.00000000e+00] [ 1.99791227e-05 1.93948232e-05 1.20752199e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:42:09 -85582.833312* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.113372 Iterations: 154 Function evaluations: 337 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:42:36 -85582.833312* 0.0010 FIRE: 1 15:42:36 -85582.833303* 0.0297 FIRE: 2 15:42:36 -85582.832012* 0.3633 FIRE: 3 15:42:37 -85582.826028* 0.8858 FIRE: 4 15:42:37 -85582.833123* 0.1494 FIRE: 5 15:42:37 -85582.828461* 0.7509 FIRE: 6 15:42:37 -85582.830299* 0.5929 FIRE: 7 15:42:37 -85582.832500* 0.2985 FIRE: 8 15:42:37 -85582.833297* 0.0509 FIRE: 9 15:42:37 -85582.833298* 0.0486 FIRE: 10 15:42:37 -85582.833301* 0.0442 FIRE: 11 15:42:37 -85582.833304* 0.0379 FIRE: 12 15:42:37 -85582.833307* 0.0299 FIRE: 13 15:42:38 -85582.833310* 0.0207 FIRE: 14 15:42:38 -85582.833311* 0.0107 FIRE: 15 15:42:38 -85582.833311* 0.0095 FIRE: 16 15:42:38 -85582.833311* 0.0094 FIRE: 17 15:42:38 -85582.833311* 0.0093 FIRE: 18 15:42:38 -85582.833311* 0.0090 FIRE: 19 15:42:38 -85582.833311* 0.0087 FIRE: 20 15:42:38 -85582.833312* 0.0084 Optimization terminated successfully. Current function value: 74.113372 Iterations: 199 Function evaluations: 454 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 74.1133720476937 Vacancy Formation Energy (unrelaxed): 332.43171947755036 Unrelaxed Cell Volume: 576.6046728791176 Relaxed Cell Volume: 574.289090719821 Relaxation Volume: 2.315582159296582 Relaxed Cell Vector: [7.410583195412797, -3.7052914738153553, 6.417754017896843, 1.9931104193683306e-05, 1.900506926364999e-05, 12.075221672696744] Unrelaxed Cell Vector: [7.415168995503331, -3.7075844977516654, 6.421724723460622, 0.0, 0.0, 12.108920263659506] Relaxed Cell: [[ 7.41058320e+00 0.00000000e+00 0.00000000e+00] [-3.70529147e+00 6.41775402e+00 0.00000000e+00] [ 1.99311042e-05 1.90050693e-05 1.20752217e+01]] Unrelaxed Cell: [[ 7.415169 0. 0. ] [-3.7075845 6.42172472 0. ] [ 0. 0. 12.10892026]] Supercell Size: 6 Unrelaxed Cell: [[ 8.89820279 0. 0. ] [-4.4491014 7.70606967 0. ] [ 0. 0. 14.53070432]] Unrelaxed Cell Vector: [8.898202794603996, -4.449101397301998, 7.706069668152747, 0.0, 0.0, 14.530704316391407] Unrelaxed Cell Energy: -148609.6424391508 Energy of Unrelaxed Cell With Vacancy: -148609.6424391508 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:42:57 -147996.556107* 91.6451 FIRE: 1 15:42:57 -148067.670595* 56.0726 FIRE: 2 15:42:57 -148060.284100* 38.8602 FIRE: 3 15:42:57 -148068.736160* 34.4198 FIRE: 4 15:42:57 -148091.548188* 9.8134 FIRE: 5 15:42:58 -148078.222458* 27.3583 FIRE: 6 15:42:58 -148083.647273* 22.7375 FIRE: 7 15:42:58 -148090.464968* 13.1388 FIRE: 8 15:42:58 -148093.226918* 5.5773 FIRE: 9 15:42:58 -148093.239842* 5.5448 FIRE: 10 15:42:58 -148093.265023* 5.4798 FIRE: 11 15:42:58 -148093.301232* 5.3811 FIRE: 12 15:42:58 -148093.346872* 5.2515 FIRE: 13 15:42:58 -148093.400138* 5.0980 FIRE: 14 15:42:58 -148093.459092* 5.0047 FIRE: 15 15:42:58 -148093.521507* 4.7014 FIRE: 16 15:42:58 -148093.592819* 4.4349 FIRE: 17 15:42:58 -148093.673965* 4.1112 FIRE: 18 15:42:58 -148093.766101* 3.7258 FIRE: 19 15:42:58 -148093.869289* 3.2934 FIRE: 20 15:42:58 -148093.981432* 4.5346 FIRE: 21 15:42:58 -148094.093850* 4.6816 FIRE: 22 15:42:58 -148094.185145* 2.6771 FIRE: 23 15:42:58 -148094.241508* 1.3774 FIRE: 24 15:42:58 -148094.272245* 1.3206 FIRE: 25 15:42:58 -148094.279847* 2.7619 FIRE: 26 15:42:58 -148094.282329* 2.8001 FIRE: 27 15:42:58 -148094.287224* 2.8188 FIRE: 28 15:42:58 -148094.294277* 2.7493 FIRE: 29 15:42:58 -148094.303007* 2.5246 FIRE: 30 15:42:58 -148094.312414* 1.9568 FIRE: 31 15:42:59 -148094.321179* 1.3453 FIRE: 32 15:42:59 -148094.328910* 0.9164 FIRE: 33 15:42:59 -148094.336142* 0.7934 FIRE: 34 15:42:59 -148094.342373* 0.7011 FIRE: 35 15:42:59 -148094.347493* 0.6436 FIRE: 36 15:42:59 -148094.351740* 0.6276 FIRE: 37 15:42:59 -148094.355048* 0.6269 FIRE: 38 15:42:59 -148094.357170* 0.6102 FIRE: 39 15:42:59 -148094.357966* 0.5715 FIRE: 40 15:42:59 -148094.358202* 0.5691 FIRE: 41 15:42:59 -148094.358663* 0.5644 FIRE: 42 15:42:59 -148094.359323* 0.5576 FIRE: 43 15:42:59 -148094.360149* 0.5490 FIRE: 44 15:42:59 -148094.361103* 0.5391 FIRE: 45 15:42:59 -148094.362147* 0.5313 FIRE: 46 15:42:59 -148094.363245* 0.5149 FIRE: 47 15:42:59 -148094.364475* 0.4817 FIRE: 48 15:42:59 -148094.365797* 0.4206 FIRE: 49 15:42:59 -148094.367135* 0.3168 FIRE: 50 15:42:59 -148094.368376* 0.2926 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.026838 Iterations: 237 Function evaluations: 469 Current VFE: 74.02683756352053 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0630539500104 Current Relaxation Volume: 2.3098207851038524 Current Cell: [[ 8.89838561e+00 0.00000000e+00 0.00000000e+00] [-4.44919335e+00 7.70622720e+00 0.00000000e+00] [ 7.53027237e-05 8.76399748e-05 1.44964246e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:43:17 -148191.611800* 1.5930 FIRE: 1 15:43:17 -148182.930753* 22.1518 FIRE: 2 15:43:17 -148141.058488* 54.2199 FIRE: 3 15:43:17 -148177.272650* 28.5319 FIRE: 4 15:43:18 -148191.260488* 5.3153 FIRE: 5 15:43:18 -148180.796772* 24.6532 FIRE: 6 15:43:18 -148185.139837* 19.2090 FIRE: 7 15:43:18 -148190.107478* 9.5359 FIRE: 8 15:43:18 -148191.473116* 3.9171 FIRE: 9 15:43:18 -148191.490709* 3.7461 FIRE: 10 15:43:18 -148191.521947* 3.4083 FIRE: 11 15:43:18 -148191.559868* 2.9125 FIRE: 12 15:43:18 -148191.596159* 2.2731 FIRE: 13 15:43:18 -148191.623117* 1.5111 FIRE: 14 15:43:18 -148191.635641* 0.9009 FIRE: 15 15:43:18 -148191.634036* 1.2210 FIRE: 16 15:43:18 -148191.634349* 1.2118 FIRE: 17 15:43:18 -148191.634963* 1.1937 FIRE: 18 15:43:18 -148191.635854* 1.1670 FIRE: 19 15:43:18 -148191.636987* 1.1327 FIRE: 20 15:43:18 -148191.638319* 1.0916 FIRE: 21 15:43:18 -148191.639804* 1.0451 FIRE: 22 15:43:18 -148191.641391* 0.9950 FIRE: 23 15:43:18 -148191.643204* 0.9379 FIRE: 24 15:43:18 -148191.645207* 0.8767 FIRE: 25 15:43:18 -148191.647345* 0.8181 FIRE: 26 15:43:18 -148191.649555* 0.7798 FIRE: 27 15:43:18 -148191.651810* 0.7854 FIRE: 28 15:43:18 -148191.654164* 0.8281 FIRE: 29 15:43:18 -148191.656779* 0.8846 FIRE: 30 15:43:19 -148191.659901* 0.9292 FIRE: 31 15:43:19 -148191.663763* 0.9310 FIRE: 32 15:43:19 -148191.668418* 0.8603 FIRE: 33 15:43:19 -148191.673536* 0.6792 FIRE: 34 15:43:19 -148191.678330* 0.4298 FIRE: 35 15:43:19 -148191.681959* 0.4466 FIRE: 36 15:43:19 -148191.684597* 0.4490 FIRE: 37 15:43:19 -148191.686899* 0.6534 FIRE: 38 15:43:19 -148191.688470* 0.7063 FIRE: 39 15:43:19 -148191.687909* 0.6363 FIRE: 40 15:43:19 -148191.688077* 0.6211 FIRE: 41 15:43:19 -148191.688387* 0.5911 FIRE: 42 15:43:19 -148191.688794* 0.5472 FIRE: 43 15:43:19 -148191.689247* 0.4903 FIRE: 44 15:43:19 -148191.689702* 0.4215 FIRE: 45 15:43:19 -148191.690131* 0.3419 FIRE: 46 15:43:19 -148191.690526* 0.2533 FIRE: 47 15:43:19 -148191.690919* 0.1516 FIRE: 48 15:43:19 -148191.691292* 0.1352 FIRE: 49 15:43:19 -148191.691599* 0.1114 FIRE: 50 15:43:19 -148191.691786* 0.1951 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.946363 Iterations: 187 Function evaluations: 396 Current VFE: 73.94636282263673 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0615401749292 Current Relaxation Volume: 2.3113345601850597 Current Cell: [[ 8.89824325e+00 0.00000000e+00 0.00000000e+00] [-4.44912258e+00 7.70610413e+00 0.00000000e+00] [ 7.74718660e-05 8.58219221e-05 1.44968660e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:43:35 -148191.692274* 0.2274 FIRE: 1 15:43:35 -148191.552795* 4.3694 FIRE: 2 15:43:35 -148175.912867* 31.6573 FIRE: 3 15:43:35 -148145.150900* 50.0484 FIRE: 4 15:43:35 -148191.226889* 4.9503 FIRE: 5 15:43:35 -148154.286158* 44.9087 FIRE: 6 15:43:35 -148169.233241* 34.7473 FIRE: 7 15:43:35 -148186.444883* 17.7234 FIRE: 8 15:43:35 -148191.188253* 5.1944 FIRE: 9 15:43:35 -148191.242540* 4.9024 FIRE: 10 15:43:35 -148191.339071* 4.3347 FIRE: 11 15:43:36 -148191.456348* 3.5235 FIRE: 12 15:43:36 -148191.568137* 2.5159 FIRE: 13 15:43:36 -148191.649439* 1.3786 FIRE: 14 15:43:36 -148191.682017* 1.1864 FIRE: 15 15:43:36 -148191.663619* 1.7041 FIRE: 16 15:43:36 -148191.664255* 1.6945 FIRE: 17 15:43:36 -148191.665493* 1.6752 FIRE: 18 15:43:36 -148191.667266* 1.6464 FIRE: 19 15:43:36 -148191.669477* 1.6078 FIRE: 20 15:43:36 -148191.672007* 1.5595 FIRE: 21 15:43:36 -148191.674722* 1.5015 FIRE: 22 15:43:36 -148191.677477* 1.4339 FIRE: 23 15:43:36 -148191.680393* 1.3479 FIRE: 24 15:43:36 -148191.683246* 1.2401 FIRE: 25 15:43:36 -148191.685707* 1.1007 FIRE: 26 15:43:36 -148191.687377* 0.9303 FIRE: 27 15:43:36 -148191.687935* 0.7219 FIRE: 28 15:43:36 -148191.687953* 0.7211 FIRE: 29 15:43:36 -148191.687990* 0.7195 FIRE: 30 15:43:36 -148191.688045* 0.7171 FIRE: 31 15:43:36 -148191.688117* 0.7138 FIRE: 32 15:43:36 -148191.688205* 0.7097 FIRE: 33 15:43:36 -148191.688307* 0.7047 FIRE: 34 15:43:37 -148191.688423* 0.6987 FIRE: 35 15:43:37 -148191.688565* 0.6909 FIRE: 36 15:43:37 -148191.688736* 0.6807 FIRE: 37 15:43:37 -148191.688939* 0.6674 FIRE: 38 15:43:37 -148191.689176* 0.6500 FIRE: 39 15:43:37 -148191.689448* 0.6330 FIRE: 40 15:43:37 -148191.689756* 0.6111 FIRE: 41 15:43:37 -148191.690100* 0.5814 FIRE: 42 15:43:37 -148191.690477* 0.5405 FIRE: 43 15:43:37 -148191.690887* 0.4833 FIRE: 44 15:43:37 -148191.691321* 0.4035 FIRE: 45 15:43:37 -148191.691761* 0.2935 FIRE: 46 15:43:37 -148191.692168* 0.1470 FIRE: 47 15:43:37 -148191.692482* 0.1311 FIRE: 48 15:43:37 -148191.692671* 0.1707 FIRE: 49 15:43:37 -148191.692739* 0.2802 FIRE: 50 15:43:37 -148191.692747* 0.2757 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.945717 Iterations: 168 Function evaluations: 363 Current VFE: 73.94571652496234 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0615919133879 Current Relaxation Volume: 2.3112828217263086 Current Cell: [[ 8.89815362e+00 0.00000000e+00 0.00000000e+00] [-4.44907854e+00 7.70602586e+00 0.00000000e+00] [ 7.85993584e-05 8.55391437e-05 1.44971600e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:43:52 -148191.692921* 0.2386 FIRE: 1 15:43:52 -148191.626666* 2.7770 FIRE: 2 15:43:52 -148187.361882* 18.6239 FIRE: 3 15:43:52 -148163.423225* 38.9384 FIRE: 4 15:43:52 -148191.422046* 4.6564 FIRE: 5 15:43:52 -148169.053989* 35.1530 FIRE: 6 15:43:52 -148178.134986* 27.2503 FIRE: 7 15:43:52 -148188.548226* 13.2328 FIRE: 8 15:43:52 -148191.396387* 4.6098 FIRE: 9 15:43:52 -148191.429148* 4.3348 FIRE: 10 15:43:52 -148191.487145* 3.7918 FIRE: 11 15:43:52 -148191.557039* 2.9983 FIRE: 12 15:43:52 -148191.622776* 2.0420 FIRE: 13 15:43:52 -148191.669584* 1.0323 FIRE: 14 15:43:52 -148191.687068* 0.5235 FIRE: 15 15:43:52 -148191.674778* 1.2352 FIRE: 16 15:43:52 -148191.675153* 1.2249 FIRE: 17 15:43:52 -148191.675884* 1.2043 FIRE: 18 15:43:52 -148191.676929* 1.1737 FIRE: 19 15:43:52 -148191.678232* 1.1335 FIRE: 20 15:43:52 -148191.679721* 1.0839 FIRE: 21 15:43:52 -148191.681316* 1.0257 FIRE: 22 15:43:53 -148191.682929* 0.9594 FIRE: 23 15:43:53 -148191.684629* 0.8775 FIRE: 24 15:43:53 -148191.686277* 0.7782 FIRE: 25 15:43:53 -148191.687669* 0.6599 FIRE: 26 15:43:53 -148191.688557* 0.5226 FIRE: 27 15:43:53 -148191.688735* 0.4990 FIRE: 28 15:43:53 -148191.688743* 0.4988 FIRE: 29 15:43:53 -148191.688760* 0.4982 FIRE: 30 15:43:53 -148191.688786* 0.4974 FIRE: 31 15:43:53 -148191.688820* 0.4963 FIRE: 32 15:43:53 -148191.688861* 0.4950 FIRE: 33 15:43:53 -148191.688909* 0.4933 FIRE: 34 15:43:53 -148191.688964* 0.4915 FIRE: 35 15:43:53 -148191.689032* 0.4891 FIRE: 36 15:43:53 -148191.689115* 0.4861 FIRE: 37 15:43:53 -148191.689215* 0.4823 FIRE: 38 15:43:53 -148191.689334* 0.4776 FIRE: 39 15:43:53 -148191.689475* 0.4717 FIRE: 40 15:43:53 -148191.689641* 0.4643 FIRE: 41 15:43:53 -148191.689837* 0.4548 FIRE: 42 15:43:53 -148191.690068* 0.4423 FIRE: 43 15:43:53 -148191.690344* 0.4309 FIRE: 44 15:43:53 -148191.690673* 0.4253 FIRE: 45 15:43:53 -148191.691064* 0.4120 FIRE: 46 15:43:53 -148191.691511* 0.3888 FIRE: 47 15:43:53 -148191.691990* 0.3538 FIRE: 48 15:43:54 -148191.692443* 0.3060 FIRE: 49 15:43:54 -148191.692781* 0.2461 FIRE: 50 15:43:54 -148191.692937* 0.1782 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.945695 Iterations: 199 Function evaluations: 410 Current VFE: 73.94569539205986 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0615529114835 Current Relaxation Volume: 2.311321823630692 Current Cell: [[ 8.89813796e+00 0.00000000e+00 0.00000000e+00] [-4.44906902e+00 7.70601423e+00 0.00000000e+00] [ 7.95732649e-05 8.32144839e-05 1.44972068e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:44:11 -148191.692942* 0.1739 FIRE: 1 15:44:11 -148191.614196* 2.1455 FIRE: 2 15:44:11 -148184.124419* 20.8993 FIRE: 3 15:44:11 -148140.821633* 53.3917 FIRE: 4 15:44:11 -148191.221005* 5.9952 FIRE: 5 15:44:11 -148150.647406* 47.0277 FIRE: 6 15:44:11 -148167.049446* 36.3868 FIRE: 7 15:44:12 -148185.932809* 18.5350 FIRE: 8 15:44:12 -148191.158055* 5.7896 FIRE: 9 15:44:12 -148191.216950* 5.4490 FIRE: 10 15:44:12 -148191.321554* 4.7872 FIRE: 11 15:44:12 -148191.448401* 3.8564 FIRE: 12 15:44:12 -148191.568932* 2.6864 FIRE: 13 15:44:12 -148191.655564* 1.5877 FIRE: 14 15:44:12 -148191.688258* 0.5787 FIRE: 15 15:44:12 -148191.665313* 1.6743 FIRE: 16 15:44:12 -148191.666038* 1.6528 FIRE: 17 15:44:12 -148191.667448* 1.6100 FIRE: 18 15:44:12 -148191.669462* 1.5463 FIRE: 19 15:44:12 -148191.671963* 1.4601 FIRE: 20 15:44:12 -148191.674807* 1.3539 FIRE: 21 15:44:12 -148191.677831* 1.2290 FIRE: 22 15:44:12 -148191.680860* 1.0872 FIRE: 23 15:44:12 -148191.684008* 0.9184 FIRE: 24 15:44:12 -148191.686989* 0.7215 FIRE: 25 15:44:12 -148191.689398* 0.5102 FIRE: 26 15:44:12 -148191.690735* 0.3897 FIRE: 27 15:44:12 -148191.690597* 0.5428 FIRE: 28 15:44:12 -148191.690610* 0.5412 FIRE: 29 15:44:12 -148191.690637* 0.5379 FIRE: 30 15:44:12 -148191.690676* 0.5331 FIRE: 31 15:44:12 -148191.690727* 0.5267 FIRE: 32 15:44:12 -148191.690788* 0.5188 FIRE: 33 15:44:13 -148191.690857* 0.5094 FIRE: 34 15:44:13 -148191.690933* 0.4986 FIRE: 35 15:44:13 -148191.691022* 0.4851 FIRE: 36 15:44:13 -148191.691125* 0.4685 FIRE: 37 15:44:13 -148191.691240* 0.4483 FIRE: 38 15:44:13 -148191.691363* 0.4241 FIRE: 39 15:44:13 -148191.691490* 0.3956 FIRE: 40 15:44:13 -148191.691617* 0.3629 FIRE: 41 15:44:13 -148191.691740* 0.3266 FIRE: 42 15:44:13 -148191.691861* 0.2881 FIRE: 43 15:44:13 -148191.691989* 0.2495 FIRE: 44 15:44:13 -148191.692138* 0.2131 FIRE: 45 15:44:13 -148191.692318* 0.1810 FIRE: 46 15:44:13 -148191.692529* 0.1550 FIRE: 47 15:44:13 -148191.692748* 0.1356 FIRE: 48 15:44:13 -148191.692931* 0.1202 FIRE: 49 15:44:13 -148191.693043* 0.0990 FIRE: 50 15:44:13 -148191.693103* 0.1234 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.945523 Iterations: 169 Function evaluations: 373 Current VFE: 73.94552281466895 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0615166769602 Current Relaxation Volume: 2.311358058154042 Current Cell: [[ 8.89811438e+00 0.00000000e+00 0.00000000e+00] [-4.44905694e+00 7.70599418e+00 0.00000000e+00] [ 8.16326502e-05 8.24341771e-05 1.44972825e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:44:29 -148191.693114* 0.1069 FIRE: 1 15:44:29 -148191.511732* 4.1385 FIRE: 2 15:44:29 -148159.021979* 44.1122 FIRE: 3 15:44:29 -148165.980181* 37.6214 FIRE: 4 15:44:29 -148191.441812* 3.8246 FIRE: 5 15:44:29 -148171.266353* 33.6931 FIRE: 6 15:44:29 -148179.459169* 26.1723 FIRE: 7 15:44:29 -148188.853941* 12.8279 FIRE: 8 15:44:29 -148191.427358* 3.9359 FIRE: 9 15:44:29 -148191.456049* 3.7731 FIRE: 10 15:44:29 -148191.506948* 3.4283 FIRE: 11 15:44:29 -148191.568610* 2.8843 FIRE: 12 15:44:29 -148191.627277* 2.1713 FIRE: 13 15:44:29 -148191.669938* 1.3970 FIRE: 14 15:44:29 -148191.687199* 0.5401 FIRE: 15 15:44:29 -148191.677312* 1.1205 FIRE: 16 15:44:29 -148191.677628* 1.1089 FIRE: 17 15:44:29 -148191.678243* 1.0865 FIRE: 18 15:44:29 -148191.679124* 1.0533 FIRE: 19 15:44:29 -148191.680222* 1.0097 FIRE: 20 15:44:29 -148191.681479* 0.9562 FIRE: 21 15:44:29 -148191.682826* 0.8938 FIRE: 22 15:44:30 -148191.684192* 0.8230 FIRE: 23 15:44:30 -148191.685639* 0.7356 FIRE: 24 15:44:30 -148191.687052* 0.6295 FIRE: 25 15:44:30 -148191.688268* 0.5065 FIRE: 26 15:44:30 -148191.689085* 0.4297 FIRE: 27 15:44:30 -148191.689337* 0.5402 FIRE: 28 15:44:30 -148191.689345* 0.5392 FIRE: 29 15:44:30 -148191.689361* 0.5371 FIRE: 30 15:44:30 -148191.689386* 0.5339 FIRE: 31 15:44:30 -148191.689417* 0.5297 FIRE: 32 15:44:30 -148191.689456* 0.5244 FIRE: 33 15:44:30 -148191.689502* 0.5180 FIRE: 34 15:44:30 -148191.689555* 0.5106 FIRE: 35 15:44:30 -148191.689619* 0.5061 FIRE: 36 15:44:30 -148191.689698* 0.5008 FIRE: 37 15:44:30 -148191.689792* 0.4940 FIRE: 38 15:44:30 -148191.689904* 0.4853 FIRE: 39 15:44:30 -148191.690035* 0.4741 FIRE: 40 15:44:30 -148191.690188* 0.4597 FIRE: 41 15:44:30 -148191.690364* 0.4409 FIRE: 42 15:44:30 -148191.690565* 0.4162 FIRE: 43 15:44:30 -148191.690795* 0.3835 FIRE: 44 15:44:30 -148191.691055* 0.3398 FIRE: 45 15:44:30 -148191.691346* 0.2808 FIRE: 46 15:44:30 -148191.691660* 0.2188 FIRE: 47 15:44:30 -148191.691978* 0.2039 FIRE: 48 15:44:31 -148191.692270* 0.1799 FIRE: 49 15:44:31 -148191.692509* 0.1659 FIRE: 50 15:44:31 -148191.692694* 0.2235 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.945904 Iterations: 205 Function evaluations: 411 Current VFE: 73.94590359803988 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0615825469599 Current Relaxation Volume: 2.3112921881543116 Current Cell: [[ 8.89806957e+00 0.00000000e+00 0.00000000e+00] [-4.44903393e+00 7.70595553e+00 0.00000000e+00] [ 8.36095494e-05 8.21502807e-05 1.44974291e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:44:49 -148191.692734* 0.1968 FIRE: 1 15:44:49 -148191.575169* 3.4141 FIRE: 2 15:44:49 -148174.401550* 32.8625 FIRE: 3 15:44:49 -148147.780707* 50.4721 FIRE: 4 15:44:49 -148191.282747* 6.1292 FIRE: 5 15:44:49 -148156.285279* 43.7336 FIRE: 6 15:44:49 -148170.441404* 33.8725 FIRE: 7 15:44:49 -148186.731173* 17.3923 FIRE: 8 15:44:49 -148191.223129* 5.2065 FIRE: 9 15:44:49 -148191.274910* 4.8982 FIRE: 10 15:44:49 -148191.366834* 4.2964 FIRE: 11 15:44:49 -148191.478193* 3.4387 FIRE: 12 15:44:49 -148191.583630* 2.4605 FIRE: 13 15:44:49 -148191.658902* 1.4437 FIRE: 14 15:44:49 -148191.686960* 0.5474 FIRE: 15 15:44:49 -148191.667323* 1.7236 FIRE: 16 15:44:49 -148191.667962* 1.7025 FIRE: 17 15:44:50 -148191.669203* 1.6606 FIRE: 18 15:44:50 -148191.670976* 1.5982 FIRE: 19 15:44:50 -148191.673181* 1.5161 FIRE: 20 15:44:50 -148191.675693* 1.4150 FIRE: 21 15:44:50 -148191.678370* 1.2960 FIRE: 22 15:44:50 -148191.681060* 1.1604 FIRE: 23 15:44:50 -148191.683869* 0.9993 FIRE: 24 15:44:50 -148191.686552* 0.8095 FIRE: 25 15:44:50 -148191.688756* 0.6244 FIRE: 26 15:44:50 -148191.690048* 0.4199 FIRE: 27 15:44:50 -148191.690087* 0.3699 FIRE: 28 15:44:50 -148191.690101* 0.3683 FIRE: 29 15:44:50 -148191.690127* 0.3651 FIRE: 30 15:44:50 -148191.690165* 0.3604 FIRE: 31 15:44:50 -148191.690215* 0.3542 FIRE: 32 15:44:50 -148191.690276* 0.3466 FIRE: 33 15:44:50 -148191.690345* 0.3375 FIRE: 34 15:44:50 -148191.690422* 0.3272 FIRE: 35 15:44:50 -148191.690514* 0.3145 FIRE: 36 15:44:50 -148191.690621* 0.2989 FIRE: 37 15:44:50 -148191.690744* 0.2802 FIRE: 38 15:44:50 -148191.690880* 0.2582 FIRE: 39 15:44:50 -148191.691028* 0.2779 FIRE: 40 15:44:51 -148191.691184* 0.2992 FIRE: 41 15:44:51 -148191.691347* 0.3203 FIRE: 42 15:44:51 -148191.691517* 0.3386 FIRE: 43 15:44:51 -148191.691702* 0.3501 FIRE: 44 15:44:51 -148191.691909* 0.3498 FIRE: 45 15:44:51 -148191.692143* 0.3313 FIRE: 46 15:44:51 -148191.692399* 0.2870 FIRE: 47 15:44:51 -148191.692649* 0.2089 FIRE: 48 15:44:51 -148191.692846* 0.0971 FIRE: 49 15:44:51 -148191.692955* 0.1404 FIRE: 50 15:44:51 -148191.693002* 0.1819 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.945628 Iterations: 178 Function evaluations: 383 Current VFE: 73.94562835307443 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0614523306028 Current Relaxation Volume: 2.3114224045114042 Current Cell: [[ 8.89808677e+00 0.00000000e+00 0.00000000e+00] [-4.44904120e+00 7.70596983e+00 0.00000000e+00] [ 8.58939899e-05 8.24841913e-05 1.44973723e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:45:09 -148191.693009* 0.1953 FIRE: 1 15:45:10 -148191.475995* 4.8205 FIRE: 2 15:45:10 -148155.841102* 47.1743 FIRE: 3 15:45:10 -148168.552657* 35.7420 FIRE: 4 15:45:10 -148191.441190* 3.6764 FIRE: 5 15:45:10 -148173.415896* 32.1296 FIRE: 6 15:45:10 -148180.742946* 25.0123 FIRE: 7 15:45:10 -148189.148481* 12.3833 FIRE: 8 15:45:10 -148191.452363* 3.5909 FIRE: 9 15:45:10 -148191.477418* 3.3940 FIRE: 10 15:45:10 -148191.521907* 3.0108 FIRE: 11 15:45:10 -148191.575929* 2.4644 FIRE: 12 15:45:10 -148191.627611* 1.7889 FIRE: 13 15:45:10 -148191.665795* 1.1592 FIRE: 14 15:45:10 -148191.682385* 0.5387 FIRE: 15 15:45:10 -148191.675382* 1.1265 FIRE: 16 15:45:10 -148191.675637* 1.1158 FIRE: 17 15:45:10 -148191.676132* 1.0946 FIRE: 18 15:45:10 -148191.676842* 1.0631 FIRE: 19 15:45:10 -148191.677732* 1.0217 FIRE: 20 15:45:10 -148191.678755* 0.9711 FIRE: 21 15:45:10 -148191.679860* 0.9129 FIRE: 22 15:45:10 -148191.680992* 0.8486 FIRE: 23 15:45:11 -148191.682209* 0.7702 FIRE: 24 15:45:11 -148191.683432* 0.6761 FIRE: 25 15:45:11 -148191.684543* 0.5660 FIRE: 26 15:45:11 -148191.685407* 0.4416 FIRE: 27 15:45:11 -148191.685912* 0.4813 FIRE: 28 15:45:11 -148191.686077* 0.5705 FIRE: 29 15:45:11 -148191.686100* 0.5690 FIRE: 30 15:45:11 -148191.686146* 0.5658 FIRE: 31 15:45:11 -148191.686213* 0.5622 FIRE: 32 15:45:11 -148191.686301* 0.5581 FIRE: 33 15:45:11 -148191.686407* 0.5529 FIRE: 34 15:45:11 -148191.686528* 0.5467 FIRE: 35 15:45:11 -148191.686663* 0.5394 FIRE: 36 15:45:11 -148191.686825* 0.5303 FIRE: 37 15:45:11 -148191.687015* 0.5188 FIRE: 38 15:45:11 -148191.687234* 0.5046 FIRE: 39 15:45:11 -148191.687479* 0.4869 FIRE: 40 15:45:11 -148191.687750* 0.4651 FIRE: 41 15:45:11 -148191.688047* 0.4384 FIRE: 42 15:45:11 -148191.688371* 0.4059 FIRE: 43 15:45:11 -148191.688729* 0.3663 FIRE: 44 15:45:11 -148191.689133* 0.3549 FIRE: 45 15:45:11 -148191.689594* 0.3508 FIRE: 46 15:45:11 -148191.690105* 0.3353 FIRE: 47 15:45:12 -148191.690636* 0.3075 FIRE: 48 15:45:12 -148191.691119* 0.2699 FIRE: 49 15:45:12 -148191.691494* 0.2329 FIRE: 50 15:45:12 -148191.691770* 0.2048 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.946820 Iterations: 172 Function evaluations: 379 Current VFE: 73.94682004555943 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0615752068234 Current Relaxation Volume: 2.311299528290874 Current Cell: [[ 8.89803700e+00 0.00000000e+00 0.00000000e+00] [-4.44902249e+00 7.70592463e+00 0.00000000e+00] [ 8.58014923e-05 8.43573744e-05 1.44975402e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:45:29 -148191.691817* 0.2157 FIRE: 1 15:45:29 -148191.353227* 5.0535 FIRE: 2 15:45:29 -148138.046112* 55.6421 FIRE: 3 15:45:29 -148179.631076* 28.5202 FIRE: 4 15:45:29 -148191.520753* 5.1904 FIRE: 5 15:45:29 -148182.139876* 23.2465 FIRE: 6 15:45:29 -148185.957202* 18.7273 FIRE: 7 15:45:29 -148190.365746* 9.0675 FIRE: 8 15:45:29 -148191.556525* 3.4383 FIRE: 9 15:45:29 -148191.571302* 3.2593 FIRE: 10 15:45:29 -148191.597503* 2.9234 FIRE: 11 15:45:29 -148191.629173* 2.4417 FIRE: 12 15:45:29 -148191.659103* 1.8373 FIRE: 13 15:45:29 -148191.680516* 1.1412 FIRE: 14 15:45:29 -148191.688685* 0.5872 FIRE: 15 15:45:29 -148191.683733* 1.1066 FIRE: 16 15:45:29 -148191.683929* 1.0943 FIRE: 17 15:45:29 -148191.684310* 1.0698 FIRE: 18 15:45:29 -148191.684855* 1.0334 FIRE: 19 15:45:29 -148191.685534* 0.9855 FIRE: 20 15:45:29 -148191.686310* 0.9293 FIRE: 21 15:45:29 -148191.687141* 0.8645 FIRE: 22 15:45:29 -148191.687982* 0.7914 FIRE: 23 15:45:29 -148191.688871* 0.7024 FIRE: 24 15:45:30 -148191.689739* 0.5961 FIRE: 25 15:45:30 -148191.690487* 0.4689 FIRE: 26 15:45:30 -148191.691003* 0.4818 FIRE: 27 15:45:30 -148191.691201* 0.5483 FIRE: 28 15:45:30 -148191.691208* 0.5476 FIRE: 29 15:45:30 -148191.691221* 0.5463 FIRE: 30 15:45:30 -148191.691241* 0.5444 FIRE: 31 15:45:30 -148191.691266* 0.5418 FIRE: 32 15:45:30 -148191.691297* 0.5387 FIRE: 33 15:45:30 -148191.691334* 0.5350 FIRE: 34 15:45:30 -148191.691375* 0.5306 FIRE: 35 15:45:30 -148191.691425* 0.5252 FIRE: 36 15:45:30 -148191.691486* 0.5183 FIRE: 37 15:45:30 -148191.691558* 0.5098 FIRE: 38 15:45:30 -148191.691642* 0.4993 FIRE: 39 15:45:30 -148191.691738* 0.4865 FIRE: 40 15:45:30 -148191.691846* 0.4710 FIRE: 41 15:45:30 -148191.691967* 0.4523 FIRE: 42 15:45:30 -148191.692100* 0.4300 FIRE: 43 15:45:30 -148191.692244* 0.4036 FIRE: 44 15:45:30 -148191.692401* 0.3723 FIRE: 45 15:45:30 -148191.692566* 0.3353 FIRE: 46 15:45:30 -148191.692733* 0.2909 FIRE: 47 15:45:30 -148191.692887* 0.2364 FIRE: 48 15:45:30 -148191.693005* 0.1676 FIRE: 49 15:45:30 -148191.693075* 0.0942 FIRE: 50 15:45:31 -148191.693102* 0.1095 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.945503 Iterations: 180 Function evaluations: 391 Current VFE: 73.94550256829825 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0614641876433 Current Relaxation Volume: 2.3114105474709277 Current Cell: [[ 8.89807659e+00 0.00000000e+00 0.00000000e+00] [-4.44904910e+00 7.70595668e+00 0.00000000e+00] [ 8.59644779e-05 8.63947013e-05 1.44974138e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:45:45 -148191.693135* 0.1304 FIRE: 1 15:45:46 -148191.598282* 3.6515 FIRE: 2 15:45:46 -148178.065587* 30.3913 FIRE: 3 15:45:46 -148141.396374* 52.3105 FIRE: 4 15:45:46 -148191.208602* 5.9738 FIRE: 5 15:45:46 -148151.617302* 47.0312 FIRE: 6 15:45:46 -148167.704579* 36.5109 FIRE: 7 15:45:46 -148186.134839* 17.8485 FIRE: 8 15:45:46 -148191.170548* 6.2698 FIRE: 9 15:45:46 -148191.227939* 6.0611 FIRE: 10 15:45:46 -148191.329391* 5.5487 FIRE: 11 15:45:46 -148191.451463* 4.5974 FIRE: 12 15:45:46 -148191.566649* 3.2621 FIRE: 13 15:45:46 -148191.649847* 1.8512 FIRE: 14 15:45:46 -148191.683429* 0.7785 FIRE: 15 15:45:46 -148191.663731* 1.5067 FIRE: 16 15:45:46 -148191.664352* 1.4903 FIRE: 17 15:45:46 -148191.665560* 1.4576 FIRE: 18 15:45:46 -148191.667289* 1.4093 FIRE: 19 15:45:46 -148191.669445* 1.3458 FIRE: 20 15:45:46 -148191.671911* 1.2681 FIRE: 21 15:45:46 -148191.674553* 1.1771 FIRE: 22 15:45:46 -148191.677229* 1.0742 FIRE: 23 15:45:46 -148191.680056* 0.9504 FIRE: 24 15:45:46 -148191.682810* 0.8050 FIRE: 25 15:45:46 -148191.685169* 0.6345 FIRE: 26 15:45:46 -148191.686736* 0.5380 FIRE: 27 15:45:46 -148191.687180* 0.7015 FIRE: 28 15:45:46 -148191.687195* 0.7004 FIRE: 29 15:45:46 -148191.687225* 0.6982 FIRE: 30 15:45:47 -148191.687268* 0.6948 FIRE: 31 15:45:47 -148191.687326* 0.6903 FIRE: 32 15:45:47 -148191.687396* 0.6846 FIRE: 33 15:45:47 -148191.687479* 0.6778 FIRE: 34 15:45:47 -148191.687573* 0.6698 FIRE: 35 15:45:47 -148191.687688* 0.6596 FIRE: 36 15:45:47 -148191.687828* 0.6466 FIRE: 37 15:45:47 -148191.687996* 0.6302 FIRE: 38 15:45:47 -148191.688194* 0.6095 FIRE: 39 15:45:47 -148191.688424* 0.5834 FIRE: 40 15:45:47 -148191.688687* 0.5506 FIRE: 41 15:45:47 -148191.688986* 0.5095 FIRE: 42 15:45:47 -148191.689321* 0.4580 FIRE: 43 15:45:47 -148191.689692* 0.3938 FIRE: 44 15:45:47 -148191.690099* 0.3141 FIRE: 45 15:45:47 -148191.690531* 0.2839 FIRE: 46 15:45:47 -148191.690970* 0.2519 FIRE: 47 15:45:47 -148191.691380* 0.2213 FIRE: 48 15:45:47 -148191.691724* 0.1803 FIRE: 49 15:45:47 -148191.691974* 0.2013 FIRE: 50 15:45:47 -148191.692147* 0.2606 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.946439 Iterations: 178 Function evaluations: 375 Current VFE: 73.94643888171413 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0615500354396 Current Relaxation Volume: 2.3113246996746284 Current Cell: [[ 8.89802316e+00 0.00000000e+00 0.00000000e+00] [-4.44902177e+00 7.70591165e+00 0.00000000e+00] [ 8.70094830e-05 8.57790345e-05 1.44975868e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:46:01 -148191.692198* 0.2294 FIRE: 1 15:46:01 -148191.447532* 4.3924 FIRE: 2 15:46:01 -148154.356425* 46.6742 FIRE: 3 15:46:01 -148169.792821* 37.1215 FIRE: 4 15:46:01 -148191.454903* 5.6997 FIRE: 5 15:46:01 -148174.141632* 30.7796 FIRE: 6 15:46:01 -148181.175083* 24.1386 FIRE: 7 15:46:01 -148189.256356* 12.2069 FIRE: 8 15:46:01 -148191.451932* 4.0874 FIRE: 9 15:46:01 -148191.478268* 3.8615 FIRE: 10 15:46:01 -148191.524967* 3.4210 FIRE: 11 15:46:01 -148191.581395* 2.7879 FIRE: 12 15:46:01 -148191.634635* 1.9953 FIRE: 13 15:46:01 -148191.672580* 1.3120 FIRE: 14 15:46:02 -148191.686837* 0.6470 FIRE: 15 15:46:02 -148191.677560* 1.3861 FIRE: 16 15:46:02 -148191.677895* 1.3700 FIRE: 17 15:46:02 -148191.678547* 1.3381 FIRE: 18 15:46:02 -148191.679479* 1.2906 FIRE: 19 15:46:02 -148191.680640* 1.2280 FIRE: 20 15:46:02 -148191.681965* 1.1511 FIRE: 21 15:46:02 -148191.683380* 1.0613 FIRE: 22 15:46:02 -148191.684811* 0.9643 FIRE: 23 15:46:02 -148191.686317* 0.8463 FIRE: 24 15:46:02 -148191.687777* 0.7053 FIRE: 25 15:46:02 -148191.689018* 0.5407 FIRE: 26 15:46:02 -148191.689833* 0.5020 FIRE: 27 15:46:02 -148191.690061* 0.5912 FIRE: 28 15:46:02 -148191.690070* 0.5900 FIRE: 29 15:46:03 -148191.690089* 0.5875 FIRE: 30 15:46:03 -148191.690117* 0.5839 FIRE: 31 15:46:03 -148191.690153* 0.5790 FIRE: 32 15:46:03 -148191.690198* 0.5730 FIRE: 33 15:46:03 -148191.690249* 0.5659 FIRE: 34 15:46:03 -148191.690307* 0.5576 FIRE: 35 15:46:03 -148191.690378* 0.5474 FIRE: 36 15:46:03 -148191.690463* 0.5347 FIRE: 37 15:46:03 -148191.690563* 0.5191 FIRE: 38 15:46:03 -148191.690679* 0.5004 FIRE: 39 15:46:03 -148191.690812* 0.4781 FIRE: 40 15:46:03 -148191.690960* 0.4521 FIRE: 41 15:46:03 -148191.691124* 0.4223 FIRE: 42 15:46:03 -148191.691305* 0.3891 FIRE: 43 15:46:03 -148191.691504* 0.3531 FIRE: 44 15:46:04 -148191.691725* 0.3154 FIRE: 45 15:46:04 -148191.691967* 0.2772 FIRE: 46 15:46:04 -148191.692224* 0.2391 FIRE: 47 15:46:04 -148191.692477* 0.2011 FIRE: 48 15:46:04 -148191.692696* 0.1606 FIRE: 49 15:46:04 -148191.692853* 0.1102 FIRE: 50 15:46:04 -148191.692948* 0.1202 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.945644 Iterations: 174 Function evaluations: 370 Current VFE: 73.94564399242518 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0614419102732 Current Relaxation Volume: 2.311432824841063 Current Cell: [[ 8.89806792e+00 0.00000000e+00 0.00000000e+00] [-4.44904065e+00 7.70595212e+00 0.00000000e+00] [ 8.92243084e-05 8.65931831e-05 1.44974362e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:46:23 -148191.692993* 0.1421 FIRE: 1 15:46:23 -148191.543738* 4.5807 FIRE: 2 15:46:23 -148169.321980* 38.2692 FIRE: 3 15:46:23 -148154.912594* 44.8256 FIRE: 4 15:46:23 -148191.321634* 4.4259 FIRE: 5 15:46:23 -148162.506866* 40.3860 FIRE: 6 15:46:23 -148174.219861* 31.3963 FIRE: 7 15:46:23 -148187.639160* 15.4492 FIRE: 8 15:46:24 -148191.312812* 4.5373 FIRE: 9 15:46:24 -148191.353671* 4.2714 FIRE: 10 15:46:24 -148191.425989* 3.9101 FIRE: 11 15:46:24 -148191.513346* 3.3471 FIRE: 12 15:46:24 -148191.596289* 2.5581 FIRE: 13 15:46:24 -148191.656694* 1.5284 FIRE: 14 15:46:24 -148191.681679* 0.4453 FIRE: 15 15:46:24 -148191.668443* 1.3356 FIRE: 16 15:46:24 -148191.668870* 1.3216 FIRE: 17 15:46:24 -148191.669702* 1.2939 FIRE: 18 15:46:24 -148191.670894* 1.2526 FIRE: 19 15:46:24 -148191.672382* 1.1986 FIRE: 20 15:46:24 -148191.674086* 1.1341 FIRE: 21 15:46:24 -148191.675916* 1.0596 FIRE: 22 15:46:24 -148191.677777* 0.9754 FIRE: 23 15:46:24 -148191.679754* 0.8780 FIRE: 24 15:46:24 -148191.681698* 0.7607 FIRE: 25 15:46:24 -148191.683392* 0.6211 FIRE: 26 15:46:24 -148191.684574* 0.4610 FIRE: 27 15:46:24 -148191.685026* 0.5494 FIRE: 28 15:46:24 -148191.685039* 0.5489 FIRE: 29 15:46:25 -148191.685063* 0.5480 FIRE: 30 15:46:25 -148191.685100* 0.5466 FIRE: 31 15:46:25 -148191.685148* 0.5447 FIRE: 32 15:46:25 -148191.685208* 0.5424 FIRE: 33 15:46:25 -148191.685279* 0.5395 FIRE: 34 15:46:25 -148191.685360* 0.5360 FIRE: 35 15:46:25 -148191.685461* 0.5316 FIRE: 36 15:46:25 -148191.685586* 0.5259 FIRE: 37 15:46:25 -148191.685739* 0.5184 FIRE: 38 15:46:25 -148191.685924* 0.5088 FIRE: 39 15:46:25 -148191.686147* 0.4963 FIRE: 40 15:46:25 -148191.686412* 0.4799 FIRE: 41 15:46:25 -148191.686726* 0.4584 FIRE: 42 15:46:25 -148191.687097* 0.4327 FIRE: 43 15:46:25 -148191.687533* 0.4132 FIRE: 44 15:46:25 -148191.688041* 0.3847 FIRE: 45 15:46:25 -148191.688621* 0.3427 FIRE: 46 15:46:25 -148191.689261* 0.3099 FIRE: 47 15:46:25 -148191.689923* 0.2773 FIRE: 48 15:46:25 -148191.690541* 0.2423 FIRE: 49 15:46:25 -148191.691044* 0.2074 FIRE: 50 15:46:25 -148191.691420* 0.2355 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.947151 Iterations: 180 Function evaluations: 372 Current VFE: 73.94715089962119 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0615427269156 Current Relaxation Volume: 2.311332008198633 Current Cell: [[ 8.89800603e+00 0.00000000e+00 0.00000000e+00] [-4.44901287e+00 7.70589799e+00 0.00000000e+00] [ 8.79063813e-05 8.83140031e-05 1.44976403e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:46:40 -148191.691486* 0.2061 FIRE: 1 15:46:40 -148191.552823* 3.3101 FIRE: 2 15:46:40 -148175.540455* 32.0931 FIRE: 3 15:46:40 -148145.820227* 51.3485 FIRE: 4 15:46:40 -148191.259842* 6.1909 FIRE: 5 15:46:40 -148154.737869* 44.6599 FIRE: 6 15:46:40 -148169.509574* 34.5893 FIRE: 7 15:46:40 -148186.505160* 17.8524 FIRE: 8 15:46:40 -148191.205723* 5.2432 FIRE: 9 15:46:40 -148191.259135* 4.9283 FIRE: 10 15:46:40 -148191.353967* 4.3801 FIRE: 11 15:46:40 -148191.468872* 3.5937 FIRE: 12 15:46:40 -148191.577791* 2.6120 FIRE: 13 15:46:40 -148191.655972* 1.5490 FIRE: 14 15:46:40 -148191.685940* 0.5871 FIRE: 15 15:46:40 -148191.666211* 1.7815 FIRE: 16 15:46:40 -148191.666845* 1.7604 FIRE: 17 15:46:41 -148191.668077* 1.7186 FIRE: 18 15:46:41 -148191.669838* 1.6563 FIRE: 19 15:46:41 -148191.672028* 1.5742 FIRE: 20 15:46:41 -148191.674526* 1.4731 FIRE: 21 15:46:41 -148191.677190* 1.3540 FIRE: 22 15:46:41 -148191.679871* 1.2182 FIRE: 23 15:46:41 -148191.682673* 1.0503 FIRE: 24 15:46:41 -148191.685355* 0.8513 FIRE: 25 15:46:41 -148191.687572* 0.6252 FIRE: 26 15:46:41 -148191.688902* 0.3817 FIRE: 27 15:46:41 -148191.688988* 0.5263 FIRE: 28 15:46:41 -148191.689001* 0.5248 FIRE: 29 15:46:41 -148191.689025* 0.5219 FIRE: 30 15:46:41 -148191.689062* 0.5175 FIRE: 31 15:46:41 -148191.689109* 0.5117 FIRE: 32 15:46:41 -148191.689166* 0.5045 FIRE: 33 15:46:41 -148191.689232* 0.4960 FIRE: 34 15:46:41 -148191.689305* 0.4863 FIRE: 35 15:46:41 -148191.689393* 0.4743 FIRE: 36 15:46:41 -148191.689497* 0.4594 FIRE: 37 15:46:41 -148191.689616* 0.4415 FIRE: 38 15:46:41 -148191.689751* 0.4202 FIRE: 39 15:46:41 -148191.689900* 0.3954 FIRE: 40 15:46:41 -148191.690061* 0.3673 FIRE: 41 15:46:42 -148191.690234* 0.3365 FIRE: 42 15:46:42 -148191.690423* 0.3549 FIRE: 43 15:46:42 -148191.690633* 0.3699 FIRE: 44 15:46:42 -148191.690876* 0.3751 FIRE: 45 15:46:42 -148191.691162* 0.3645 FIRE: 46 15:46:42 -148191.691490* 0.3718 FIRE: 47 15:46:42 -148191.691842* 0.3817 FIRE: 48 15:46:42 -148191.692177* 0.3727 FIRE: 49 15:46:42 -148191.692451* 0.3358 FIRE: 50 15:46:42 -148191.692655* 0.2577 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.945908 Iterations: 182 Function evaluations: 394 Current VFE: 73.94590757723199 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0614240823445 Current Relaxation Volume: 2.311450652769736 Current Cell: [[ 8.89806673e+00 0.00000000e+00 0.00000000e+00] [-4.44904369e+00 7.70594988e+00 0.00000000e+00] [ 9.05093041e-05 8.80290363e-05 1.44974421e+01]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:46:57 -148191.692730* 0.2405 FIRE: 1 15:46:57 -148191.420620* 5.4579 FIRE: 2 15:46:57 -148149.111304* 51.8832 FIRE: 3 15:46:57 -148173.346366* 32.7539 FIRE: 4 15:46:57 -148191.469133* 4.6461 FIRE: 5 15:46:57 -148177.274409* 28.7049 FIRE: 6 15:46:57 -148183.055098* 22.3802 FIRE: 7 15:46:57 -148189.681157* 11.1517 FIRE: 8 15:46:57 -148191.498263* 3.9400 FIRE: 9 15:46:57 -148191.518291* 3.7000 FIRE: 10 15:46:58 -148191.553838* 3.2656 FIRE: 11 15:46:58 -148191.596961* 2.6595 FIRE: 12 15:46:58 -148191.638123* 1.9289 FIRE: 13 15:46:58 -148191.668316* 1.2329 FIRE: 14 15:46:58 -148191.681080* 0.6413 FIRE: 15 15:46:58 -148191.675345* 1.0986 FIRE: 16 15:46:58 -148191.675559* 1.0886 FIRE: 17 15:46:58 -148191.675975* 1.0695 FIRE: 18 15:46:58 -148191.676572* 1.0411 FIRE: 19 15:46:58 -148191.677320* 1.0038 FIRE: 20 15:46:58 -148191.678180* 0.9583 FIRE: 21 15:46:58 -148191.679110* 0.9050 FIRE: 22 15:46:58 -148191.680062* 0.8448 FIRE: 23 15:46:58 -148191.681086* 0.7712 FIRE: 24 15:46:58 -148191.682114* 0.6830 FIRE: 25 15:46:58 -148191.683050* 0.5798 FIRE: 26 15:46:58 -148191.683781* 0.6150 FIRE: 27 15:46:59 -148191.684218* 0.7073 FIRE: 28 15:46:59 -148191.684382* 0.7977 FIRE: 29 15:46:59 -148191.684403* 0.7966 FIRE: 30 15:46:59 -148191.684444* 0.7945 FIRE: 31 15:46:59 -148191.684504* 0.7912 FIRE: 32 15:46:59 -148191.684583* 0.7869 FIRE: 33 15:46:59 -148191.684678* 0.7814 FIRE: 34 15:46:59 -148191.684788* 0.7748 FIRE: 35 15:46:59 -148191.684911* 0.7669 FIRE: 36 15:46:59 -148191.685060* 0.7568 FIRE: 37 15:46:59 -148191.685237* 0.7437 FIRE: 38 15:46:59 -148191.685443* 0.7268 FIRE: 39 15:46:59 -148191.685680* 0.7050 FIRE: 40 15:46:59 -148191.685950* 0.6767 FIRE: 41 15:46:59 -148191.686257* 0.6400 FIRE: 42 15:46:59 -148191.686608* 0.5922 FIRE: 43 15:46:59 -148191.687017* 0.5296 FIRE: 44 15:46:59 -148191.687502* 0.4479 FIRE: 45 15:46:59 -148191.688081* 0.4021 FIRE: 46 15:46:59 -148191.688758* 0.3996 FIRE: 47 15:46:59 -148191.689509* 0.3910 FIRE: 48 15:46:59 -148191.690262* 0.3546 FIRE: 49 15:46:59 -148191.690917* 0.2608 FIRE: 50 15:46:59 -148191.691387* 0.2915 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.947212 Iterations: 176 Function evaluations: 382 Current VFE: 73.94721244263928 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0615497959996 Current Relaxation Volume: 2.3113249391146837 Current Cell: [[ 8.89802154e+00 0.00000000e+00 0.00000000e+00] [-4.44903688e+00 7.70590888e+00 0.00000000e+00] [ 8.91322736e-05 8.85993683e-05 1.44975947e+01]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:47:14 -148191.691425* 0.2684 FIRE: 1 15:47:14 -148191.497790* 3.9245 FIRE: 2 15:47:14 -148163.838602* 41.4883 FIRE: 3 15:47:14 -148161.255841* 43.3267 FIRE: 4 15:47:14 -148191.379868* 6.2998 FIRE: 5 15:47:14 -148167.229896* 36.3439 FIRE: 6 15:47:14 -148177.002461* 28.1578 FIRE: 7 15:47:15 -148188.273622* 14.6389 FIRE: 8 15:47:15 -148191.363753* 4.8925 FIRE: 9 15:47:15 -148191.399900* 4.6196 FIRE: 10 15:47:15 -148191.464073* 4.0937 FIRE: 11 15:47:15 -148191.541795* 3.3635 FIRE: 12 15:47:15 -148191.615443* 2.4449 FIRE: 13 15:47:15 -148191.668238* 1.3847 FIRE: 14 15:47:15 -148191.688225* 0.5844 FIRE: 15 15:47:15 -148191.674729* 1.5383 FIRE: 16 15:47:15 -148191.675172* 1.5203 FIRE: 17 15:47:15 -148191.676035* 1.4845 FIRE: 18 15:47:15 -148191.677267* 1.4313 FIRE: 19 15:47:15 -148191.678799* 1.3611 FIRE: 20 15:47:15 -148191.680543* 1.2748 FIRE: 21 15:47:15 -148191.682402* 1.1733 FIRE: 22 15:47:15 -148191.684270* 1.0576 FIRE: 23 15:47:15 -148191.686220* 0.9161 FIRE: 24 15:47:15 -148191.688084* 0.7533 FIRE: 25 15:47:15 -148191.689619* 0.5717 FIRE: 26 15:47:15 -148191.690530* 0.4391 FIRE: 27 15:47:15 -148191.690585* 0.3066 FIRE: 28 15:47:15 -148191.690594* 0.3076 FIRE: 29 15:47:15 -148191.690613* 0.3097 FIRE: 30 15:47:15 -148191.690641* 0.3127 FIRE: 31 15:47:15 -148191.690677* 0.3167 FIRE: 32 15:47:16 -148191.690720* 0.3216 FIRE: 33 15:47:16 -148191.690770* 0.3274 FIRE: 34 15:47:16 -148191.690826* 0.3340 FIRE: 35 15:47:16 -148191.690893* 0.3420 FIRE: 36 15:47:16 -148191.690971* 0.3517 FIRE: 37 15:47:16 -148191.691062* 0.3631 FIRE: 38 15:47:16 -148191.691163* 0.3760 FIRE: 39 15:47:16 -148191.691275* 0.3902 FIRE: 40 15:47:16 -148191.691395* 0.4048 FIRE: 41 15:47:16 -148191.691523* 0.4179 FIRE: 42 15:47:16 -148191.691660* 0.4270 FIRE: 43 15:47:16 -148191.691812* 0.4281 FIRE: 44 15:47:16 -148191.691984* 0.4159 FIRE: 45 15:47:16 -148191.692181* 0.3834 FIRE: 46 15:47:16 -148191.692400* 0.3226 FIRE: 47 15:47:16 -148191.692619* 0.2354 FIRE: 48 15:47:16 -148191.692802* 0.1480 FIRE: 49 15:47:16 -148191.692914* 0.1545 FIRE: 50 15:47:16 -148191.692966* 0.2156 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.945628 Iterations: 185 Function evaluations: 393 Current VFE: 73.94562786832103 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0614503307291 Current Relaxation Volume: 2.311424404385093 Current Cell: [[ 8.89807108e+00 0.00000000e+00 0.00000000e+00] [-4.44906714e+00 7.70594446e+00 0.00000000e+00] [ 9.07969634e-05 8.92069985e-05 1.44974456e+01]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:47:37 -148191.693009* 0.2487 FIRE: 1 15:47:37 -148191.498457* 4.7299 FIRE: 2 15:47:37 -148160.719106* 44.5521 FIRE: 3 15:47:37 -148164.329278* 38.8369 FIRE: 4 15:47:37 -148191.411359* 3.9972 FIRE: 5 15:47:37 -148169.991024* 34.9739 FIRE: 6 15:47:37 -148178.695166* 27.2164 FIRE: 7 15:47:37 -148188.674308* 13.4533 FIRE: 8 15:47:37 -148191.409430* 4.1306 FIRE: 9 15:47:37 -148191.439858* 3.9212 FIRE: 10 15:47:37 -148191.493773* 3.4949 FIRE: 11 15:47:37 -148191.558974* 2.8411 FIRE: 12 15:47:37 -148191.620885* 2.0394 FIRE: 13 15:47:37 -148191.665845* 1.1167 FIRE: 14 15:47:37 -148191.684159* 0.4454 FIRE: 15 15:47:37 -148191.674133* 1.2178 FIRE: 16 15:47:37 -148191.674461* 1.2056 FIRE: 17 15:47:37 -148191.675098* 1.1813 FIRE: 18 15:47:37 -148191.676012* 1.1453 FIRE: 19 15:47:37 -148191.677152* 1.1000 FIRE: 20 15:47:37 -148191.678458* 1.0447 FIRE: 21 15:47:37 -148191.679860* 0.9800 FIRE: 22 15:47:37 -148191.681286* 0.9070 FIRE: 23 15:47:37 -148191.682801* 0.8177 FIRE: 24 15:47:37 -148191.684290* 0.7108 FIRE: 25 15:47:37 -148191.685588* 0.5854 FIRE: 26 15:47:37 -148191.686492* 0.4439 FIRE: 27 15:47:37 -148191.686840* 0.5137 FIRE: 28 15:47:38 -148191.686850* 0.5133 FIRE: 29 15:47:38 -148191.686869* 0.5125 FIRE: 30 15:47:38 -148191.686898* 0.5112 FIRE: 31 15:47:38 -148191.686936* 0.5096 FIRE: 32 15:47:38 -148191.686983* 0.5075 FIRE: 33 15:47:38 -148191.687038* 0.5051 FIRE: 34 15:47:38 -148191.687102* 0.5022 FIRE: 35 15:47:38 -148191.687181* 0.4985 FIRE: 36 15:47:38 -148191.687279* 0.4937 FIRE: 37 15:47:38 -148191.687399* 0.4877 FIRE: 38 15:47:38 -148191.687543* 0.4802 FIRE: 39 15:47:38 -148191.687716* 0.4705 FIRE: 40 15:47:38 -148191.687923* 0.4582 FIRE: 41 15:47:39 -148191.688168* 0.4424 FIRE: 42 15:47:39 -148191.688458* 0.4219 FIRE: 43 15:47:39 -148191.688801* 0.4099 FIRE: 44 15:47:39 -148191.689202* 0.4054 FIRE: 45 15:47:39 -148191.689668* 0.3947 FIRE: 46 15:47:39 -148191.690192* 0.3722 FIRE: 47 15:47:39 -148191.690753* 0.3278 FIRE: 48 15:47:39 -148191.691303* 0.2686 FIRE: 49 15:47:39 -148191.691777* 0.2384 FIRE: 50 15:47:39 -148191.692123* 0.2427 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.946498 Iterations: 173 Function evaluations: 388 Current VFE: 73.94649838536861 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0615404935648 Current Relaxation Volume: 2.311334241549389 Current Cell: [[ 8.89804303e+00 0.00000000e+00 0.00000000e+00] [-4.44905995e+00 7.70591808e+00 0.00000000e+00] [ 9.13895657e-05 8.98837080e-05 1.44975422e+01]] ========== Loop: 16 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:47:58 -148191.692139* 0.2271 FIRE: 1 15:47:58 -148191.605704* 2.8583 FIRE: 2 15:47:58 -148182.709517* 24.8714 FIRE: 3 15:47:58 -148131.246616* 58.4877 FIRE: 4 15:47:58 -148191.133616* 6.6825 FIRE: 5 15:47:58 -148142.998423* 51.3377 FIRE: 6 15:47:58 -148162.454173* 39.7461 FIRE: 7 15:47:58 -148184.845386* 20.2525 FIRE: 8 15:47:58 -148191.066160* 6.5077 FIRE: 9 15:47:58 -148191.134981* 6.1736 FIRE: 10 15:47:58 -148191.257260* 5.5072 FIRE: 11 15:47:58 -148191.405583* 4.5107 FIRE: 12 15:47:58 -148191.546458* 3.2345 FIRE: 13 15:47:58 -148191.647800* 1.8090 FIRE: 14 15:47:58 -148191.686503* 0.7210 FIRE: 15 15:47:58 -148191.660195* 2.0528 FIRE: 16 15:47:58 -148191.661026* 2.0288 FIRE: 17 15:47:58 -148191.662642* 1.9811 FIRE: 18 15:47:58 -148191.664950* 1.9101 FIRE: 19 15:47:58 -148191.667819* 1.8165 FIRE: 20 15:47:58 -148191.671086* 1.7011 FIRE: 21 15:47:58 -148191.674563* 1.5650 FIRE: 22 15:47:59 -148191.678053* 1.4096 FIRE: 23 15:47:59 -148191.681687* 1.2172 FIRE: 24 15:47:59 -148191.685135* 0.9826 FIRE: 25 15:47:59 -148191.687932* 0.7147 FIRE: 26 15:47:59 -148191.689508* 0.4139 FIRE: 27 15:47:59 -148191.689391* 0.4595 FIRE: 28 15:47:59 -148191.689406* 0.4577 FIRE: 29 15:47:59 -148191.689436* 0.4543 FIRE: 30 15:47:59 -148191.689479* 0.4492 FIRE: 31 15:47:59 -148191.689536* 0.4424 FIRE: 32 15:47:59 -148191.689603* 0.4341 FIRE: 33 15:47:59 -148191.689680* 0.4243 FIRE: 34 15:47:59 -148191.689765* 0.4130 FIRE: 35 15:47:59 -148191.689865* 0.3990 FIRE: 36 15:47:59 -148191.689981* 0.3818 FIRE: 37 15:47:59 -148191.690110* 0.3611 FIRE: 38 15:47:59 -148191.690250* 0.3365 FIRE: 39 15:47:59 -148191.690395* 0.3080 FIRE: 40 15:47:59 -148191.690541* 0.3218 FIRE: 41 15:47:59 -148191.690686* 0.3358 FIRE: 42 15:47:59 -148191.690830* 0.3440 FIRE: 43 15:47:59 -148191.690983* 0.3594 FIRE: 44 15:47:59 -148191.691160* 0.3815 FIRE: 45 15:47:59 -148191.691374* 0.3893 FIRE: 46 15:48:00 -148191.691625* 0.3749 FIRE: 47 15:48:00 -148191.691887* 0.3285 FIRE: 48 15:48:00 -148191.692112* 0.2385 FIRE: 49 15:48:00 -148191.692254* 0.1696 FIRE: 50 15:48:00 -148191.692334* 0.2377 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.946287 Iterations: 290 Function evaluations: 548 Current VFE: 73.94628707043012 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.061444354869 Current Relaxation Volume: 2.3114303802452696 Current Cell: [[ 8.89806818e+00 0.00000000e+00 0.00000000e+00] [-4.44907051e+00 7.70594067e+00 0.00000000e+00] [ 1.57031178e-04 -2.35753535e-05 1.44974573e+01]] ========== Loop: 17 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:48:32 -148191.692350* 0.2590 FIRE: 1 15:48:32 -148191.409887* 5.6790 FIRE: 2 15:48:32 -148143.885655* 54.8662 FIRE: 3 15:48:32 -148176.548796* 30.2378 FIRE: 4 15:48:32 -148191.513321* 4.6281 FIRE: 5 15:48:32 -148179.737008* 26.1286 FIRE: 6 15:48:32 -148184.533458* 20.3683 FIRE: 7 15:48:32 -148190.025282* 10.1431 FIRE: 8 15:48:32 -148191.530536* 3.2169 FIRE: 9 15:48:32 -148191.547202* 3.0155 FIRE: 10 15:48:32 -148191.576809* 2.7025 FIRE: 11 15:48:32 -148191.612768* 2.2368 FIRE: 12 15:48:32 -148191.647127* 1.6967 FIRE: 13 15:48:32 -148191.672340* 1.0962 FIRE: 14 15:48:32 -148191.682980* 0.4308 FIRE: 15 15:48:32 -148191.678153* 1.0069 FIRE: 16 15:48:32 -148191.678333* 0.9982 FIRE: 17 15:48:32 -148191.678684* 0.9810 FIRE: 18 15:48:32 -148191.679187* 0.9554 FIRE: 19 15:48:32 -148191.679816* 0.9218 FIRE: 20 15:48:32 -148191.680540* 0.8807 FIRE: 21 15:48:32 -148191.681322* 0.8327 FIRE: 22 15:48:32 -148191.682121* 0.7784 FIRE: 23 15:48:33 -148191.682980* 0.7121 FIRE: 24 15:48:33 -148191.683840* 0.6333 FIRE: 25 15:48:33 -148191.684619* 0.5403 FIRE: 26 15:48:33 -148191.685219* 0.4339 FIRE: 27 15:48:33 -148191.685562* 0.3784 FIRE: 28 15:48:33 -148191.685665* 0.4715 FIRE: 29 15:48:33 -148191.685682* 0.4708 FIRE: 30 15:48:33 -148191.685714* 0.4693 FIRE: 31 15:48:33 -148191.685763* 0.4670 FIRE: 32 15:48:33 -148191.685825* 0.4641 FIRE: 33 15:48:33 -148191.685901* 0.4604 FIRE: 34 15:48:33 -148191.685988* 0.4561 FIRE: 35 15:48:33 -148191.686084* 0.4511 FIRE: 36 15:48:33 -148191.686200* 0.4449 FIRE: 37 15:48:33 -148191.686336* 0.4404 FIRE: 38 15:48:33 -148191.686494* 0.4382 FIRE: 39 15:48:33 -148191.686673* 0.4361 FIRE: 40 15:48:33 -148191.686873* 0.4344 FIRE: 41 15:48:33 -148191.687097* 0.4334 FIRE: 42 15:48:33 -148191.687351* 0.4336 FIRE: 43 15:48:33 -148191.687646* 0.4351 FIRE: 44 15:48:33 -148191.687998* 0.4371 FIRE: 45 15:48:33 -148191.688428* 0.4376 FIRE: 46 15:48:34 -148191.688947* 0.4321 FIRE: 47 15:48:34 -148191.689548* 0.4111 FIRE: 48 15:48:34 -148191.690190* 0.3577 FIRE: 49 15:48:34 -148191.690804* 0.2873 FIRE: 50 15:48:34 -148191.691324* 0.1807 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.947284 Iterations: 258 Function evaluations: 513 Current VFE: 73.94728381550522 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0615552310649 Current Relaxation Volume: 2.3113195040493792 Current Cell: [[ 8.89802339e+00 0.00000000e+00 0.00000000e+00] [-4.44904273e+00 7.70591042e+00 0.00000000e+00] [ 7.79068773e-05 -3.15880649e-05 1.44975889e+01]] ========== Loop: 18 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:48:56 -148191.691353* 0.1794 FIRE: 1 15:48:56 -148191.534272* 3.6302 FIRE: 2 15:48:56 -148167.882372* 38.2843 FIRE: 3 15:48:56 -148156.789406* 46.1632 FIRE: 4 15:48:56 -148191.358620* 6.5176 FIRE: 5 15:48:56 -148163.567398* 38.9804 FIRE: 6 15:48:56 -148174.802754* 30.2005 FIRE: 7 15:48:56 -148187.757647* 15.5523 FIRE: 8 15:48:56 -148191.317084* 5.1076 FIRE: 9 15:48:56 -148191.358403* 4.8176 FIRE: 10 15:48:56 -148191.431765* 4.2696 FIRE: 11 15:48:56 -148191.520639* 3.4954 FIRE: 12 15:48:56 -148191.604871* 2.5218 FIRE: 13 15:48:56 -148191.665274* 1.3897 FIRE: 14 15:48:56 -148191.688197* 0.6621 FIRE: 15 15:48:57 -148191.672629* 1.6669 FIRE: 16 15:48:57 -148191.673128* 1.6477 FIRE: 17 15:48:57 -148191.674099* 1.6096 FIRE: 18 15:48:57 -148191.675485* 1.5529 FIRE: 19 15:48:57 -148191.677210* 1.4782 FIRE: 20 15:48:57 -148191.679175* 1.3861 FIRE: 21 15:48:57 -148191.681269* 1.2777 FIRE: 22 15:48:57 -148191.683377* 1.1541 FIRE: 23 15:48:57 -148191.685580* 1.0013 FIRE: 24 15:48:57 -148191.687687* 0.8247 FIRE: 25 15:48:57 -148191.689425* 0.6370 FIRE: 26 15:48:57 -148191.690457* 0.5052 FIRE: 27 15:48:57 -148191.690513* 0.3502 FIRE: 28 15:48:57 -148191.690523* 0.3512 FIRE: 29 15:48:57 -148191.690544* 0.3531 FIRE: 30 15:48:57 -148191.690574* 0.3560 FIRE: 31 15:48:57 -148191.690613* 0.3597 FIRE: 32 15:48:57 -148191.690661* 0.3643 FIRE: 33 15:48:57 -148191.690716* 0.3697 FIRE: 34 15:48:57 -148191.690777* 0.3757 FIRE: 35 15:48:57 -148191.690850* 0.3830 FIRE: 36 15:48:57 -148191.690936* 0.3917 FIRE: 37 15:48:57 -148191.691036* 0.4018 FIRE: 38 15:48:57 -148191.691148* 0.4129 FIRE: 39 15:48:57 -148191.691271* 0.4245 FIRE: 40 15:48:57 -148191.691404* 0.4354 FIRE: 41 15:48:57 -148191.691546* 0.4436 FIRE: 42 15:48:58 -148191.691699* 0.4457 FIRE: 43 15:48:58 -148191.691867* 0.4375 FIRE: 44 15:48:58 -148191.692056* 0.4127 FIRE: 45 15:48:58 -148191.692268* 0.3643 FIRE: 46 15:48:58 -148191.692495* 0.2838 FIRE: 47 15:48:58 -148191.692710* 0.1636 FIRE: 48 15:48:58 -148191.692867* 0.1344 FIRE: 49 15:48:58 -148191.692937* 0.1650 FIRE: 50 15:48:58 -148191.692958* 0.2554 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.945640 Iterations: 177 Function evaluations: 386 Current VFE: 73.94564025217551 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.061467848616 Current Relaxation Volume: 2.3114068864982755 Current Cell: [[ 8.89806603e+00 0.00000000e+00 0.00000000e+00] [-4.44906719e+00 7.70594767e+00 0.00000000e+00] [ 7.75750359e-05 -3.23310478e-05 1.44974480e+01]] ========== Loop: 19 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:14 -148191.692997* 0.2864 FIRE: 1 15:49:14 -148191.493242* 4.6231 FIRE: 2 15:49:14 -148160.248594* 44.3918 FIRE: 3 15:49:14 -148164.782234* 38.5477 FIRE: 4 15:49:14 -148191.417261* 4.9242 FIRE: 5 15:49:14 -148170.342572* 34.6094 FIRE: 6 15:49:14 -148178.905330* 26.9208 FIRE: 7 15:49:14 -148188.723342* 13.2787 FIRE: 8 15:49:14 -148191.414557* 4.4060 FIRE: 9 15:49:14 -148191.444569* 4.1316 FIRE: 10 15:49:14 -148191.497734* 3.6198 FIRE: 11 15:49:14 -148191.562004* 2.9072 FIRE: 12 15:49:15 -148191.622996* 2.0505 FIRE: 13 15:49:15 -148191.667261* 1.1124 FIRE: 14 15:49:15 -148191.685258* 0.4636 FIRE: 15 15:49:15 -148191.675305* 1.2249 FIRE: 16 15:49:15 -148191.675631* 1.2130 FIRE: 17 15:49:15 -148191.676266* 1.1897 FIRE: 18 15:49:15 -148191.677175* 1.1551 FIRE: 19 15:49:15 -148191.678310* 1.1096 FIRE: 20 15:49:15 -148191.679610* 1.0536 FIRE: 21 15:49:15 -148191.681007* 0.9883 FIRE: 22 15:49:15 -148191.682427* 0.9152 FIRE: 23 15:49:15 -148191.683935* 0.8255 FIRE: 24 15:49:15 -148191.685419* 0.7170 FIRE: 25 15:49:15 -148191.686713* 0.5887 FIRE: 26 15:49:15 -148191.687620* 0.4436 FIRE: 27 15:49:15 -148191.687977* 0.5460 FIRE: 28 15:49:15 -148191.687987* 0.5454 FIRE: 29 15:49:15 -148191.688007* 0.5442 FIRE: 30 15:49:15 -148191.688037* 0.5423 FIRE: 31 15:49:15 -148191.688077* 0.5399 FIRE: 32 15:49:15 -148191.688126* 0.5368 FIRE: 33 15:49:15 -148191.688184* 0.5330 FIRE: 34 15:49:15 -148191.688250* 0.5286 FIRE: 35 15:49:15 -148191.688332* 0.5230 FIRE: 36 15:49:15 -148191.688434* 0.5159 FIRE: 37 15:49:15 -148191.688558* 0.5068 FIRE: 38 15:49:15 -148191.688707* 0.4953 FIRE: 39 15:49:15 -148191.688886* 0.4807 FIRE: 40 15:49:16 -148191.689098* 0.4621 FIRE: 41 15:49:16 -148191.689347* 0.4460 FIRE: 42 15:49:16 -148191.689639* 0.4333 FIRE: 43 15:49:16 -148191.689978* 0.4154 FIRE: 44 15:49:16 -148191.690368* 0.3896 FIRE: 45 15:49:16 -148191.690805* 0.3515 FIRE: 46 15:49:16 -148191.691276* 0.2947 FIRE: 47 15:49:16 -148191.691747* 0.2480 FIRE: 48 15:49:16 -148191.692160* 0.2207 FIRE: 49 15:49:16 -148191.692453* 0.1755 FIRE: 50 15:49:16 -148191.692619* 0.2045 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.946016 Iterations: 238 Function evaluations: 468 Current VFE: 73.94601642282214 Energy of Supercell: -148609.6424391508 Unrelaxed Cell Volume: 996.3728747351142 Current Relaxed Cell Volume: 994.0615374723707 Current Relaxation Volume: 2.3113372627435638 Current Cell: [[ 8.89806382e+00 0.00000000e+00 0.00000000e+00] [-4.44907229e+00 7.70594170e+00 0.00000000e+00] [-1.33444162e-05 -2.79738743e-05 1.44974639e+01]] ========== Loop: 20 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:38 -148191.692621* 0.2036 FIRE: 1 15:49:38 -148191.598897* 2.7993 FIRE: 2 15:49:38 -148181.325983* 26.1240 FIRE: 3 15:49:38 -148134.495897* 56.5009 FIRE: 4 15:49:38 -148191.163780* 6.0208 FIRE: 5 15:49:38 -148145.599029* 49.8960 FIRE: 6 15:49:38 -148164.016691* 38.6199 FIRE: 7 15:49:38 -148185.211448* 19.6633 FIRE: 8 15:49:38 -148191.100028* 5.7490 FIRE: 9 15:49:38 -148191.165110* 5.4246 FIRE: 10 15:49:38 -148191.280704* 4.8038 FIRE: 11 15:49:38 -148191.420856* 3.9168 FIRE: 12 15:49:38 -148191.553829* 2.8458 FIRE: 13 15:49:38 -148191.649124* 1.7954 FIRE: 14 15:49:38 -148191.685302* 0.7268 FIRE: 15 15:49:38 -148191.660841* 1.8904 FIRE: 16 15:49:38 -148191.661621* 1.8673 FIRE: 17 15:49:38 -148191.663136* 1.8215 FIRE: 18 15:49:38 -148191.665303* 1.7532 FIRE: 19 15:49:38 -148191.667998* 1.6633 FIRE: 20 15:49:39 -148191.671069* 1.5525 FIRE: 21 15:49:39 -148191.674344* 1.4220 FIRE: 22 15:49:39 -148191.677638* 1.2732 FIRE: 23 15:49:39 -148191.681077* 1.0892 FIRE: 24 15:49:39 -148191.684361* 0.8753 FIRE: 25 15:49:39 -148191.687063* 0.6288 FIRE: 26 15:49:39 -148191.688653* 0.5117 FIRE: 27 15:49:39 -148191.688701* 0.6687 FIRE: 28 15:49:39 -148191.688716* 0.6670 FIRE: 29 15:49:39 -148191.688746* 0.6637 FIRE: 30 15:49:39 -148191.688791* 0.6587 FIRE: 31 15:49:39 -148191.688848* 0.6522 FIRE: 32 15:49:39 -148191.688918* 0.6440 FIRE: 33 15:49:39 -148191.688999* 0.6344 FIRE: 34 15:49:39 -148191.689088* 0.6233 FIRE: 35 15:49:39 -148191.689195* 0.6095 FIRE: 36 15:49:39 -148191.689321* 0.5924 FIRE: 37 15:49:39 -148191.689465* 0.5717 FIRE: 38 15:49:39 -148191.689626* 0.5468 FIRE: 39 15:49:39 -148191.689803* 0.5176 FIRE: 40 15:49:39 -148191.689993* 0.4840 FIRE: 41 15:49:39 -148191.690195* 0.4465 FIRE: 42 15:49:39 -148191.690413* 0.4063 FIRE: 43 15:49:39 -148191.690656* 0.3651 FIRE: 44 15:49:40 -148191.690937* 0.3450 FIRE: 45 15:49:40 -148191.691266* 0.3395 FIRE: 46 15:49:40 -148191.691642* 0.3109 FIRE: 47 15:49:40 -148191.692036* 0.2525 FIRE: 48 15:49:40 -148191.692390* 0.2125 FIRE: 49 15:49:40 -148191.692644* 0.1849 FIRE: 50 15:49:40 -148191.692795* 0.1817 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 73.945827 Iterations: 178 Function evaluations: 383 Loops Limit Exceeded. Structure Unstable.