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: Ni fcc SNAP_ZuoChenLi_2019quadratic_Ni__MO_263593395744_000 [2.5751821175217633] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[10.30072847 0. 0. ] [ 0. 10.30072847 0. ] [ 0. 0. 10.30072847]] Unrelaxed Cell Vector: [10.300728470087053, 0.0, 10.300728470087053, 0.0, 0.0, 10.300728470087053] Unrelaxed Cell Energy: -52854.539853785755 Energy of Unrelaxed Cell With Vacancy: -52854.539853785755 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:34:48 -51492.208855* 117.4983 FIRE: 1 15:34:48 -51465.845376* 178.1874 FIRE: 2 15:34:49 -51487.815464* 123.7427 FIRE: 3 15:34:49 -51459.265351* 160.9242 FIRE: 4 15:34:49 -51508.011254* 43.8634 FIRE: 5 15:34:49 -51511.533089* 26.8063 FIRE: 6 15:34:49 -51513.799731* 3.1594 FIRE: 7 15:34:49 -51512.171762* 24.4738 FIRE: 8 15:34:49 -51512.475638* 22.0865 FIRE: 9 15:34:49 -51512.969611* 17.5468 FIRE: 10 15:34:49 -51513.469239* 11.3032 FIRE: 11 15:34:49 -51513.789319* 3.9795 FIRE: 12 15:34:49 -51513.815942* 4.0851 FIRE: 13 15:34:49 -51513.817769* 3.9841 FIRE: 14 15:34:49 -51513.821239* 3.7848 FIRE: 15 15:34:49 -51513.826003* 3.4919 FIRE: 16 15:34:49 -51513.831578* 3.1127 FIRE: 17 15:34:49 -51513.837404* 2.6566 FIRE: 18 15:34:49 -51513.842894* 2.1347 FIRE: 19 15:34:50 -51513.847493* 1.5595 FIRE: 20 15:34:50 -51513.850986* 0.8792 FIRE: 21 15:34:50 -51513.852428* 0.1071 FIRE: 22 15:34:50 -51513.851130* 0.7527 FIRE: 23 15:34:50 -51513.851160* 0.7444 FIRE: 24 15:34:50 -51513.851218* 0.7279 FIRE: 25 15:34:50 -51513.851301* 0.7033 FIRE: 26 15:34:50 -51513.851407* 0.6710 FIRE: 27 15:34:50 -51513.851530* 0.6313 FIRE: 28 15:34:50 -51513.851664* 0.5845 FIRE: 29 15:34:50 -51513.851805* 0.5314 FIRE: 30 15:34:50 -51513.851959* 0.4658 FIRE: 31 15:34:50 -51513.852118* 0.3860 FIRE: 32 15:34:50 -51513.852267* 0.2907 FIRE: 33 15:34:50 -51513.852387* 0.1788 FIRE: 34 15:34:50 -51513.852450* 0.0502 FIRE: 35 15:34:50 -51513.852430* 0.0950 FIRE: 36 15:34:51 -51513.852430* 0.0941 FIRE: 37 15:34:51 -51513.852431* 0.0925 FIRE: 38 15:34:51 -51513.852432* 0.0900 FIRE: 39 15:34:51 -51513.852434* 0.0868 FIRE: 40 15:34:51 -51513.852436* 0.0828 FIRE: 41 15:34:51 -51513.852438* 0.0781 FIRE: 42 15:34:51 -51513.852440* 0.0726 FIRE: 43 15:34:51 -51513.852443* 0.0659 FIRE: 44 15:34:51 -51513.852446* 0.0577 FIRE: 45 15:34:51 -51513.852448* 0.0478 FIRE: 46 15:34:51 -51513.852451* 0.0359 FIRE: 47 15:34:51 -51513.852453* 0.0221 FIRE: 48 15:34:51 -51513.852454* 0.0063 FIRE: 49 15:34:51 -51513.852454* 0.0118 FIRE: 50 15:34:51 -51513.852454* 0.0117 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.233500 Iterations: 716 Function evaluations: 1156 Current VFE: 1133.2335003788467 Energy of Supercell: -52854.539853785755 Unrelaxed Cell Volume: 1092.9588665726556 Current Relaxed Cell Volume: 1092.2917793466997 Current Relaxation Volume: 0.6670872259558109 Current Cell: [[1.02986324e+01 0.00000000e+00 0.00000000e+00] [5.95472529e-08 1.02986323e+01 0.00000000e+00] [6.66051600e-08 2.44558877e-08 1.02986324e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:35:58 -51514.843307* 1.2145 FIRE: 1 15:35:58 -51496.848211* 76.8887 FIRE: 2 15:35:58 -51464.862798* 126.2674 FIRE: 3 15:35:58 -51487.526153* 81.3666 FIRE: 4 15:35:58 -51512.437703* 28.0965 FIRE: 5 15:35:59 -51513.814018* 18.1767 FIRE: 6 15:35:59 -51514.819582* 1.8618 FIRE: 7 15:35:59 -51514.237646* 14.4762 FIRE: 8 15:35:59 -51514.340384* 13.2010 FIRE: 9 15:35:59 -51514.510329* 10.7640 FIRE: 10 15:35:59 -51514.688791* 7.3824 FIRE: 11 15:35:59 -51514.814358* 3.3581 FIRE: 12 15:35:59 -51514.844466* 1.2201 FIRE: 13 15:35:59 -51514.844671* 1.1915 FIRE: 14 15:35:59 -51514.845063* 1.1351 FIRE: 15 15:35:59 -51514.845604* 1.0521 FIRE: 16 15:35:59 -51514.846243* 0.9446 FIRE: 17 15:35:59 -51514.846920* 0.8152 FIRE: 18 15:35:59 -51514.847572* 0.6670 FIRE: 19 15:35:59 -51514.848138* 0.5036 FIRE: 20 15:35:59 -51514.848601* 0.3106 FIRE: 21 15:35:59 -51514.848857* 0.1255 FIRE: 22 15:36:00 -51514.848808* 0.1574 FIRE: 23 15:36:00 -51514.848810* 0.1556 FIRE: 24 15:36:00 -51514.848814* 0.1522 FIRE: 25 15:36:00 -51514.848819* 0.1470 FIRE: 26 15:36:00 -51514.848827* 0.1401 FIRE: 27 15:36:00 -51514.848835* 0.1317 FIRE: 28 15:36:00 -51514.848844* 0.1221 FIRE: 29 15:36:00 -51514.848854* 0.1121 FIRE: 30 15:36:00 -51514.848865* 0.0997 FIRE: 31 15:36:00 -51514.848876* 0.0847 FIRE: 32 15:36:00 -51514.848886* 0.0666 FIRE: 33 15:36:00 -51514.848895* 0.0452 FIRE: 34 15:36:00 -51514.848900* 0.0205 FIRE: 35 15:36:00 -51514.848900* 0.0211 FIRE: 36 15:36:00 -51514.848900* 0.0210 FIRE: 37 15:36:00 -51514.848900* 0.0207 FIRE: 38 15:36:00 -51514.848900* 0.0202 FIRE: 39 15:36:00 -51514.848900* 0.0196 FIRE: 40 15:36:00 -51514.848900* 0.0188 FIRE: 41 15:36:00 -51514.848900* 0.0179 FIRE: 42 15:36:01 -51514.848900* 0.0168 FIRE: 43 15:36:01 -51514.848901* 0.0155 FIRE: 44 15:36:01 -51514.848901* 0.0139 FIRE: 45 15:36:01 -51514.848901* 0.0120 FIRE: 46 15:36:01 -51514.848901* 0.0097 FIRE: 47 15:36:01 -51514.848901* 0.0071 FIRE: 48 15:36:01 -51514.848901* 0.0056 FIRE: 49 15:36:01 -51514.848901* 0.0044 FIRE: 50 15:36:01 -51514.848901* 0.0044 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.227875 Iterations: 143 Function evaluations: 327 Current VFE: 1133.227874638891 Energy of Supercell: -52854.539853785755 Unrelaxed Cell Volume: 1092.9588665726556 Current Relaxed Cell Volume: 1092.2880323658237 Current Relaxation Volume: 0.6708342068318416 Current Cell: [[1.02986206e+01 0.00000000e+00 0.00000000e+00] [6.09210192e-08 1.02986206e+01 0.00000000e+00] [6.69548245e-08 2.49693994e-08 1.02986206e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:36:19 -51514.848933* 0.0112 FIRE: 1 15:36:19 -51514.847903* 0.5578 FIRE: 2 15:36:19 -51514.604049* 7.7670 FIRE: 3 15:36:19 -51510.561964* 31.3063 FIRE: 4 15:36:19 -51513.544319* 20.4177 FIRE: 5 15:36:20 -51514.385921* 12.0021 FIRE: 6 15:36:20 -51514.839837* 1.7174 FIRE: 7 15:36:20 -51514.841229* 1.5589 FIRE: 8 15:36:20 -51514.843529* 1.2574 FIRE: 9 15:36:20 -51514.845950* 0.8422 FIRE: 10 15:36:20 -51514.847699* 0.5916 FIRE: 11 15:36:20 -51514.848306* 0.4205 FIRE: 12 15:36:20 -51514.848324* 0.4163 FIRE: 13 15:36:20 -51514.848358* 0.4081 FIRE: 14 15:36:20 -51514.848406* 0.3959 FIRE: 15 15:36:20 -51514.848465* 0.3797 FIRE: 16 15:36:20 -51514.848532* 0.3596 FIRE: 17 15:36:20 -51514.848600* 0.3359 FIRE: 18 15:36:20 -51514.848668* 0.3085 FIRE: 19 15:36:20 -51514.848736* 0.2742 FIRE: 20 15:36:20 -51514.848799* 0.2316 FIRE: 21 15:36:20 -51514.848850* 0.1796 FIRE: 22 15:36:20 -51514.848884* 0.1178 FIRE: 23 15:36:21 -51514.848899* 0.0886 FIRE: 24 15:36:21 -51514.848897* 0.0946 FIRE: 25 15:36:21 -51514.848899* 0.0928 FIRE: 26 15:36:21 -51514.848901* 0.0893 FIRE: 27 15:36:21 -51514.848905* 0.0841 FIRE: 28 15:36:21 -51514.848909* 0.0774 FIRE: 29 15:36:21 -51514.848913* 0.0692 FIRE: 30 15:36:21 -51514.848918* 0.0597 FIRE: 31 15:36:21 -51514.848923* 0.0492 FIRE: 32 15:36:21 -51514.848927* 0.0367 FIRE: 33 15:36:21 -51514.848930* 0.0221 FIRE: 34 15:36:21 -51514.848932* 0.0135 FIRE: 35 15:36:21 -51514.848932* 0.0208 FIRE: 36 15:36:21 -51514.848932* 0.0206 FIRE: 37 15:36:21 -51514.848932* 0.0202 FIRE: 38 15:36:21 -51514.848932* 0.0196 FIRE: 39 15:36:21 -51514.848932* 0.0188 FIRE: 40 15:36:22 -51514.848932* 0.0179 FIRE: 41 15:36:22 -51514.848932* 0.0167 FIRE: 42 15:36:22 -51514.848932* 0.0155 FIRE: 43 15:36:22 -51514.848933* 0.0139 FIRE: 44 15:36:22 -51514.848933* 0.0120 FIRE: 45 15:36:22 -51514.848933* 0.0097 FIRE: 46 15:36:22 -51514.848933* 0.0069 FIRE: 47 15:36:22 -51514.848933* 0.0048 FIRE: 48 15:36:22 -51514.848933* 0.0035 FIRE: 49 15:36:22 -51514.848933* 0.0039 FIRE: 50 15:36:22 -51514.848933* 0.0039 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.227874 Iterations: 125 Function evaluations: 279 Current VFE: 1133.2278743245406 Energy of Supercell: -52854.539853785755 Unrelaxed Cell Volume: 1092.9588665726556 Current Relaxed Cell Volume: 1092.2880097174086 Current Relaxation Volume: 0.6708568552469387 Current Cell: [[1.02986205e+01 0.00000000e+00 0.00000000e+00] [6.21374368e-08 1.02986205e+01 0.00000000e+00] [6.60604500e-08 2.54087668e-08 1.02986205e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:36:38 -51514.848933* 0.0039 FIRE: 1 15:36:38 -51514.848314* 0.4220 FIRE: 2 15:36:38 -51514.465156* 10.9389 FIRE: 3 15:36:38 -51502.988350* 61.8857 FIRE: 4 15:36:38 -51509.941144* 40.3558 FIRE: 5 15:36:38 -51513.150352* 23.7974 FIRE: 6 15:36:39 -51514.827535* 2.5383 FIRE: 7 15:36:39 -51514.831681* 2.2726 FIRE: 8 15:36:39 -51514.838318* 1.7688 FIRE: 9 15:36:39 -51514.844797* 1.0795 FIRE: 10 15:36:39 -51514.848534* 0.3020 FIRE: 11 15:36:39 -51514.848066* 0.5475 FIRE: 12 15:36:39 -51514.848109* 0.5336 FIRE: 13 15:36:39 -51514.848192* 0.5063 FIRE: 14 15:36:39 -51514.848305* 0.4661 FIRE: 15 15:36:39 -51514.848437* 0.4142 FIRE: 16 15:36:39 -51514.848575* 0.3517 FIRE: 17 15:36:39 -51514.848705* 0.2805 FIRE: 18 15:36:39 -51514.848813* 0.2021 FIRE: 19 15:36:39 -51514.848895* 0.1099 FIRE: 20 15:36:39 -51514.848929* 0.0472 FIRE: 21 15:36:39 -51514.848900* 0.1005 FIRE: 22 15:36:39 -51514.848901* 0.0994 FIRE: 23 15:36:39 -51514.848902* 0.0971 FIRE: 24 15:36:40 -51514.848904* 0.0936 FIRE: 25 15:36:40 -51514.848907* 0.0891 FIRE: 26 15:36:40 -51514.848910* 0.0836 FIRE: 27 15:36:40 -51514.848913* 0.0771 FIRE: 28 15:36:40 -51514.848917* 0.0697 FIRE: 29 15:36:40 -51514.848921* 0.0606 FIRE: 30 15:36:40 -51514.848925* 0.0496 FIRE: 31 15:36:40 -51514.848928* 0.0365 FIRE: 32 15:36:40 -51514.848931* 0.0211 FIRE: 33 15:36:40 -51514.848933* 0.0133 FIRE: 34 15:36:40 -51514.848932* 0.0147 FIRE: 35 15:36:40 -51514.848932* 0.0146 FIRE: 36 15:36:40 -51514.848933* 0.0144 FIRE: 37 15:36:40 -51514.848933* 0.0140 FIRE: 38 15:36:41 -51514.848933* 0.0135 FIRE: 39 15:36:41 -51514.848933* 0.0129 FIRE: 40 15:36:41 -51514.848933* 0.0121 FIRE: 41 15:36:41 -51514.848933* 0.0113 FIRE: 42 15:36:41 -51514.848933* 0.0103 FIRE: 43 15:36:41 -51514.848933* 0.0090 FIRE: 44 15:36:41 -51514.848933* 0.0075 FIRE: 45 15:36:41 -51514.848933* 0.0069 FIRE: 46 15:36:41 -51514.848933* 0.0061 FIRE: 47 15:36:41 -51514.848933* 0.0051 FIRE: 48 15:36:41 -51514.848933* 0.0038 FIRE: 49 15:36:41 -51514.848933* 0.0038 FIRE: 50 15:36:41 -51514.848933* 0.0038 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.227874 Iterations: 106 Function evaluations: 257 Current VFE: 1133.2278742924536 Energy of Supercell: -52854.539853785755 Unrelaxed Cell Volume: 1092.9588665726556 Current Relaxed Cell Volume: 1092.287998024895 Current Relaxation Volume: 0.6708685477606195 Current Cell: [[1.02986205e+01 0.00000000e+00 0.00000000e+00] [6.39665825e-08 1.02986205e+01 0.00000000e+00] [6.62763734e-08 2.52515206e-08 1.02986205e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:36:55 -51514.848933* 0.0037 FIRE: 1 15:36:55 -51514.848814* 0.1516 FIRE: 2 15:36:55 -51514.795619* 3.9296 FIRE: 3 15:36:55 -51513.292209* 22.3399 FIRE: 4 15:36:55 -51514.201637* 14.6519 FIRE: 5 15:36:55 -51514.624258* 8.6295 FIRE: 6 15:36:56 -51514.845921* 0.9362 FIRE: 7 15:36:56 -51514.846474* 0.8391 FIRE: 8 15:36:56 -51514.847365* 0.6548 FIRE: 9 15:36:56 -51514.848246* 0.4081 FIRE: 10 15:36:56 -51514.848780* 0.2438 FIRE: 11 15:36:56 -51514.848783* 0.1872 FIRE: 12 15:36:56 -51514.848789* 0.1825 FIRE: 13 15:36:56 -51514.848801* 0.1732 FIRE: 14 15:36:56 -51514.848817* 0.1596 FIRE: 15 15:36:56 -51514.848836* 0.1518 FIRE: 16 15:36:56 -51514.848856* 0.1431 FIRE: 17 15:36:56 -51514.848875* 0.1327 FIRE: 18 15:36:56 -51514.848893* 0.1206 FIRE: 19 15:36:56 -51514.848908* 0.1054 FIRE: 20 15:36:56 -51514.848918* 0.0862 FIRE: 21 15:36:56 -51514.848922* 0.0623 FIRE: 22 15:36:56 -51514.848922* 0.0620 FIRE: 23 15:36:56 -51514.848922* 0.0615 FIRE: 24 15:36:56 -51514.848923* 0.0607 FIRE: 25 15:36:57 -51514.848923* 0.0596 FIRE: 26 15:36:57 -51514.848924* 0.0583 FIRE: 27 15:36:57 -51514.848925* 0.0567 FIRE: 28 15:36:57 -51514.848925* 0.0549 FIRE: 29 15:36:57 -51514.848926* 0.0526 FIRE: 30 15:36:57 -51514.848927* 0.0497 FIRE: 31 15:36:57 -51514.848928* 0.0461 FIRE: 32 15:36:57 -51514.848929* 0.0417 FIRE: 33 15:36:57 -51514.848930* 0.0363 FIRE: 34 15:36:57 -51514.848931* 0.0297 FIRE: 35 15:36:57 -51514.848932* 0.0219 FIRE: 36 15:36:57 -51514.848932* 0.0129 FIRE: 37 15:36:57 -51514.848933* 0.0131 FIRE: 38 15:36:57 -51514.848933* 0.0123 FIRE: 39 15:36:57 -51514.848933* 0.0121 FIRE: 40 15:36:57 -51514.848933* 0.0116 FIRE: 41 15:36:57 -51514.848933* 0.0109 FIRE: 42 15:36:57 -51514.848933* 0.0100 FIRE: 43 15:36:57 -51514.848933* 0.0089 FIRE: 44 15:36:58 -51514.848933* 0.0076 FIRE: 45 15:36:58 -51514.848933* 0.0062 FIRE: 46 15:36:58 -51514.848933* 0.0053 FIRE: 47 15:36:58 -51514.848933* 0.0047 FIRE: 48 15:36:58 -51514.848933* 0.0039 FIRE: 49 15:36:58 -51514.848933* 0.0029 FIRE: 50 15:36:58 -51514.848933* 0.0029 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.227874 Iterations: 121 Function evaluations: 276 Current VFE: 1133.2278742837807 Energy of Supercell: -52854.539853785755 Unrelaxed Cell Volume: 1092.9588665726556 Current Relaxed Cell Volume: 1092.2880003885873 Current Relaxation Volume: 0.6708661840682453 Current Cell: [[1.02986205e+01 0.00000000e+00 0.00000000e+00] [6.23653558e-08 1.02986205e+01 0.00000000e+00] [6.91452122e-08 2.62417749e-08 1.02986205e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:37:13 -51514.848933* 0.0029 FIRE: 1 15:37:13 -51514.848792* 0.2026 FIRE: 2 15:37:13 -51514.770968* 5.0634 FIRE: 3 15:37:13 -51512.475999* 28.1179 FIRE: 4 15:37:13 -51513.862806* 18.0861 FIRE: 5 15:37:13 -51514.507349* 10.6413 FIRE: 6 15:37:13 -51514.844561* 1.1871 FIRE: 7 15:37:13 -51514.845395* 1.0649 FIRE: 8 15:37:13 -51514.846732* 0.8332 FIRE: 9 15:37:13 -51514.848042* 0.5159 FIRE: 10 15:37:13 -51514.848808* 0.1910 FIRE: 11 15:37:13 -51514.848744* 0.2331 FIRE: 12 15:37:13 -51514.848753* 0.2270 FIRE: 13 15:37:13 -51514.848769* 0.2151 FIRE: 14 15:37:13 -51514.848792* 0.1976 FIRE: 15 15:37:13 -51514.848819* 0.1749 FIRE: 16 15:37:13 -51514.848848* 0.1478 FIRE: 17 15:37:13 -51514.848875* 0.1183 FIRE: 18 15:37:13 -51514.848898* 0.0880 FIRE: 19 15:37:13 -51514.848916* 0.0739 FIRE: 20 15:37:14 -51514.848926* 0.0617 FIRE: 21 15:37:14 -51514.848924* 0.0452 FIRE: 22 15:37:14 -51514.848924* 0.0447 FIRE: 23 15:37:14 -51514.848924* 0.0440 FIRE: 24 15:37:14 -51514.848925* 0.0434 FIRE: 25 15:37:14 -51514.848925* 0.0426 FIRE: 26 15:37:14 -51514.848926* 0.0415 FIRE: 27 15:37:14 -51514.848927* 0.0403 FIRE: 28 15:37:14 -51514.848928* 0.0389 FIRE: 29 15:37:14 -51514.848929* 0.0370 FIRE: 30 15:37:14 -51514.848929* 0.0348 FIRE: 31 15:37:14 -51514.848930* 0.0319 FIRE: 32 15:37:14 -51514.848931* 0.0284 FIRE: 33 15:37:14 -51514.848932* 0.0241 FIRE: 34 15:37:14 -51514.848932* 0.0188 FIRE: 35 15:37:14 -51514.848932* 0.0137 FIRE: 36 15:37:14 -51514.848932* 0.0136 FIRE: 37 15:37:14 -51514.848933* 0.0133 FIRE: 38 15:37:14 -51514.848933* 0.0130 FIRE: 39 15:37:15 -51514.848933* 0.0125 FIRE: 40 15:37:15 -51514.848933* 0.0119 FIRE: 41 15:37:15 -51514.848933* 0.0115 FIRE: 42 15:37:15 -51514.848933* 0.0112 FIRE: 43 15:37:15 -51514.848933* 0.0107 FIRE: 44 15:37:15 -51514.848933* 0.0102 FIRE: 45 15:37:15 -51514.848933* 0.0095 FIRE: 46 15:37:15 -51514.848933* 0.0086 FIRE: 47 15:37:15 -51514.848933* 0.0076 FIRE: 48 15:37:15 -51514.848933* 0.0062 FIRE: 49 15:37:15 -51514.848933* 0.0046 FIRE: 50 15:37:15 -51514.848933* 0.0042 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.227874 Iterations: 116 Function evaluations: 266 Current VFE: 1133.2278743221977 Energy of Supercell: -52854.539853785755 Unrelaxed Cell Volume: 1092.9588665726556 Current Relaxed Cell Volume: 1092.2880060010884 Current Relaxation Volume: 0.6708605715671183 Current Cell: [[1.02986205e+01 0.00000000e+00 0.00000000e+00] [6.30103438e-08 1.02986205e+01 0.00000000e+00] [6.93433573e-08 2.65448249e-08 1.02986205e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:37:29 -51514.848933* 0.0042 FIRE: 1 15:37:29 -51514.848400* 0.4258 FIRE: 2 15:37:29 -51514.520266* 10.8020 FIRE: 3 15:37:29 -51504.634326* 60.6010 FIRE: 4 15:37:29 -51510.543972* 39.9068 FIRE: 5 15:37:29 -51513.360006* 23.2766 FIRE: 6 15:37:29 -51514.828491* 3.0243 FIRE: 7 15:37:30 -51514.832533* 2.7062 FIRE: 8 15:37:30 -51514.838963* 2.1038 FIRE: 9 15:37:30 -51514.845153* 1.2812 FIRE: 10 15:37:30 -51514.848584* 0.3264 FIRE: 11 15:37:30 -51514.847932* 0.6471 FIRE: 12 15:37:30 -51514.847983* 0.6295 FIRE: 13 15:37:30 -51514.848081* 0.5950 FIRE: 14 15:37:30 -51514.848215* 0.5443 FIRE: 15 15:37:30 -51514.848371* 0.4789 FIRE: 16 15:37:30 -51514.848532* 0.4006 FIRE: 17 15:37:30 -51514.848681* 0.3115 FIRE: 18 15:37:30 -51514.848803* 0.2176 FIRE: 19 15:37:30 -51514.848891* 0.1156 FIRE: 20 15:37:30 -51514.848921* 0.0705 FIRE: 21 15:37:30 -51514.848921* 0.0702 FIRE: 22 15:37:30 -51514.848921* 0.0696 FIRE: 23 15:37:30 -51514.848921* 0.0687 FIRE: 24 15:37:30 -51514.848922* 0.0675 FIRE: 25 15:37:30 -51514.848922* 0.0660 FIRE: 26 15:37:31 -51514.848923* 0.0643 FIRE: 27 15:37:31 -51514.848924* 0.0622 FIRE: 28 15:37:31 -51514.848925* 0.0597 FIRE: 29 15:37:31 -51514.848926* 0.0565 FIRE: 30 15:37:31 -51514.848927* 0.0526 FIRE: 31 15:37:31 -51514.848928* 0.0478 FIRE: 32 15:37:31 -51514.848929* 0.0420 FIRE: 33 15:37:31 -51514.848930* 0.0355 FIRE: 34 15:37:31 -51514.848931* 0.0297 FIRE: 35 15:37:31 -51514.848932* 0.0226 FIRE: 36 15:37:31 -51514.848932* 0.0145 FIRE: 37 15:37:31 -51514.848933* 0.0118 FIRE: 38 15:37:31 -51514.848933* 0.0100 FIRE: 39 15:37:31 -51514.848933* 0.0099 FIRE: 40 15:37:31 -51514.848933* 0.0097 FIRE: 41 15:37:31 -51514.848933* 0.0094 FIRE: 42 15:37:31 -51514.848933* 0.0089 FIRE: 43 15:37:31 -51514.848933* 0.0084 FIRE: 44 15:37:31 -51514.848933* 0.0078 FIRE: 45 15:37:32 -51514.848933* 0.0071 FIRE: 46 15:37:32 -51514.848933* 0.0062 FIRE: 47 15:37:32 -51514.848933* 0.0052 FIRE: 48 15:37:32 -51514.848933* 0.0044 FIRE: 49 15:37:32 -51514.848933* 0.0037 FIRE: 50 15:37:32 -51514.848933* 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.227874 Iterations: 130 Function evaluations: 288 Current VFE: 1133.2278742989802 Energy of Supercell: -52854.539853785755 Unrelaxed Cell Volume: 1092.9588665726556 Current Relaxed Cell Volume: 1092.2880068886514 Current Relaxation Volume: 0.6708596840041992 Current Cell: [[1.02986205e+01 0.00000000e+00 0.00000000e+00] [6.46603644e-08 1.02986205e+01 0.00000000e+00] [7.18851896e-08 2.56911530e-08 1.02986205e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:37:47 -51514.848933* 0.0037 FIRE: 1 15:37:47 -51514.848584* 0.2305 FIRE: 2 15:37:47 -51514.560165* 6.5578 FIRE: 3 15:37:47 -51501.868547* 43.6908 FIRE: 4 15:37:47 -51503.534204* 40.2123 FIRE: 5 15:37:47 -51511.831313* 20.9312 FIRE: 6 15:37:47 -51514.315376* 8.4660 FIRE: 7 15:37:47 -51514.436606* 7.4421 FIRE: 8 15:37:47 -51514.622192* 5.5180 FIRE: 9 15:37:47 -51514.785070* 2.9266 FIRE: 10 15:37:48 -51514.848836* 0.2226 FIRE: 11 15:37:48 -51514.848838* 0.2202 FIRE: 12 15:37:48 -51514.848843* 0.2155 FIRE: 13 15:37:48 -51514.848848* 0.2085 FIRE: 14 15:37:48 -51514.848856* 0.1993 FIRE: 15 15:37:48 -51514.848865* 0.1879 FIRE: 16 15:37:48 -51514.848874* 0.1747 FIRE: 17 15:37:48 -51514.848884* 0.1595 FIRE: 18 15:37:48 -51514.848894* 0.1410 FIRE: 19 15:37:48 -51514.848905* 0.1192 FIRE: 20 15:37:48 -51514.848916* 0.0944 FIRE: 21 15:37:48 -51514.848925* 0.0650 FIRE: 22 15:37:48 -51514.848930* 0.0309 FIRE: 23 15:37:48 -51514.848932* 0.0160 FIRE: 24 15:37:48 -51514.848932* 0.0157 FIRE: 25 15:37:48 -51514.848932* 0.0152 FIRE: 26 15:37:48 -51514.848932* 0.0145 FIRE: 27 15:37:48 -51514.848932* 0.0135 FIRE: 28 15:37:48 -51514.848933* 0.0123 FIRE: 29 15:37:49 -51514.848933* 0.0110 FIRE: 30 15:37:49 -51514.848933* 0.0094 FIRE: 31 15:37:49 -51514.848933* 0.0076 FIRE: 32 15:37:49 -51514.848933* 0.0057 FIRE: 33 15:37:49 -51514.848933* 0.0050 FIRE: 34 15:37:49 -51514.848933* 0.0056 FIRE: 35 15:37:49 -51514.848933* 0.0055 FIRE: 36 15:37:49 -51514.848933* 0.0055 FIRE: 37 15:37:49 -51514.848933* 0.0053 FIRE: 38 15:37:49 -51514.848933* 0.0051 FIRE: 39 15:37:49 -51514.848933* 0.0049 FIRE: 40 15:37:49 -51514.848933* 0.0045 FIRE: 41 15:37:49 -51514.848933* 0.0041 FIRE: 42 15:37:49 -51514.848933* 0.0037 FIRE: 43 15:37:49 -51514.848933* 0.0032 FIRE: 44 15:37:49 -51514.848933* 0.0025 FIRE: 45 15:37:49 -51514.848933* 0.0018 FIRE: 46 15:37:49 -51514.848933* 0.0010 FIRE: 47 15:37:49 -51514.848933* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.227874 Iterations: 118 Function evaluations: 269 Current VFE: 1133.2278742615235 Energy of Supercell: -52854.539853785755 Unrelaxed Cell Volume: 1092.9588665726556 Current Relaxed Cell Volume: 1092.288004925483 Current Relaxation Volume: 0.6708616471726145 Current Cell: [[1.02986205e+01 0.00000000e+00 0.00000000e+00] [6.61486686e-08 1.02986205e+01 0.00000000e+00] [7.05165546e-08 2.62836931e-08 1.02986205e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:38:04 -51514.848933* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.227874 Iterations: 114 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:38:17 -51514.848933* 0.0008 FIRE: 1 15:38:18 -51514.848911* 0.0708 FIRE: 2 15:38:18 -51514.831238* 1.8981 FIRE: 3 15:38:18 -51514.069624* 12.3573 FIRE: 4 15:38:18 -51514.181410* 10.8214 FIRE: 5 15:38:18 -51514.670086* 5.7299 FIRE: 6 15:38:18 -51514.817911* 2.1087 FIRE: 7 15:38:18 -51514.824957* 1.8565 FIRE: 8 15:38:18 -51514.835746* 1.3823 FIRE: 9 15:38:18 -51514.845216* 0.7431 FIRE: 10 15:38:18 -51514.848926* 0.0462 FIRE: 11 15:38:18 -51514.848927* 0.0457 FIRE: 12 15:38:18 -51514.848927* 0.0446 FIRE: 13 15:38:18 -51514.848927* 0.0431 FIRE: 14 15:38:18 -51514.848928* 0.0410 FIRE: 15 15:38:18 -51514.848929* 0.0385 FIRE: 16 15:38:18 -51514.848929* 0.0355 FIRE: 17 15:38:18 -51514.848930* 0.0321 FIRE: 18 15:38:18 -51514.848931* 0.0280 FIRE: 19 15:38:18 -51514.848932* 0.0229 FIRE: 20 15:38:19 -51514.848932* 0.0171 Optimization terminated successfully. Current function value: 1133.227875 Iterations: 158 Function evaluations: 394 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1133.2278751884369 Vacancy Formation Energy (unrelaxed): 1155.8679524990075 Unrelaxed Cell Volume: 1092.9588665726556 Relaxed Cell Volume: 1092.288004925483 Relaxation Volume: 0.6708616471726145 Relaxed Cell Vector: [10.29862043675018, 6.788130643031587e-08, 10.298620436103995, 7.176488653945653e-08, 2.6473794396189252e-08, 10.298620443545436] Unrelaxed Cell Vector: [10.300728470087053, 0.0, 10.300728470087053, 0.0, 0.0, 10.300728470087053] Relaxed Cell: [[1.02986204e+01 0.00000000e+00 0.00000000e+00] [6.78813064e-08 1.02986204e+01 0.00000000e+00] [7.17648865e-08 2.64737944e-08 1.02986204e+01]] Unrelaxed Cell: [[10.30072847 0. 0. ] [ 0. 10.30072847 0. ] [ 0. 0. 10.30072847]] Supercell Size: 5 Unrelaxed Cell: [[12.87591059 0. 0. ] [ 0. 12.87591059 0. ] [ 0. 0. 12.87591059]] Unrelaxed Cell Vector: [12.875910587608816, 0.0, 12.875910587608816, 0.0, 0.0, 12.875910587608816] Unrelaxed Cell Energy: -103231.52315192476 Energy of Unrelaxed Cell With Vacancy: -103231.52315192476 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:38:40 -101869.192153* 117.4983 FIRE: 1 15:38:40 -101839.161660* 189.4462 FIRE: 2 15:38:40 -101861.496030* 119.2153 FIRE: 3 15:38:40 -101832.176877* 141.6653 FIRE: 4 15:38:40 -101881.472404* 41.6869 FIRE: 5 15:38:40 -101887.200333* 27.3477 FIRE: 6 15:38:40 -101890.958141* 3.5960 FIRE: 7 15:38:40 -101888.172625* 21.7351 FIRE: 8 15:38:40 -101888.672677* 19.8458 FIRE: 9 15:38:40 -101889.490979* 16.2320 FIRE: 10 15:38:41 -101890.330314* 11.2058 FIRE: 11 15:38:41 -101890.886644* 5.1919 FIRE: 12 15:38:41 -101890.961431* 1.9594 FIRE: 13 15:38:41 -101890.963377* 1.9116 FIRE: 14 15:38:41 -101890.967084* 1.8172 FIRE: 15 15:38:41 -101890.972195* 1.6785 FIRE: 16 15:38:41 -101890.978221* 1.4990 FIRE: 17 15:38:41 -101890.984584* 1.2829 FIRE: 18 15:38:41 -101890.990675* 1.0358 FIRE: 19 15:38:41 -101890.995912* 0.7975 FIRE: 20 15:38:42 -101891.000105* 0.5169 FIRE: 21 15:38:42 -101891.002245* 0.1855 FIRE: 22 15:38:42 -101891.001334* 0.3214 FIRE: 23 15:38:42 -101891.001357* 0.3179 FIRE: 24 15:38:42 -101891.001400* 0.3109 FIRE: 25 15:38:42 -101891.001463* 0.3006 FIRE: 26 15:38:42 -101891.001543* 0.2870 FIRE: 27 15:38:42 -101891.001637* 0.2702 FIRE: 28 15:38:42 -101891.001739* 0.2506 FIRE: 29 15:38:42 -101891.001847* 0.2282 FIRE: 30 15:38:43 -101891.001966* 0.2005 FIRE: 31 15:38:43 -101891.002090* 0.1670 FIRE: 32 15:38:43 -101891.002209* 0.1269 FIRE: 33 15:38:43 -101891.002307* 0.0799 FIRE: 34 15:38:43 -101891.002366* 0.0357 FIRE: 35 15:38:43 -101891.002364* 0.0338 FIRE: 36 15:38:43 -101891.002364* 0.0335 FIRE: 37 15:38:43 -101891.002364* 0.0329 FIRE: 38 15:38:43 -101891.002365* 0.0321 FIRE: 39 15:38:43 -101891.002366* 0.0309 FIRE: 40 15:38:44 -101891.002366* 0.0295 FIRE: 41 15:38:44 -101891.002367* 0.0278 FIRE: 42 15:38:44 -101891.002368* 0.0259 FIRE: 43 15:38:44 -101891.002369* 0.0235 FIRE: 44 15:38:44 -101891.002371* 0.0206 FIRE: 45 15:38:44 -101891.002372* 0.0171 FIRE: 46 15:38:44 -101891.002373* 0.0129 FIRE: 47 15:38:44 -101891.002374* 0.0080 FIRE: 48 15:38:44 -101891.002375* 0.0034 FIRE: 49 15:38:44 -101891.002375* 0.0040 FIRE: 50 15:38:45 -101891.002375* 0.0039 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.544291 Iterations: 441 Function evaluations: 766 Current VFE: 1133.5442905165837 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.018695788137 Current Relaxation Volume: 0.6665904865803896 Current Cell: [[ 1.28745702e+01 0.00000000e+00 0.00000000e+00] [-2.16636348e-08 1.28745702e+01 0.00000000e+00] [-2.87221031e-08 -2.13712717e-08 1.28745702e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:40:03 -101891.515815* 0.6311 FIRE: 1 15:40:03 -101887.104925* 37.1458 FIRE: 2 15:40:03 -101811.382306* 146.6453 FIRE: 3 15:40:03 -101878.832247* 32.3379 FIRE: 4 15:40:03 -101890.321583* 13.1016 FIRE: 5 15:40:03 -101890.964616* 8.7417 FIRE: 6 15:40:03 -101891.467530* 3.0893 FIRE: 7 15:40:03 -101891.269630* 5.7881 FIRE: 8 15:40:04 -101891.310804* 5.2707 FIRE: 9 15:40:04 -101891.378993* 4.2825 FIRE: 10 15:40:04 -101891.450811* 2.9125 FIRE: 11 15:40:04 -101891.501799* 1.2849 FIRE: 12 15:40:04 -101891.515072* 0.5077 FIRE: 13 15:40:04 -101891.515174* 0.4952 FIRE: 14 15:40:04 -101891.515369* 0.4706 FIRE: 15 15:40:04 -101891.515638* 0.4346 FIRE: 16 15:40:04 -101891.515955* 0.3879 FIRE: 17 15:40:04 -101891.516290* 0.3319 FIRE: 18 15:40:05 -101891.516611* 0.2680 FIRE: 19 15:40:05 -101891.516890* 0.2076 FIRE: 20 15:40:05 -101891.517119* 0.1921 FIRE: 21 15:40:05 -101891.517251* 0.1700 FIRE: 22 15:40:05 -101891.517253* 0.1366 FIRE: 23 15:40:05 -101891.517255* 0.1359 FIRE: 24 15:40:05 -101891.517259* 0.1346 FIRE: 25 15:40:05 -101891.517264* 0.1327 FIRE: 26 15:40:05 -101891.517271* 0.1302 FIRE: 27 15:40:05 -101891.517278* 0.1270 FIRE: 28 15:40:06 -101891.517287* 0.1233 FIRE: 29 15:40:06 -101891.517297* 0.1189 FIRE: 30 15:40:06 -101891.517308* 0.1134 FIRE: 31 15:40:06 -101891.517320* 0.1066 FIRE: 32 15:40:06 -101891.517332* 0.0981 FIRE: 33 15:40:06 -101891.517344* 0.0877 FIRE: 34 15:40:06 -101891.517355* 0.0750 FIRE: 35 15:40:06 -101891.517363* 0.0598 FIRE: 36 15:40:06 -101891.517369* 0.0422 FIRE: 37 15:40:06 -101891.517372* 0.0438 FIRE: 38 15:40:07 -101891.517373* 0.0424 FIRE: 39 15:40:07 -101891.517374* 0.0419 FIRE: 40 15:40:07 -101891.517374* 0.0408 FIRE: 41 15:40:07 -101891.517375* 0.0393 FIRE: 42 15:40:07 -101891.517377* 0.0372 FIRE: 43 15:40:07 -101891.517378* 0.0347 FIRE: 44 15:40:07 -101891.517380* 0.0317 FIRE: 45 15:40:07 -101891.517381* 0.0284 FIRE: 46 15:40:07 -101891.517383* 0.0244 FIRE: 47 15:40:07 -101891.517384* 0.0195 FIRE: 48 15:40:08 -101891.517385* 0.0139 FIRE: 49 15:40:08 -101891.517386* 0.0075 FIRE: 50 15:40:08 -101891.517386* 0.0087 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542715 Iterations: 143 Function evaluations: 321 Current VFE: 1133.5427150977048 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.0166682432964 Current Relaxation Volume: 0.6686180314209196 Current Cell: [[ 1.28745661e+01 0.00000000e+00 0.00000000e+00] [-2.14880749e-08 1.28745661e+01 0.00000000e+00] [-2.93957453e-08 -2.15722842e-08 1.28745662e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:40:41 -101891.517391* 0.0087 FIRE: 1 15:40:41 -101891.512661* 0.6670 FIRE: 2 15:40:41 -101888.812803* 16.4181 FIRE: 3 15:40:41 -101805.967456* 98.6900 FIRE: 4 15:40:41 -101862.841713* 60.0554 FIRE: 5 15:40:41 -101881.775338* 34.8479 FIRE: 6 15:40:41 -101891.336556* 4.9363 FIRE: 7 15:40:41 -101891.372164* 4.3951 FIRE: 8 15:40:41 -101891.428893* 3.3698 FIRE: 9 15:40:41 -101891.483674* 1.9696 FIRE: 10 15:40:42 -101891.514268* 0.5208 FIRE: 11 15:40:42 -101891.508527* 1.3138 FIRE: 12 15:40:42 -101891.508965* 1.2830 FIRE: 13 15:40:42 -101891.509795* 1.2222 FIRE: 14 15:40:42 -101891.510933* 1.1329 FIRE: 15 15:40:42 -101891.512262* 1.0174 FIRE: 16 15:40:42 -101891.513646* 0.8785 FIRE: 17 15:40:42 -101891.514943* 0.7198 FIRE: 18 15:40:42 -101891.516023* 0.5451 FIRE: 19 15:40:42 -101891.516834* 0.3390 FIRE: 20 15:40:43 -101891.517163* 0.1033 FIRE: 21 15:40:43 -101891.516905* 0.2136 FIRE: 22 15:40:43 -101891.516914* 0.2115 FIRE: 23 15:40:43 -101891.516932* 0.2073 FIRE: 24 15:40:43 -101891.516957* 0.2011 FIRE: 25 15:40:43 -101891.516988* 0.1930 FIRE: 26 15:40:43 -101891.517025* 0.1829 FIRE: 27 15:40:43 -101891.517066* 0.1711 FIRE: 28 15:40:43 -101891.517108* 0.1577 FIRE: 29 15:40:43 -101891.517156* 0.1412 FIRE: 30 15:40:44 -101891.517206* 0.1211 FIRE: 31 15:40:44 -101891.517254* 0.0972 FIRE: 32 15:40:44 -101891.517296* 0.0712 FIRE: 33 15:40:44 -101891.517325* 0.0542 FIRE: 34 15:40:44 -101891.517337* 0.0847 FIRE: 35 15:40:44 -101891.517333* 0.1091 FIRE: 36 15:40:44 -101891.517333* 0.1083 FIRE: 37 15:40:44 -101891.517335* 0.1066 FIRE: 38 15:40:44 -101891.517337* 0.1042 FIRE: 39 15:40:44 -101891.517340* 0.1009 FIRE: 40 15:40:45 -101891.517343* 0.0969 FIRE: 41 15:40:45 -101891.517347* 0.0921 FIRE: 42 15:40:45 -101891.517351* 0.0867 FIRE: 43 15:40:45 -101891.517356* 0.0801 FIRE: 44 15:40:45 -101891.517361* 0.0719 FIRE: 45 15:40:45 -101891.517366* 0.0622 FIRE: 46 15:40:45 -101891.517371* 0.0507 FIRE: 47 15:40:45 -101891.517375* 0.0377 FIRE: 48 15:40:45 -101891.517379* 0.0234 FIRE: 49 15:40:45 -101891.517381* 0.0241 FIRE: 50 15:40:46 -101891.517383* 0.0255 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542723 Iterations: 121 Function evaluations: 277 Current VFE: 1133.5427230087662 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.016641072882 Current Relaxation Volume: 0.6686452018352611 Current Cell: [[ 1.28745660e+01 0.00000000e+00 0.00000000e+00] [-2.18699734e-08 1.28745661e+01 0.00000000e+00] [-3.00964043e-08 -2.21400716e-08 1.28745661e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:41:14 -101891.517383* 0.0255 FIRE: 1 15:41:14 -101891.474144* 2.0580 FIRE: 2 15:41:14 -101865.188381* 60.0138 FIRE: 3 15:41:14 -101800.844653* 117.6059 FIRE: 4 15:41:14 -101865.213494* 62.2685 FIRE: 5 15:41:14 -101882.636387* 36.0601 FIRE: 6 15:41:15 -101891.339697* 5.4043 FIRE: 7 15:41:15 -101891.374766* 4.8653 FIRE: 8 15:41:15 -101891.430604* 3.8428 FIRE: 9 15:41:15 -101891.484456* 2.4421 FIRE: 10 15:41:15 -101891.514407* 0.8059 FIRE: 11 15:41:15 -101891.508523* 0.9974 FIRE: 12 15:41:15 -101891.508961* 0.9703 FIRE: 13 15:41:15 -101891.509793* 0.9168 FIRE: 14 15:41:15 -101891.510932* 0.8383 FIRE: 15 15:41:15 -101891.512262* 0.7369 FIRE: 16 15:41:16 -101891.513647* 0.6154 FIRE: 17 15:41:16 -101891.514944* 0.4771 FIRE: 18 15:41:16 -101891.516022* 0.3481 FIRE: 19 15:41:16 -101891.516830* 0.2025 FIRE: 20 15:41:16 -101891.517154* 0.1393 FIRE: 21 15:41:16 -101891.516894* 0.3183 FIRE: 22 15:41:16 -101891.516903* 0.3154 FIRE: 23 15:41:16 -101891.516920* 0.3097 FIRE: 24 15:41:16 -101891.516946* 0.3012 FIRE: 25 15:41:16 -101891.516978* 0.2900 FIRE: 26 15:41:17 -101891.517015* 0.2763 FIRE: 27 15:41:17 -101891.517057* 0.2601 FIRE: 28 15:41:17 -101891.517100* 0.2417 FIRE: 29 15:41:17 -101891.517148* 0.2190 FIRE: 30 15:41:17 -101891.517199* 0.1913 FIRE: 31 15:41:17 -101891.517248* 0.1583 FIRE: 32 15:41:17 -101891.517291* 0.1196 FIRE: 33 15:41:17 -101891.517321* 0.0756 FIRE: 34 15:41:17 -101891.517333* 0.0581 FIRE: 35 15:41:17 -101891.517329* 0.0667 FIRE: 36 15:41:18 -101891.517330* 0.0661 FIRE: 37 15:41:18 -101891.517332* 0.0651 FIRE: 38 15:41:18 -101891.517334* 0.0637 FIRE: 39 15:41:18 -101891.517337* 0.0619 FIRE: 40 15:41:18 -101891.517340* 0.0598 FIRE: 41 15:41:18 -101891.517344* 0.0572 FIRE: 42 15:41:18 -101891.517348* 0.0543 FIRE: 43 15:41:18 -101891.517353* 0.0507 FIRE: 44 15:41:18 -101891.517358* 0.0464 FIRE: 45 15:41:18 -101891.517364* 0.0414 FIRE: 46 15:41:19 -101891.517369* 0.0355 FIRE: 47 15:41:19 -101891.517374* 0.0291 FIRE: 48 15:41:19 -101891.517378* 0.0332 FIRE: 49 15:41:19 -101891.517380* 0.0386 FIRE: 50 15:41:19 -101891.517382* 0.0415 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542724 Iterations: 105 Function evaluations: 259 Current VFE: 1133.542723691091 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.016643051477 Current Relaxation Volume: 0.6686432232404513 Current Cell: [[ 1.28745661e+01 0.00000000e+00 0.00000000e+00] [-2.20750044e-08 1.28745661e+01 0.00000000e+00] [-3.03785581e-08 -2.26243857e-08 1.28745661e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:41:45 -101891.517382* 0.0415 FIRE: 1 15:41:46 -101891.473055* 2.8716 FIRE: 2 15:41:46 -101864.631786* 63.9821 FIRE: 3 15:41:46 -101801.658221* 110.5099 FIRE: 4 15:41:46 -101864.658777* 60.9498 FIRE: 5 15:41:46 -101882.473642* 35.5570 FIRE: 6 15:41:46 -101891.328638* 4.9844 FIRE: 7 15:41:46 -101891.365898* 4.4560 FIRE: 8 15:41:46 -101891.425212* 3.4549 FIRE: 9 15:41:46 -101891.482381* 2.0867 FIRE: 10 15:41:46 -101891.514125* 0.5361 FIRE: 11 15:41:47 -101891.507826* 1.2517 FIRE: 12 15:41:47 -101891.508297* 1.2225 FIRE: 13 15:41:47 -101891.509190* 1.1647 FIRE: 14 15:41:47 -101891.510414* 1.0799 FIRE: 15 15:41:47 -101891.511842* 0.9702 FIRE: 16 15:41:47 -101891.513329* 0.8383 FIRE: 17 15:41:47 -101891.514722* 0.6876 FIRE: 18 15:41:47 -101891.515881* 0.5218 FIRE: 19 15:41:47 -101891.516751* 0.3261 FIRE: 20 15:41:47 -101891.517105* 0.1065 FIRE: 21 15:41:48 -101891.516835* 0.2198 FIRE: 22 15:41:48 -101891.516845* 0.2174 FIRE: 23 15:41:48 -101891.516864* 0.2126 FIRE: 24 15:41:48 -101891.516892* 0.2055 FIRE: 25 15:41:48 -101891.516927* 0.1961 FIRE: 26 15:41:48 -101891.516968* 0.1847 FIRE: 27 15:41:48 -101891.517013* 0.1718 FIRE: 28 15:41:48 -101891.517060* 0.1586 FIRE: 29 15:41:48 -101891.517113* 0.1424 FIRE: 30 15:41:48 -101891.517169* 0.1227 FIRE: 31 15:41:49 -101891.517223* 0.1027 FIRE: 32 15:41:49 -101891.517271* 0.0816 FIRE: 33 15:41:49 -101891.517305* 0.0601 FIRE: 34 15:41:49 -101891.517321* 0.0864 FIRE: 35 15:41:49 -101891.517319* 0.1096 FIRE: 36 15:41:49 -101891.517320* 0.1088 FIRE: 37 15:41:49 -101891.517322* 0.1072 FIRE: 38 15:41:49 -101891.517325* 0.1048 FIRE: 39 15:41:49 -101891.517328* 0.1016 FIRE: 40 15:41:49 -101891.517332* 0.0978 FIRE: 41 15:41:50 -101891.517336* 0.0932 FIRE: 42 15:41:50 -101891.517341* 0.0880 FIRE: 43 15:41:50 -101891.517346* 0.0816 FIRE: 44 15:41:50 -101891.517352* 0.0737 FIRE: 45 15:41:50 -101891.517358* 0.0643 FIRE: 46 15:41:50 -101891.517364* 0.0533 FIRE: 47 15:41:50 -101891.517370* 0.0407 FIRE: 48 15:41:50 -101891.517374* 0.0274 FIRE: 49 15:41:50 -101891.517378* 0.0278 FIRE: 50 15:41:50 -101891.517380* 0.0277 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542726 Iterations: 114 Function evaluations: 266 Current VFE: 1133.5427255101386 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.0166389187966 Current Relaxation Volume: 0.6686473559207116 Current Cell: [[ 1.28745661e+01 0.00000000e+00 0.00000000e+00] [-2.26740875e-08 1.28745661e+01 0.00000000e+00] [-3.06008198e-08 -2.28826798e-08 1.28745661e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:42:18 -101891.517380* 0.0277 FIRE: 1 15:42:18 -101891.469646* 2.2901 FIRE: 2 15:42:18 -101862.986982* 61.7949 FIRE: 3 15:42:18 -101804.414099* 109.8499 FIRE: 4 15:42:18 -101863.034291* 62.6028 FIRE: 5 15:42:18 -101881.948971* 36.2622 FIRE: 6 15:42:18 -101891.309398* 5.3621 FIRE: 7 15:42:18 -101891.350373* 4.8013 FIRE: 8 15:42:18 -101891.415597* 3.7386 FIRE: 9 15:42:19 -101891.478464* 2.3477 FIRE: 10 15:42:19 -101891.513389* 0.7839 FIRE: 11 15:42:19 -101891.506619* 1.1646 FIRE: 12 15:42:19 -101891.507140* 1.1348 FIRE: 13 15:42:19 -101891.508131* 1.0762 FIRE: 14 15:42:19 -101891.509488* 0.9901 FIRE: 15 15:42:19 -101891.511073* 0.8790 FIRE: 16 15:42:19 -101891.512724* 0.7457 FIRE: 17 15:42:19 -101891.514275* 0.5939 FIRE: 18 15:42:19 -101891.515569* 0.4279 FIRE: 19 15:42:20 -101891.516549* 0.2351 FIRE: 20 15:42:20 -101891.516968* 0.1543 FIRE: 21 15:42:20 -101891.516708* 0.3263 FIRE: 22 15:42:20 -101891.516719* 0.3235 FIRE: 23 15:42:20 -101891.516741* 0.3179 FIRE: 24 15:42:20 -101891.516772* 0.3097 FIRE: 25 15:42:20 -101891.516813* 0.2988 FIRE: 26 15:42:20 -101891.516859* 0.2854 FIRE: 27 15:42:20 -101891.516911* 0.2697 FIRE: 28 15:42:20 -101891.516966* 0.2518 FIRE: 29 15:42:21 -101891.517027* 0.2297 FIRE: 30 15:42:21 -101891.517093* 0.2029 FIRE: 31 15:42:21 -101891.517158* 0.1708 FIRE: 32 15:42:21 -101891.517216* 0.1333 FIRE: 33 15:42:21 -101891.517261* 0.0908 FIRE: 34 15:42:21 -101891.517287* 0.0696 FIRE: 35 15:42:21 -101891.517294* 0.0785 FIRE: 36 15:42:21 -101891.517295* 0.0780 FIRE: 37 15:42:21 -101891.517297* 0.0770 FIRE: 38 15:42:21 -101891.517300* 0.0755 FIRE: 39 15:42:22 -101891.517304* 0.0735 FIRE: 40 15:42:22 -101891.517309* 0.0711 FIRE: 41 15:42:22 -101891.517314* 0.0682 FIRE: 42 15:42:22 -101891.517319* 0.0650 FIRE: 43 15:42:22 -101891.517326* 0.0611 FIRE: 44 15:42:22 -101891.517333* 0.0563 FIRE: 45 15:42:22 -101891.517341* 0.0508 FIRE: 46 15:42:22 -101891.517349* 0.0445 FIRE: 47 15:42:22 -101891.517357* 0.0377 FIRE: 48 15:42:22 -101891.517364* 0.0420 FIRE: 49 15:42:23 -101891.517370* 0.0458 FIRE: 50 15:42:23 -101891.517375* 0.0471 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542731 Iterations: 109 Function evaluations: 258 Current VFE: 1133.5427305671183 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.016639332317 Current Relaxation Volume: 0.6686469424003008 Current Cell: [[ 1.28745661e+01 0.00000000e+00 0.00000000e+00] [-2.34515410e-08 1.28745661e+01 0.00000000e+00] [-3.08850462e-08 -2.28171305e-08 1.28745661e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:42:49 -101891.517375* 0.0471 FIRE: 1 15:42:49 -101891.465282* 2.8549 FIRE: 2 15:42:49 -101862.219745* 64.4611 FIRE: 3 15:42:49 -101805.456521* 109.4141 FIRE: 4 15:42:49 -101862.299571* 64.2335 FIRE: 5 15:42:49 -101881.697770* 37.1736 FIRE: 6 15:42:50 -101891.300936* 5.7455 FIRE: 7 15:42:50 -101891.343313* 5.1500 FIRE: 8 15:42:50 -101891.410782* 4.0219 FIRE: 9 15:42:50 -101891.475852* 2.4804 FIRE: 10 15:42:50 -101891.512121* 0.6951 FIRE: 11 15:42:50 -101891.505648* 1.2906 FIRE: 12 15:42:50 -101891.506194* 1.2616 FIRE: 13 15:42:50 -101891.507229* 1.2045 FIRE: 14 15:42:50 -101891.508651* 1.1206 FIRE: 15 15:42:50 -101891.510313* 1.0120 FIRE: 16 15:42:51 -101891.512051* 0.8816 FIRE: 17 15:42:51 -101891.513690* 0.7326 FIRE: 18 15:42:51 -101891.515071* 0.5688 FIRE: 19 15:42:51 -101891.516140* 0.3761 FIRE: 20 15:42:51 -101891.516653* 0.1702 FIRE: 21 15:42:51 -101891.516487* 0.2902 FIRE: 22 15:42:51 -101891.516499* 0.2871 FIRE: 23 15:42:51 -101891.516524* 0.2810 FIRE: 24 15:42:51 -101891.516560* 0.2719 FIRE: 25 15:42:51 -101891.516605* 0.2600 FIRE: 26 15:42:52 -101891.516659* 0.2453 FIRE: 27 15:42:52 -101891.516718* 0.2282 FIRE: 28 15:42:52 -101891.516781* 0.2088 FIRE: 29 15:42:52 -101891.516853* 0.1852 FIRE: 30 15:42:52 -101891.516931* 0.1639 FIRE: 31 15:42:52 -101891.517011* 0.1419 FIRE: 32 15:42:52 -101891.517087* 0.1175 FIRE: 33 15:42:52 -101891.517153* 0.0959 FIRE: 34 15:42:52 -101891.517203* 0.1193 FIRE: 35 15:42:52 -101891.517235* 0.1372 FIRE: 36 15:42:53 -101891.517255* 0.1454 FIRE: 37 15:42:53 -101891.517272* 0.1410 FIRE: 38 15:42:53 -101891.517296* 0.1222 FIRE: 39 15:42:53 -101891.517327* 0.1015 FIRE: 40 15:42:53 -101891.517352* 0.0689 FIRE: 41 15:42:53 -101891.517347* 0.0403 FIRE: 42 15:42:53 -101891.517348* 0.0398 FIRE: 43 15:42:53 -101891.517350* 0.0389 FIRE: 44 15:42:53 -101891.517352* 0.0376 FIRE: 45 15:42:53 -101891.517355* 0.0359 FIRE: 46 15:42:54 -101891.517359* 0.0338 FIRE: 47 15:42:54 -101891.517363* 0.0313 FIRE: 48 15:42:54 -101891.517367* 0.0296 FIRE: 49 15:42:54 -101891.517371* 0.0287 FIRE: 50 15:42:54 -101891.517376* 0.0275 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542729 Iterations: 123 Function evaluations: 280 Current VFE: 1133.5427293401299 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.016687802083 Current Relaxation Volume: 0.6685984726341303 Current Cell: [[ 1.28745661e+01 0.00000000e+00 0.00000000e+00] [-2.40892299e-08 1.28745662e+01 0.00000000e+00] [-3.14373929e-08 -2.31175625e-08 1.28745662e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:43:23 -101891.517376* 0.0275 FIRE: 1 15:43:23 -101891.506028* 0.8464 FIRE: 2 15:43:23 -101890.893642* 9.4335 FIRE: 3 15:43:23 -101883.209263* 37.2587 FIRE: 4 15:43:23 -101886.172693* 31.0779 FIRE: 5 15:43:23 -101889.925092* 17.2449 FIRE: 6 15:43:23 -101891.309800* 5.2628 FIRE: 7 15:43:23 -101891.351276* 4.7401 FIRE: 8 15:43:23 -101891.415485* 3.7547 FIRE: 9 15:43:24 -101891.473683* 2.4214 FIRE: 10 15:43:24 -101891.500735* 0.9445 FIRE: 11 15:43:24 -101891.491056* 1.5462 FIRE: 12 15:43:24 -101891.492175* 1.5109 FIRE: 13 15:43:24 -101891.494292* 1.4411 FIRE: 14 15:43:24 -101891.497176* 1.3390 FIRE: 15 15:43:24 -101891.500519* 1.2075 FIRE: 16 15:43:24 -101891.503966* 1.0507 FIRE: 17 15:43:24 -101891.507167* 0.8734 FIRE: 18 15:43:24 -101891.509817* 0.6819 FIRE: 19 15:43:25 -101891.511857* 0.4768 FIRE: 20 15:43:25 -101891.512954* 0.4961 FIRE: 21 15:43:25 -101891.513107* 0.6356 FIRE: 22 15:43:25 -101891.513159* 0.6308 FIRE: 23 15:43:25 -101891.513262* 0.6214 FIRE: 24 15:43:25 -101891.513412* 0.6074 FIRE: 25 15:43:25 -101891.513602* 0.5890 FIRE: 26 15:43:25 -101891.513826* 0.5664 FIRE: 27 15:43:25 -101891.514075* 0.5399 FIRE: 28 15:43:25 -101891.514339* 0.5098 FIRE: 29 15:43:26 -101891.514640* 0.4729 FIRE: 30 15:43:26 -101891.514968* 0.4282 FIRE: 31 15:43:26 -101891.515309* 0.3753 FIRE: 32 15:43:26 -101891.515643* 0.3143 FIRE: 33 15:43:26 -101891.515951* 0.2640 FIRE: 34 15:43:26 -101891.516218* 0.2669 FIRE: 35 15:43:26 -101891.516449* 0.2600 FIRE: 36 15:43:26 -101891.516663* 0.2515 FIRE: 37 15:43:26 -101891.516882* 0.2271 FIRE: 38 15:43:26 -101891.517107* 0.1770 FIRE: 39 15:43:27 -101891.517287* 0.0991 FIRE: 40 15:43:27 -101891.517322* 0.0744 FIRE: 41 15:43:27 -101891.517323* 0.0732 FIRE: 42 15:43:27 -101891.517326* 0.0710 FIRE: 43 15:43:27 -101891.517330* 0.0676 FIRE: 44 15:43:27 -101891.517335* 0.0633 FIRE: 45 15:43:27 -101891.517340* 0.0582 FIRE: 46 15:43:27 -101891.517346* 0.0523 FIRE: 47 15:43:27 -101891.517352* 0.0460 FIRE: 48 15:43:27 -101891.517359* 0.0386 FIRE: 49 15:43:28 -101891.517366* 0.0341 FIRE: 50 15:43:28 -101891.517373* 0.0296 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542733 Iterations: 123 Function evaluations: 284 Current VFE: 1133.5427328750957 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.0167221841407 Current Relaxation Volume: 0.6685640905766377 Current Cell: [[ 1.28745663e+01 0.00000000e+00 0.00000000e+00] [-2.48099734e-08 1.28745662e+01 0.00000000e+00] [-3.21436113e-08 -2.34273152e-08 1.28745662e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:43:57 -101891.517373* 0.0296 FIRE: 1 15:43:57 -101891.497342* 1.1814 FIRE: 2 15:43:57 -101886.314648* 25.9400 FIRE: 3 15:43:57 -101714.846116* 143.6222 FIRE: 4 15:43:57 -101884.887368* 23.1377 FIRE: 5 15:43:57 -101889.619746* 12.8970 FIRE: 6 15:43:57 -101891.095235* 5.8880 FIRE: 7 15:43:57 -101891.174945* 5.3186 FIRE: 8 15:43:57 -101891.299180* 4.2479 FIRE: 9 15:43:58 -101891.413974* 2.8095 FIRE: 10 15:43:58 -101891.472267* 1.5450 FIRE: 11 15:43:58 -101891.463110* 2.2242 FIRE: 12 15:43:58 -101891.465340* 2.1764 FIRE: 13 15:43:58 -101891.469565* 2.0822 FIRE: 14 15:43:58 -101891.475340* 1.9443 FIRE: 15 15:43:58 -101891.482066* 1.7669 FIRE: 16 15:43:58 -101891.489059* 1.5553 FIRE: 17 15:43:58 -101891.495637* 1.3164 FIRE: 18 15:43:58 -101891.501206* 1.0590 FIRE: 19 15:43:59 -101891.505696* 0.8077 FIRE: 20 15:43:59 -101891.508447* 0.7073 FIRE: 21 15:43:59 -101891.509358* 0.8102 FIRE: 22 15:43:59 -101891.509460* 0.8039 FIRE: 23 15:43:59 -101891.509661* 0.7913 FIRE: 24 15:43:59 -101891.509952* 0.7726 FIRE: 25 15:43:59 -101891.510322* 0.7480 FIRE: 26 15:43:59 -101891.510758* 0.7179 FIRE: 27 15:43:59 -101891.511243* 0.6827 FIRE: 28 15:43:59 -101891.511760* 0.6427 FIRE: 29 15:44:00 -101891.512348* 0.5938 FIRE: 30 15:44:00 -101891.512989* 0.5350 FIRE: 31 15:44:00 -101891.513657* 0.4658 FIRE: 32 15:44:00 -101891.514312* 0.3884 FIRE: 33 15:44:00 -101891.514913* 0.3386 FIRE: 34 15:44:00 -101891.515428* 0.3383 FIRE: 35 15:44:00 -101891.515856* 0.3374 FIRE: 36 15:44:00 -101891.516225* 0.3157 FIRE: 37 15:44:00 -101891.516573* 0.2887 FIRE: 38 15:44:00 -101891.516897* 0.2437 FIRE: 39 15:44:01 -101891.517116* 0.1636 FIRE: 40 15:44:01 -101891.517073* 0.1336 FIRE: 41 15:44:01 -101891.517079* 0.1321 FIRE: 42 15:44:01 -101891.517092* 0.1292 FIRE: 43 15:44:01 -101891.517111* 0.1248 FIRE: 44 15:44:01 -101891.517135* 0.1192 FIRE: 45 15:44:01 -101891.517163* 0.1122 FIRE: 46 15:44:01 -101891.517193* 0.1041 FIRE: 47 15:44:01 -101891.517224* 0.0950 FIRE: 48 15:44:01 -101891.517259* 0.0839 FIRE: 49 15:44:02 -101891.517296* 0.0712 FIRE: 50 15:44:02 -101891.517331* 0.0578 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542774 Iterations: 141 Function evaluations: 304 Current VFE: 1133.542774365109 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.016889069172 Current Relaxation Volume: 0.6683972055452614 Current Cell: [[ 1.28745666e+01 0.00000000e+00 0.00000000e+00] [-2.54228052e-08 1.28745666e+01 0.00000000e+00] [-3.27937046e-08 -2.37406805e-08 1.28745666e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:44:33 -101891.517331* 0.0576 FIRE: 1 15:44:33 -101891.436609* 2.1928 FIRE: 2 15:44:33 -101880.472675* 28.2974 FIRE: 3 15:44:33 -101758.939994* 96.2585 FIRE: 4 15:44:33 -101870.759956* 38.7423 FIRE: 5 15:44:33 -101885.430908* 21.6601 FIRE: 6 15:44:33 -101890.157004* 10.1951 FIRE: 7 15:44:33 -101890.409244* 9.2164 FIRE: 8 15:44:34 -101890.804440* 7.3667 FIRE: 9 15:44:34 -101891.174566* 4.8503 FIRE: 10 15:44:34 -101891.372228* 2.5366 FIRE: 11 15:44:34 -101891.359329* 3.3091 FIRE: 12 15:44:34 -101891.366196* 3.2295 FIRE: 13 15:44:34 -101891.379205* 3.0727 FIRE: 14 15:44:34 -101891.396990* 2.8433 FIRE: 15 15:44:34 -101891.417705* 2.5482 FIRE: 16 15:44:34 -101891.439241* 2.2330 FIRE: 17 15:44:34 -101891.459483* 1.8837 FIRE: 18 15:44:35 -101891.476579* 1.5815 FIRE: 19 15:44:35 -101891.490243* 1.2982 FIRE: 20 15:44:35 -101891.498307* 1.1197 FIRE: 21 15:44:35 -101891.500270* 1.0839 FIRE: 22 15:44:35 -101891.500549* 1.0735 FIRE: 23 15:44:35 -101891.501096* 1.0529 FIRE: 24 15:44:35 -101891.501887* 1.0224 FIRE: 25 15:44:35 -101891.502888* 0.9822 FIRE: 26 15:44:35 -101891.504058* 0.9330 FIRE: 27 15:44:35 -101891.505349* 0.8948 FIRE: 28 15:44:36 -101891.506708* 0.8544 FIRE: 29 15:44:36 -101891.508228* 0.8041 FIRE: 30 15:44:36 -101891.509845* 0.7425 FIRE: 31 15:44:36 -101891.511461* 0.6677 FIRE: 32 15:44:36 -101891.512944* 0.5787 FIRE: 33 15:44:36 -101891.514148* 0.4951 FIRE: 34 15:44:36 -101891.514972* 0.4420 FIRE: 35 15:44:36 -101891.515432* 0.3862 FIRE: 36 15:44:36 -101891.515657* 0.3824 FIRE: 37 15:44:37 -101891.515701* 0.3777 FIRE: 38 15:44:37 -101891.515787* 0.3683 FIRE: 39 15:44:37 -101891.515911* 0.3543 FIRE: 40 15:44:37 -101891.516063* 0.3361 FIRE: 41 15:44:37 -101891.516237* 0.3138 FIRE: 42 15:44:37 -101891.516421* 0.2878 FIRE: 43 15:44:37 -101891.516606* 0.2585 FIRE: 44 15:44:37 -101891.516798* 0.2229 FIRE: 45 15:44:37 -101891.516981* 0.1806 FIRE: 46 15:44:37 -101891.517131* 0.1469 FIRE: 47 15:44:38 -101891.517221* 0.1159 FIRE: 48 15:44:38 -101891.517234* 0.1103 FIRE: 49 15:44:38 -101891.517235* 0.1097 FIRE: 50 15:44:38 -101891.517238* 0.1085 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542868 Iterations: 135 Function evaluations: 310 Current VFE: 1133.5428676522133 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.016377856323 Current Relaxation Volume: 0.6689084183944942 Current Cell: [[ 1.28745655e+01 0.00000000e+00 0.00000000e+00] [-2.49982688e-08 1.28745655e+01 0.00000000e+00] [-3.34671087e-08 -2.44438933e-08 1.28745656e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:45:10 -101891.517238* 0.1085 FIRE: 1 15:45:10 -101890.852825* 7.4709 FIRE: 2 15:45:10 -101675.877988* 120.7672 FIRE: 3 15:45:10 -101888.756261* 14.9344 FIRE: 4 15:45:10 -101890.020525* 10.9868 FIRE: 5 15:45:10 -101891.001393* 6.5791 FIRE: 6 15:45:10 -101891.360854* 3.5693 FIRE: 7 15:45:10 -101891.380887* 3.2938 FIRE: 8 15:45:10 -101891.413517* 2.8528 FIRE: 9 15:45:10 -101891.447209* 2.3718 FIRE: 10 15:45:11 -101891.471673* 1.7962 FIRE: 11 15:45:11 -101891.483302* 1.5424 FIRE: 12 15:45:11 -101891.487030* 1.6319 FIRE: 13 15:45:11 -101891.488186* 1.5983 FIRE: 14 15:45:11 -101891.490379* 1.5322 FIRE: 15 15:45:11 -101891.493380* 1.4355 FIRE: 16 15:45:11 -101891.496882* 1.3111 FIRE: 17 15:45:11 -101891.500536* 1.1628 FIRE: 18 15:45:11 -101891.503994* 0.9957 FIRE: 19 15:45:11 -101891.506955* 0.8159 FIRE: 20 15:45:12 -101891.509404* 0.6130 FIRE: 21 15:45:12 -101891.511026* 0.5749 FIRE: 22 15:45:12 -101891.511782* 0.6590 FIRE: 23 15:45:12 -101891.512040* 0.6986 FIRE: 24 15:45:12 -101891.512146* 0.6917 FIRE: 25 15:45:12 -101891.512351* 0.6780 FIRE: 26 15:45:12 -101891.512645* 0.6578 FIRE: 27 15:45:12 -101891.513012* 0.6312 FIRE: 28 15:45:12 -101891.513430* 0.5988 FIRE: 29 15:45:12 -101891.513879* 0.5609 FIRE: 30 15:45:13 -101891.514335* 0.5181 FIRE: 31 15:45:13 -101891.514819* 0.4660 FIRE: 32 15:45:13 -101891.515298* 0.4036 FIRE: 33 15:45:13 -101891.515729* 0.3310 FIRE: 34 15:45:13 -101891.516064* 0.2598 FIRE: 35 15:45:13 -101891.516276* 0.2894 FIRE: 36 15:45:13 -101891.516387* 0.3055 FIRE: 37 15:45:13 -101891.516463* 0.3022 FIRE: 38 15:45:13 -101891.516583* 0.2747 FIRE: 39 15:45:13 -101891.516793* 0.2267 FIRE: 40 15:45:14 -101891.517061* 0.1504 FIRE: 41 15:45:14 -101891.517249* 0.1094 FIRE: 42 15:45:14 -101891.517159* 0.1139 FIRE: 43 15:45:14 -101891.517165* 0.1120 FIRE: 44 15:45:14 -101891.517175* 0.1084 FIRE: 45 15:45:14 -101891.517189* 0.1035 FIRE: 46 15:45:14 -101891.517207* 0.0972 FIRE: 47 15:45:14 -101891.517227* 0.0898 FIRE: 48 15:45:14 -101891.517248* 0.0812 FIRE: 49 15:45:14 -101891.517270* 0.0719 FIRE: 50 15:45:15 -101891.517294* 0.0653 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542812 Iterations: 135 Function evaluations: 302 Current VFE: 1133.542811729436 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.0168030124064 Current Relaxation Volume: 0.6684832623109287 Current Cell: [[ 1.28745664e+01 0.00000000e+00 0.00000000e+00] [-2.55649950e-08 1.28745664e+01 0.00000000e+00] [-3.30192347e-08 -2.50897852e-08 1.28745665e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:45:45 -101891.517294* 0.0654 FIRE: 1 15:45:46 -101891.439874* 2.2578 FIRE: 2 15:45:46 -101886.644743* 20.9435 FIRE: 3 15:45:46 -101814.099776* 75.4298 FIRE: 4 15:45:46 -101840.335262* 59.8689 FIRE: 5 15:45:46 -101877.651752* 32.3083 FIRE: 6 15:45:46 -101888.673996* 15.1640 FIRE: 7 15:45:46 -101889.273077* 13.5750 FIRE: 8 15:45:46 -101890.194925* 10.5880 FIRE: 9 15:45:46 -101891.017030* 6.5720 FIRE: 10 15:45:46 -101891.371826* 3.9026 FIRE: 11 15:45:47 -101891.187142* 5.3832 FIRE: 12 15:45:47 -101891.203479* 5.2543 FIRE: 13 15:45:47 -101891.234283* 5.0003 FIRE: 14 15:45:47 -101891.276033* 4.6288 FIRE: 15 15:45:47 -101891.323989* 4.1510 FIRE: 16 15:45:47 -101891.372760* 3.5816 FIRE: 17 15:45:47 -101891.416970* 2.9391 FIRE: 18 15:45:47 -101891.451951* 2.2468 FIRE: 19 15:45:47 -101891.475995* 1.7876 FIRE: 20 15:45:47 -101891.483719* 1.5525 FIRE: 21 15:45:48 -101891.483959* 1.5461 FIRE: 22 15:45:48 -101891.484434* 1.5334 FIRE: 23 15:45:48 -101891.485134* 1.5145 FIRE: 24 15:45:48 -101891.486042* 1.4895 FIRE: 25 15:45:48 -101891.487140* 1.4584 FIRE: 26 15:45:48 -101891.488405* 1.4215 FIRE: 27 15:45:48 -101891.489811* 1.3790 FIRE: 28 15:45:48 -101891.491498* 1.3258 FIRE: 29 15:45:48 -101891.493477* 1.2597 FIRE: 30 15:45:48 -101891.495745* 1.1788 FIRE: 31 15:45:49 -101891.498274* 1.0807 FIRE: 32 15:45:49 -101891.501012* 0.9635 FIRE: 33 15:45:49 -101891.503882* 0.8373 FIRE: 34 15:45:49 -101891.506790* 0.7313 FIRE: 35 15:45:49 -101891.509634* 0.6982 FIRE: 36 15:45:49 -101891.512302* 0.6304 FIRE: 37 15:45:49 -101891.514634* 0.5164 FIRE: 38 15:45:49 -101891.516356* 0.3467 FIRE: 39 15:45:49 -101891.517014* 0.2858 FIRE: 40 15:45:49 -101891.517024* 0.2830 FIRE: 41 15:45:50 -101891.517042* 0.2774 FIRE: 42 15:45:50 -101891.517067* 0.2690 FIRE: 43 15:45:50 -101891.517099* 0.2580 FIRE: 44 15:45:50 -101891.517134* 0.2445 FIRE: 45 15:45:50 -101891.517171* 0.2287 FIRE: 46 15:45:50 -101891.517208* 0.2106 FIRE: 47 15:45:50 -101891.517247* 0.1882 FIRE: 48 15:45:50 -101891.517284* 0.1633 FIRE: 49 15:45:50 -101891.517318* 0.1380 FIRE: 50 15:45:50 -101891.517346* 0.1068 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542760 Iterations: 134 Function evaluations: 295 Current VFE: 1133.5427600023104 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.0168735459506 Current Relaxation Volume: 0.6684127287667252 Current Cell: [[ 1.28745665e+01 0.00000000e+00 0.00000000e+00] [-2.63316839e-08 1.28745665e+01 0.00000000e+00] [-3.38571081e-08 -2.48622958e-08 1.28745666e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:46:21 -101891.517346* 0.1067 FIRE: 1 15:46:21 -101891.333186* 4.6259 FIRE: 2 15:46:21 -101771.013698* 91.8912 FIRE: 3 15:46:21 -101865.839896* 42.7763 FIRE: 4 15:46:21 -101869.315718* 38.3028 FIRE: 5 15:46:21 -101885.604580* 19.9956 FIRE: 6 15:46:21 -101890.350641* 9.0640 FIRE: 7 15:46:21 -101890.609437* 8.0522 FIRE: 8 15:46:21 -101891.006023* 6.1487 FIRE: 9 15:46:21 -101891.355468* 3.9465 FIRE: 10 15:46:22 -101891.496565* 2.5028 FIRE: 11 15:46:22 -101891.398372* 2.9317 FIRE: 12 15:46:22 -101891.405215* 2.8510 FIRE: 13 15:46:22 -101891.418084* 2.6920 FIRE: 14 15:46:22 -101891.435447* 2.4592 FIRE: 15 15:46:22 -101891.455237* 2.1597 FIRE: 16 15:46:22 -101891.475104* 1.8022 FIRE: 17 15:46:22 -101891.492702* 1.5476 FIRE: 18 15:46:22 -101891.505977* 1.3087 FIRE: 19 15:46:22 -101891.513835* 1.0204 FIRE: 20 15:46:23 -101891.513527* 0.8603 FIRE: 21 15:46:23 -101891.513584* 0.8564 FIRE: 22 15:46:23 -101891.513696* 0.8488 FIRE: 23 15:46:23 -101891.513860* 0.8373 FIRE: 24 15:46:23 -101891.514068* 0.8220 FIRE: 25 15:46:23 -101891.514313* 0.8032 FIRE: 26 15:46:23 -101891.514587* 0.7807 FIRE: 27 15:46:23 -101891.514878* 0.7548 FIRE: 28 15:46:23 -101891.515210* 0.7221 FIRE: 29 15:46:23 -101891.515571* 0.6815 FIRE: 30 15:46:24 -101891.515942* 0.6313 FIRE: 31 15:46:24 -101891.516295* 0.5697 FIRE: 32 15:46:24 -101891.516595* 0.4950 FIRE: 33 15:46:24 -101891.516809* 0.4324 FIRE: 34 15:46:24 -101891.516921* 0.3606 FIRE: 35 15:46:24 -101891.516952* 0.2731 FIRE: 36 15:46:24 -101891.516960* 0.2717 FIRE: 37 15:46:24 -101891.516976* 0.2688 FIRE: 38 15:46:24 -101891.516999* 0.2646 FIRE: 39 15:46:24 -101891.517027* 0.2589 FIRE: 40 15:46:25 -101891.517061* 0.2519 FIRE: 41 15:46:25 -101891.517098* 0.2436 FIRE: 42 15:46:25 -101891.517136* 0.2340 FIRE: 43 15:46:25 -101891.517179* 0.2220 FIRE: 44 15:46:25 -101891.517223* 0.2070 FIRE: 45 15:46:25 -101891.517266* 0.1886 FIRE: 46 15:46:25 -101891.517302* 0.1661 FIRE: 47 15:46:25 -101891.517327* 0.1388 FIRE: 48 15:46:25 -101891.517339* 0.1134 FIRE: 49 15:46:25 -101891.517338* 0.0893 FIRE: 50 15:46:26 -101891.517339* 0.0888 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542767 Iterations: 133 Function evaluations: 289 Current VFE: 1133.542766763334 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.0167855310738 Current Relaxation Volume: 0.6685007436435626 Current Cell: [[ 1.28745662e+01 0.00000000e+00 0.00000000e+00] [-2.65369140e-08 1.28745662e+01 0.00000000e+00] [-3.48759986e-08 -2.43288602e-08 1.28745667e+01]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:46:55 -101891.517339* 0.0889 FIRE: 1 15:46:55 -101891.058802* 5.7941 FIRE: 2 15:46:55 -101665.873482* 120.9308 FIRE: 3 15:46:55 -101890.367529* 14.6731 FIRE: 4 15:46:56 -101890.859069* 7.2214 FIRE: 5 15:46:56 -101891.308430* 5.1617 FIRE: 6 15:46:56 -101891.463518* 3.2158 FIRE: 7 15:46:56 -101891.471950* 3.0587 FIRE: 8 15:46:56 -101891.485421* 2.7546 FIRE: 9 15:46:56 -101891.498684* 2.3212 FIRE: 10 15:46:56 -101891.507099* 1.7790 FIRE: 11 15:46:56 -101891.509227* 1.3563 FIRE: 12 15:46:56 -101891.509486* 1.3406 FIRE: 13 15:46:56 -101891.509980* 1.3094 FIRE: 14 15:46:57 -101891.510665* 1.2632 FIRE: 15 15:46:57 -101891.511484* 1.2024 FIRE: 16 15:46:57 -101891.512367* 1.1279 FIRE: 17 15:46:57 -101891.513246* 1.0404 FIRE: 18 15:46:57 -101891.514059* 0.9409 FIRE: 19 15:46:57 -101891.514825* 0.8350 FIRE: 20 15:46:57 -101891.515476* 0.7274 FIRE: 21 15:46:57 -101891.515966* 0.5942 FIRE: 22 15:46:57 -101891.516309* 0.4324 FIRE: 23 15:46:57 -101891.516559* 0.2613 FIRE: 24 15:46:58 -101891.516760* 0.2268 FIRE: 25 15:46:58 -101891.516877* 0.2953 FIRE: 26 15:46:58 -101891.516897* 0.2920 FIRE: 27 15:46:58 -101891.516934* 0.2856 FIRE: 28 15:46:58 -101891.516986* 0.2762 FIRE: 29 15:46:58 -101891.517046* 0.2637 FIRE: 30 15:46:58 -101891.517109* 0.2486 FIRE: 31 15:46:58 -101891.517169* 0.2308 FIRE: 32 15:46:58 -101891.517221* 0.2107 FIRE: 33 15:46:58 -101891.517264* 0.1858 FIRE: 34 15:46:59 -101891.517292* 0.1554 FIRE: 35 15:46:59 -101891.517302* 0.1204 FIRE: 36 15:46:59 -101891.517303* 0.1198 FIRE: 37 15:46:59 -101891.517305* 0.1190 FIRE: 38 15:46:59 -101891.517307* 0.1178 FIRE: 39 15:46:59 -101891.517310* 0.1162 FIRE: 40 15:46:59 -101891.517313* 0.1143 FIRE: 41 15:46:59 -101891.517317* 0.1120 FIRE: 42 15:46:59 -101891.517321* 0.1093 FIRE: 43 15:46:59 -101891.517326* 0.1058 FIRE: 44 15:47:00 -101891.517332* 0.1015 FIRE: 45 15:47:00 -101891.517337* 0.0960 FIRE: 46 15:47:00 -101891.517344* 0.0892 FIRE: 47 15:47:00 -101891.517349* 0.0808 FIRE: 48 15:47:00 -101891.517355* 0.0706 FIRE: 49 15:47:00 -101891.517360* 0.0582 FIRE: 50 15:47:00 -101891.517365* 0.0439 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542741 Iterations: 131 Function evaluations: 296 Current VFE: 1133.5427408703981 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.0166071529475 Current Relaxation Volume: 0.6686791217698556 Current Cell: [[ 1.28745657e+01 0.00000000e+00 0.00000000e+00] [-2.73401098e-08 1.28745656e+01 0.00000000e+00] [-3.58313431e-08 -2.47792043e-08 1.28745668e+01]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:47:30 -101891.517365* 0.0437 FIRE: 1 15:47:30 -101891.467783* 1.9455 FIRE: 2 15:47:31 -101851.112956* 51.3948 FIRE: 3 15:47:31 -101802.285645* 75.9762 FIRE: 4 15:47:31 -101851.167688* 50.9447 FIRE: 5 15:47:31 -101880.910003* 26.1696 FIRE: 6 15:47:31 -101889.476864* 11.5724 FIRE: 7 15:47:31 -101889.943128* 10.1966 FIRE: 8 15:47:31 -101890.655349* 7.6121 FIRE: 9 15:47:31 -101891.277031* 4.1331 FIRE: 10 15:47:31 -101891.514544* 0.5344 FIRE: 11 15:47:31 -101891.514575* 0.5299 FIRE: 12 15:47:32 -101891.514635* 0.5208 FIRE: 13 15:47:32 -101891.514721* 0.5074 FIRE: 14 15:47:32 -101891.514829* 0.4898 FIRE: 15 15:47:32 -101891.514955* 0.4682 FIRE: 16 15:47:32 -101891.515094* 0.4429 FIRE: 17 15:47:32 -101891.515240* 0.4143 FIRE: 18 15:47:32 -101891.515406* 0.3793 FIRE: 19 15:47:32 -101891.515590* 0.3374 FIRE: 20 15:47:32 -101891.515790* 0.2882 FIRE: 21 15:47:32 -101891.516005* 0.2423 FIRE: 22 15:47:33 -101891.516233* 0.2295 FIRE: 23 15:47:33 -101891.516471* 0.2135 FIRE: 24 15:47:33 -101891.516705* 0.1891 FIRE: 25 15:47:33 -101891.516917* 0.1553 FIRE: 26 15:47:33 -101891.517082* 0.1821 FIRE: 27 15:47:33 -101891.517198* 0.1906 FIRE: 28 15:47:33 -101891.517278* 0.1689 FIRE: 29 15:47:33 -101891.517309* 0.1329 FIRE: 30 15:47:33 -101891.517312* 0.1302 FIRE: 31 15:47:33 -101891.517318* 0.1248 FIRE: 32 15:47:34 -101891.517327* 0.1168 FIRE: 33 15:47:34 -101891.517336* 0.1064 FIRE: 34 15:47:34 -101891.517346* 0.0938 FIRE: 35 15:47:34 -101891.517356* 0.0792 FIRE: 36 15:47:34 -101891.517365* 0.0629 FIRE: 37 15:47:34 -101891.517373* 0.0435 FIRE: 38 15:47:34 -101891.517380* 0.0214 FIRE: 39 15:47:34 -101891.517384* 0.0214 FIRE: 40 15:47:34 -101891.517384* 0.0357 FIRE: 41 15:47:34 -101891.517384* 0.0352 FIRE: 42 15:47:35 -101891.517385* 0.0344 FIRE: 43 15:47:35 -101891.517385* 0.0332 FIRE: 44 15:47:35 -101891.517385* 0.0316 FIRE: 45 15:47:35 -101891.517386* 0.0297 FIRE: 46 15:47:35 -101891.517386* 0.0274 FIRE: 47 15:47:35 -101891.517387* 0.0249 FIRE: 48 15:47:35 -101891.517388* 0.0218 FIRE: 49 15:47:35 -101891.517388* 0.0181 FIRE: 50 15:47:35 -101891.517389* 0.0138 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542717 Iterations: 146 Function evaluations: 314 Current VFE: 1133.5427166274312 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.016634200256 Current Relaxation Volume: 0.6686520744615336 Current Cell: [[ 1.28745662e+01 0.00000000e+00 0.00000000e+00] [-2.76143146e-08 1.28745662e+01 0.00000000e+00] [-3.70818362e-08 -2.40336873e-08 1.28745658e+01]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:48:07 -101891.517389* 0.0139 FIRE: 1 15:48:07 -101891.516603* 0.4176 FIRE: 2 15:48:08 -101891.475844* 3.5309 FIRE: 3 15:48:08 -101891.345034* 5.7940 FIRE: 4 15:48:08 -101891.426231* 2.5482 FIRE: 5 15:48:08 -101891.487862* 1.8982 FIRE: 6 15:48:08 -101891.509785* 1.2026 FIRE: 7 15:48:08 -101891.510952* 1.1437 FIRE: 8 15:48:08 -101891.512825* 1.0297 FIRE: 9 15:48:08 -101891.514687* 0.8723 FIRE: 10 15:48:08 -101891.515903* 0.6808 FIRE: 11 15:48:08 -101891.516264* 0.5238 FIRE: 12 15:48:09 -101891.516299* 0.5180 FIRE: 13 15:48:09 -101891.516368* 0.5067 FIRE: 14 15:48:09 -101891.516463* 0.4898 FIRE: 15 15:48:09 -101891.516577* 0.4676 FIRE: 16 15:48:09 -101891.516700* 0.4404 FIRE: 17 15:48:09 -101891.516823* 0.4085 FIRE: 18 15:48:09 -101891.516937* 0.3722 FIRE: 19 15:48:09 -101891.517046* 0.3273 FIRE: 20 15:48:09 -101891.517139* 0.2804 FIRE: 21 15:48:09 -101891.517210* 0.2272 FIRE: 22 15:48:10 -101891.517259* 0.1637 FIRE: 23 15:48:10 -101891.517292* 0.0924 FIRE: 24 15:48:10 -101891.517315* 0.0741 FIRE: 25 15:48:10 -101891.517322* 0.1083 FIRE: 26 15:48:10 -101891.517325* 0.1071 FIRE: 27 15:48:10 -101891.517330* 0.1046 FIRE: 28 15:48:10 -101891.517336* 0.1009 FIRE: 29 15:48:10 -101891.517344* 0.0960 FIRE: 30 15:48:10 -101891.517353* 0.0901 FIRE: 31 15:48:10 -101891.517361* 0.0831 FIRE: 32 15:48:11 -101891.517368* 0.0752 FIRE: 33 15:48:11 -101891.517374* 0.0654 FIRE: 34 15:48:11 -101891.517378* 0.0535 FIRE: 35 15:48:11 -101891.517380* 0.0448 FIRE: 36 15:48:11 -101891.517381* 0.0342 FIRE: 37 15:48:11 -101891.517381* 0.0340 FIRE: 38 15:48:11 -101891.517381* 0.0335 FIRE: 39 15:48:11 -101891.517382* 0.0328 FIRE: 40 15:48:11 -101891.517382* 0.0320 FIRE: 41 15:48:11 -101891.517383* 0.0309 FIRE: 42 15:48:12 -101891.517384* 0.0296 FIRE: 43 15:48:12 -101891.517385* 0.0281 FIRE: 44 15:48:12 -101891.517386* 0.0262 FIRE: 45 15:48:12 -101891.517387* 0.0240 FIRE: 46 15:48:12 -101891.517387* 0.0212 FIRE: 47 15:48:12 -101891.517388* 0.0193 FIRE: 48 15:48:12 -101891.517389* 0.0174 FIRE: 49 15:48:12 -101891.517389* 0.0148 FIRE: 50 15:48:12 -101891.517389* 0.0120 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542717 Iterations: 111 Function evaluations: 262 Current VFE: 1133.5427168208116 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.0166422523475 Current Relaxation Volume: 0.66864402236979 Current Cell: [[ 1.28745662e+01 0.00000000e+00 0.00000000e+00] [-2.84197321e-08 1.28745662e+01 0.00000000e+00] [-3.56912673e-08 -2.47346698e-08 1.28745659e+01]] ========== Loop: 16 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:48:39 -101891.517389* 0.0120 FIRE: 1 15:48:39 -101891.502908* 0.9501 FIRE: 2 15:48:39 -101878.672837* 27.7436 FIRE: 3 15:48:39 -101742.389112* 94.9449 FIRE: 4 15:48:40 -101878.666181* 28.2179 FIRE: 5 15:48:40 -101888.141007* 14.4593 FIRE: 6 15:48:40 -101890.867837* 6.4132 FIRE: 7 15:48:40 -101891.016462* 5.6349 FIRE: 8 15:48:40 -101891.243472* 4.1730 FIRE: 9 15:48:40 -101891.441584* 2.2230 FIRE: 10 15:48:40 -101891.517177* 0.1630 FIRE: 11 15:48:40 -101891.517181* 0.1614 FIRE: 12 15:48:40 -101891.517190* 0.1581 FIRE: 13 15:48:40 -101891.517202* 0.1533 FIRE: 14 15:48:41 -101891.517216* 0.1470 FIRE: 15 15:48:41 -101891.517231* 0.1392 FIRE: 16 15:48:41 -101891.517246* 0.1301 FIRE: 17 15:48:41 -101891.517261* 0.1197 FIRE: 18 15:48:41 -101891.517275* 0.1070 FIRE: 19 15:48:41 -101891.517288* 0.0927 FIRE: 20 15:48:41 -101891.517300* 0.0758 FIRE: 21 15:48:41 -101891.517312* 0.0671 FIRE: 22 15:48:41 -101891.517323* 0.0642 FIRE: 23 15:48:41 -101891.517336* 0.0564 FIRE: 24 15:48:42 -101891.517351* 0.0430 FIRE: 25 15:48:42 -101891.517364* 0.0518 FIRE: 26 15:48:42 -101891.517371* 0.0661 FIRE: 27 15:48:42 -101891.517372* 0.0718 FIRE: 28 15:48:42 -101891.517373* 0.0705 FIRE: 29 15:48:42 -101891.517375* 0.0681 FIRE: 30 15:48:42 -101891.517377* 0.0646 FIRE: 31 15:48:42 -101891.517379* 0.0599 FIRE: 32 15:48:42 -101891.517381* 0.0542 FIRE: 33 15:48:42 -101891.517383* 0.0476 FIRE: 34 15:48:43 -101891.517385* 0.0401 FIRE: 35 15:48:43 -101891.517387* 0.0312 FIRE: 36 15:48:43 -101891.517388* 0.0218 FIRE: 37 15:48:43 -101891.517389* 0.0136 FIRE: 38 15:48:43 -101891.517389* 0.0137 FIRE: 39 15:48:43 -101891.517390* 0.0156 FIRE: 40 15:48:43 -101891.517390* 0.0242 FIRE: 41 15:48:43 -101891.517390* 0.0239 FIRE: 42 15:48:43 -101891.517390* 0.0233 FIRE: 43 15:48:43 -101891.517390* 0.0225 FIRE: 44 15:48:44 -101891.517390* 0.0213 FIRE: 45 15:48:44 -101891.517390* 0.0199 FIRE: 46 15:48:44 -101891.517390* 0.0183 FIRE: 47 15:48:44 -101891.517391* 0.0165 FIRE: 48 15:48:44 -101891.517391* 0.0143 FIRE: 49 15:48:44 -101891.517391* 0.0117 FIRE: 50 15:48:44 -101891.517391* 0.0086 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542714 Iterations: 122 Function evaluations: 285 Current VFE: 1133.542714373616 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.016660851882 Current Relaxation Volume: 0.6686254228352482 Current Cell: [[ 1.28745662e+01 0.00000000e+00 0.00000000e+00] [-2.85052372e-08 1.28745661e+01 0.00000000e+00] [-3.54118965e-08 -2.52825788e-08 1.28745660e+01]] ========== Loop: 17 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:13 -101891.517391* 0.0085 FIRE: 1 15:49:13 -101891.517134* 0.2890 FIRE: 2 15:49:13 -101891.478291* 2.6982 FIRE: 3 15:49:14 -101890.365255* 9.5388 FIRE: 4 15:49:14 -101890.503806* 8.7776 FIRE: 5 15:49:14 -101891.248918* 4.5439 FIRE: 6 15:49:14 -101891.465127* 1.9101 FIRE: 7 15:49:14 -101891.476873* 1.6799 FIRE: 8 15:49:14 -101891.494849* 1.2482 FIRE: 9 15:49:14 -101891.510624* 0.7578 FIRE: 10 15:49:14 -101891.516845* 0.4769 FIRE: 11 15:49:14 -101891.516855* 0.4723 FIRE: 12 15:49:14 -101891.516876* 0.4630 FIRE: 13 15:49:15 -101891.516906* 0.4493 FIRE: 14 15:49:15 -101891.516944* 0.4311 FIRE: 15 15:49:15 -101891.516988* 0.4088 FIRE: 16 15:49:15 -101891.517038* 0.3825 FIRE: 17 15:49:15 -101891.517090* 0.3525 FIRE: 18 15:49:15 -101891.517149* 0.3154 FIRE: 19 15:49:15 -101891.517212* 0.2701 FIRE: 20 15:49:15 -101891.517275* 0.2158 FIRE: 21 15:49:15 -101891.517331* 0.1519 FIRE: 22 15:49:15 -101891.517373* 0.0785 FIRE: 23 15:49:16 -101891.517389* 0.0124 FIRE: 24 15:49:16 -101891.517390* 0.0122 FIRE: 25 15:49:16 -101891.517390* 0.0119 FIRE: 26 15:49:16 -101891.517390* 0.0115 FIRE: 27 15:49:16 -101891.517390* 0.0110 FIRE: 28 15:49:16 -101891.517390* 0.0103 FIRE: 29 15:49:16 -101891.517390* 0.0095 FIRE: 30 15:49:16 -101891.517390* 0.0087 FIRE: 31 15:49:16 -101891.517390* 0.0077 FIRE: 32 15:49:16 -101891.517390* 0.0066 FIRE: 33 15:49:17 -101891.517390* 0.0060 FIRE: 34 15:49:17 -101891.517391* 0.0062 FIRE: 35 15:49:17 -101891.517391* 0.0063 FIRE: 36 15:49:17 -101891.517391* 0.0062 FIRE: 37 15:49:17 -101891.517391* 0.0057 FIRE: 38 15:49:17 -101891.517391* 0.0048 FIRE: 39 15:49:17 -101891.517391* 0.0042 FIRE: 40 15:49:17 -101891.517392* 0.0036 FIRE: 41 15:49:17 -101891.517392* 0.0036 FIRE: 42 15:49:17 -101891.517392* 0.0037 FIRE: 43 15:49:18 -101891.517392* 0.0027 FIRE: 44 15:49:18 -101891.517392* 0.0018 FIRE: 45 15:49:18 -101891.517392* 0.0018 FIRE: 46 15:49:18 -101891.517392* 0.0017 FIRE: 47 15:49:18 -101891.517392* 0.0016 FIRE: 48 15:49:18 -101891.517392* 0.0014 FIRE: 49 15:49:18 -101891.517392* 0.0013 FIRE: 50 15:49:18 -101891.517392* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542714 Iterations: 105 Function evaluations: 263 Current VFE: 1133.5427139126841 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.01665438206 Current Relaxation Volume: 0.6686318926572312 Current Cell: [[ 1.28745661e+01 0.00000000e+00 0.00000000e+00] [-2.80153035e-08 1.28745661e+01 0.00000000e+00] [-3.61557923e-08 -2.60112087e-08 1.28745661e+01]] ========== Loop: 18 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:45 -101891.517392* 0.0012 FIRE: 1 15:49:45 -101891.517384* 0.0257 FIRE: 2 15:49:45 -101891.516894* 0.3365 FIRE: 3 15:49:45 -101891.504744* 1.6768 FIRE: 4 15:49:46 -101891.508074* 1.3857 FIRE: 5 15:49:46 -101891.514767* 0.7464 FIRE: 6 15:49:46 -101891.517010* 0.2493 FIRE: 7 15:49:46 -101891.517094* 0.2234 FIRE: 8 15:49:46 -101891.517223* 0.1745 FIRE: 9 15:49:46 -101891.517337* 0.1082 FIRE: 10 15:49:46 -101891.517385* 0.0333 FIRE: 11 15:49:46 -101891.517354* 0.0764 FIRE: 12 15:49:46 -101891.517356* 0.0744 FIRE: 13 15:49:46 -101891.517360* 0.0706 FIRE: 14 15:49:47 -101891.517366* 0.0650 FIRE: 15 15:49:47 -101891.517372* 0.0577 FIRE: 16 15:49:47 -101891.517378* 0.0490 FIRE: 17 15:49:47 -101891.517384* 0.0392 FIRE: 18 15:49:47 -101891.517388* 0.0284 FIRE: 19 15:49:47 -101891.517390* 0.0160 FIRE: 20 15:49:47 -101891.517390* 0.0164 FIRE: 21 15:49:47 -101891.517390* 0.0163 FIRE: 22 15:49:47 -101891.517390* 0.0161 FIRE: 23 15:49:47 -101891.517390* 0.0158 FIRE: 24 15:49:48 -101891.517391* 0.0154 FIRE: 25 15:49:48 -101891.517391* 0.0149 FIRE: 26 15:49:48 -101891.517391* 0.0144 FIRE: 27 15:49:48 -101891.517391* 0.0137 FIRE: 28 15:49:48 -101891.517391* 0.0129 FIRE: 29 15:49:48 -101891.517391* 0.0119 FIRE: 30 15:49:48 -101891.517391* 0.0107 FIRE: 31 15:49:48 -101891.517391* 0.0093 FIRE: 32 15:49:48 -101891.517391* 0.0076 FIRE: 33 15:49:48 -101891.517391* 0.0058 FIRE: 34 15:49:49 -101891.517391* 0.0056 FIRE: 35 15:49:49 -101891.517391* 0.0054 FIRE: 36 15:49:49 -101891.517391* 0.0049 FIRE: 37 15:49:49 -101891.517392* 0.0046 FIRE: 38 15:49:49 -101891.517392* 0.0039 FIRE: 39 15:49:49 -101891.517392* 0.0040 FIRE: 40 15:49:49 -101891.517392* 0.0040 FIRE: 41 15:49:49 -101891.517392* 0.0040 FIRE: 42 15:49:49 -101891.517392* 0.0039 FIRE: 43 15:49:49 -101891.517392* 0.0037 FIRE: 44 15:49:50 -101891.517392* 0.0035 FIRE: 45 15:49:50 -101891.517392* 0.0033 FIRE: 46 15:49:50 -101891.517392* 0.0030 FIRE: 47 15:49:50 -101891.517392* 0.0028 FIRE: 48 15:49:50 -101891.517392* 0.0025 FIRE: 49 15:49:50 -101891.517392* 0.0023 FIRE: 50 15:49:50 -101891.517392* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542714 Iterations: 110 Function evaluations: 264 Current VFE: 1133.5427139064705 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.016656200237 Current Relaxation Volume: 0.6686300744804612 Current Cell: [[ 1.28745661e+01 0.00000000e+00 0.00000000e+00] [-2.82925383e-08 1.28745661e+01 0.00000000e+00] [-3.65135840e-08 -2.65395614e-08 1.28745661e+01]] ========== Loop: 19 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:17 -101891.517392* 0.0019 FIRE: 1 15:50:17 -101891.517361* 0.0728 FIRE: 2 15:50:17 -101891.510031* 1.1275 FIRE: 3 15:50:17 -101891.257054* 5.4810 FIRE: 4 15:50:18 -101891.289203* 4.8531 FIRE: 5 15:50:18 -101891.456884* 2.5414 FIRE: 6 15:50:18 -101891.505952* 1.0403 FIRE: 7 15:50:18 -101891.508544* 0.9243 FIRE: 8 15:50:18 -101891.512507* 0.7059 FIRE: 9 15:50:18 -101891.515978* 0.4112 FIRE: 10 15:50:18 -101891.517329* 0.0893 FIRE: 11 15:50:18 -101891.517330* 0.0884 FIRE: 12 15:50:18 -101891.517333* 0.0865 FIRE: 13 15:50:18 -101891.517336* 0.0838 FIRE: 14 15:50:19 -101891.517341* 0.0803 FIRE: 15 15:50:19 -101891.517346* 0.0759 FIRE: 16 15:50:19 -101891.517352* 0.0708 FIRE: 17 15:50:19 -101891.517358* 0.0649 FIRE: 18 15:50:19 -101891.517365* 0.0577 FIRE: 19 15:50:19 -101891.517372* 0.0491 FIRE: 20 15:50:19 -101891.517379* 0.0394 FIRE: 21 15:50:19 -101891.517385* 0.0278 FIRE: 22 15:50:19 -101891.517390* 0.0149 FIRE: 23 15:50:19 -101891.517391* 0.0062 FIRE: 24 15:50:20 -101891.517391* 0.0061 FIRE: 25 15:50:20 -101891.517391* 0.0059 FIRE: 26 15:50:20 -101891.517391* 0.0056 FIRE: 27 15:50:20 -101891.517391* 0.0053 FIRE: 28 15:50:20 -101891.517392* 0.0049 FIRE: 29 15:50:20 -101891.517392* 0.0044 FIRE: 30 15:50:20 -101891.517392* 0.0039 FIRE: 31 15:50:20 -101891.517392* 0.0033 FIRE: 32 15:50:20 -101891.517392* 0.0028 FIRE: 33 15:50:20 -101891.517392* 0.0023 FIRE: 34 15:50:21 -101891.517392* 0.0024 FIRE: 35 15:50:21 -101891.517392* 0.0026 FIRE: 36 15:50:21 -101891.517392* 0.0027 FIRE: 37 15:50:21 -101891.517392* 0.0027 FIRE: 38 15:50:21 -101891.517392* 0.0023 FIRE: 39 15:50:21 -101891.517392* 0.0020 FIRE: 40 15:50:21 -101891.517392* 0.0018 FIRE: 41 15:50:21 -101891.517392* 0.0022 FIRE: 42 15:50:21 -101891.517392* 0.0021 FIRE: 43 15:50:21 -101891.517392* 0.0021 FIRE: 44 15:50:22 -101891.517392* 0.0019 FIRE: 45 15:50:22 -101891.517392* 0.0018 FIRE: 46 15:50:22 -101891.517392* 0.0016 FIRE: 47 15:50:22 -101891.517392* 0.0014 FIRE: 48 15:50:22 -101891.517392* 0.0012 FIRE: 49 15:50:22 -101891.517392* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542714 Iterations: 106 Function evaluations: 254 Current VFE: 1133.5427138732048 Energy of Supercell: -103231.52315192476 Unrelaxed Cell Volume: 2134.6852862747173 Current Relaxed Cell Volume: 2134.016656197775 Current Relaxation Volume: 0.6686300769424633 Current Cell: [[ 1.28745661e+01 0.00000000e+00 0.00000000e+00] [-2.82939078e-08 1.28745661e+01 0.00000000e+00] [-3.69663030e-08 -2.65414019e-08 1.28745661e+01]] ========== Loop: 20 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:48 -101891.517392* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.542714 Iterations: 112 Function evaluations: 257 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:51:14 -101891.517392* 0.0009 FIRE: 1 15:51:14 -101891.517380* 0.0400 FIRE: 2 15:51:14 -101891.513541* 0.6936 FIRE: 3 15:51:15 -101891.373120* 3.4177 FIRE: 4 15:51:15 -101891.391793* 2.8940 FIRE: 5 15:51:15 -101891.484046* 1.5450 FIRE: 6 15:51:15 -101891.511178* 0.6475 FIRE: 7 15:51:15 -101891.512590* 0.5746 FIRE: 8 15:51:15 -101891.514749* 0.4373 FIRE: 9 15:51:15 -101891.516639* 0.2519 FIRE: 10 15:51:15 -101891.517371* 0.0544 FIRE: 11 15:51:15 -101891.517371* 0.0539 FIRE: 12 15:51:15 -101891.517372* 0.0528 FIRE: 13 15:51:16 -101891.517374* 0.0513 FIRE: 14 15:51:16 -101891.517375* 0.0492 FIRE: 15 15:51:16 -101891.517377* 0.0466 FIRE: 16 15:51:16 -101891.517379* 0.0435 FIRE: 17 15:51:16 -101891.517381* 0.0400 FIRE: 18 15:51:16 -101891.517384* 0.0357 FIRE: 19 15:51:16 -101891.517386* 0.0304 FIRE: 20 15:51:16 -101891.517388* 0.0240 Optimization terminated successfully. Current function value: 1133.542717 Iterations: 152 Function evaluations: 371 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1133.5427173435019 Vacancy Formation Energy (unrelaxed): 1155.8679524988693 Unrelaxed Cell Volume: 2134.6852862747173 Relaxed Cell Volume: 2134.016656197775 Relaxation Volume: 0.6686300769424633 Relaxed Cell Vector: [12.874566174002613, -2.8877784732921214e-08, 12.874566139675085, -3.815150155212208e-08, -2.6386163696401198e-08, 12.874566093198318] Unrelaxed Cell Vector: [12.875910587608816, 0.0, 12.875910587608816, 0.0, 0.0, 12.875910587608816] Relaxed Cell: [[ 1.28745662e+01 0.00000000e+00 0.00000000e+00] [-2.88777847e-08 1.28745661e+01 0.00000000e+00] [-3.81515016e-08 -2.63861637e-08 1.28745661e+01]] Unrelaxed Cell: [[12.87591059 0. 0. ] [ 0. 12.87591059 0. ] [ 0. 0. 12.87591059]] Supercell Size: 6 Unrelaxed Cell: [[15.45109271 0. 0. ] [ 0. 15.45109271 0. ] [ 0. 0. 15.45109271]] Unrelaxed Cell Vector: [15.45109270513058, 0.0, 15.45109270513058, 0.0, 0.0, 15.45109270513058] Unrelaxed Cell Energy: -178384.0720065291 Energy of Unrelaxed Cell With Vacancy: -178384.0720065291 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:51:54 -177021.741008* 117.4983 FIRE: 1 15:51:55 -176992.524446* 190.1250 FIRE: 2 15:51:55 -177012.067452* 119.7762 FIRE: 3 15:51:55 -176983.571845* 132.9766 FIRE: 4 15:51:55 -177030.182059* 48.8631 FIRE: 5 15:51:55 -177038.817209* 31.0622 FIRE: 6 15:51:56 -177043.948064* 2.7116 FIRE: 7 15:51:56 -177043.959296* 2.4740 FIRE: 8 15:51:56 -177043.977703* 2.0201 FIRE: 9 15:51:56 -177043.996668* 1.3897 FIRE: 10 15:51:56 -177044.009458* 0.7730 FIRE: 11 15:51:56 -177044.011820* 0.3043 FIRE: 12 15:51:57 -177044.011883* 0.2971 FIRE: 13 15:51:57 -177044.012004* 0.2828 FIRE: 14 15:51:57 -177044.012170* 0.2620 FIRE: 15 15:51:57 -177044.012368* 0.2351 FIRE: 16 15:51:57 -177044.012579* 0.2030 FIRE: 17 15:51:57 -177044.012785* 0.1833 FIRE: 18 15:51:58 -177044.012969* 0.1647 FIRE: 19 15:51:58 -177044.013129* 0.1418 FIRE: 20 15:51:58 -177044.013239* 0.1141 FIRE: 21 15:51:58 -177044.013283* 0.0815 FIRE: 22 15:51:58 -177044.013285* 0.0813 FIRE: 23 15:51:58 -177044.013288* 0.0809 FIRE: 24 15:51:59 -177044.013292* 0.0803 FIRE: 25 15:51:59 -177044.013299* 0.0794 FIRE: 26 15:51:59 -177044.013306* 0.0784 FIRE: 27 15:51:59 -177044.013314* 0.0771 FIRE: 28 15:51:59 -177044.013323* 0.0756 FIRE: 29 15:51:59 -177044.013334* 0.0737 FIRE: 30 15:52:00 -177044.013346* 0.0712 FIRE: 31 15:52:00 -177044.013360* 0.0680 FIRE: 32 15:52:00 -177044.013375* 0.0639 FIRE: 33 15:52:00 -177044.013390* 0.0588 FIRE: 34 15:52:00 -177044.013404* 0.0522 FIRE: 35 15:52:01 -177044.013418* 0.0439 FIRE: 36 15:52:01 -177044.013429* 0.0337 FIRE: 37 15:52:01 -177044.013437* 0.0244 FIRE: 38 15:52:01 -177044.013443* 0.0211 FIRE: 39 15:52:01 -177044.013444* 0.0169 FIRE: 40 15:52:01 -177044.013444* 0.0165 FIRE: 41 15:52:02 -177044.013445* 0.0159 FIRE: 42 15:52:02 -177044.013445* 0.0149 FIRE: 43 15:52:02 -177044.013446* 0.0137 FIRE: 44 15:52:02 -177044.013446* 0.0122 FIRE: 45 15:52:02 -177044.013447* 0.0104 FIRE: 46 15:52:02 -177044.013447* 0.0093 FIRE: 47 15:52:03 -177044.013448* 0.0080 FIRE: 48 15:52:03 -177044.013448* 0.0073 FIRE: 49 15:52:03 -177044.013448* 0.0067 FIRE: 50 15:52:03 -177044.013448* 0.0057 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.295266 Iterations: 465 Function evaluations: 810 Current VFE: 1133.2952656164998 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.06806813357 Current Relaxation Volume: 0.668106549141612 Current Cell: [[1.54501598e+01 0.00000000e+00 0.00000000e+00] [6.26524477e-08 1.54501598e+01 0.00000000e+00] [1.35488175e-07 1.11815995e-07 1.54501598e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:25 -177044.313695* 0.3624 FIRE: 1 15:54:25 -177042.857852* 21.2656 FIRE: 2 15:54:26 -176945.762381* 161.5050 FIRE: 3 15:54:26 -177035.725511* 25.7199 FIRE: 4 15:54:26 -177043.427673* 9.4774 FIRE: 5 15:54:26 -177043.865905* 6.8773 FIRE: 6 15:54:26 -177044.208747* 4.2170 FIRE: 7 15:54:26 -177044.128946* 3.8131 FIRE: 8 15:54:27 -177044.160728* 3.4346 FIRE: 9 15:54:27 -177044.212497* 2.7167 FIRE: 10 15:54:27 -177044.265179* 1.7360 FIRE: 11 15:54:27 -177044.299768* 0.8100 FIRE: 12 15:54:27 -177044.305243* 0.6512 FIRE: 13 15:54:27 -177044.305531* 0.6356 FIRE: 14 15:54:28 -177044.306082* 0.6048 FIRE: 15 15:54:28 -177044.306852* 0.5598 FIRE: 16 15:54:28 -177044.307775* 0.5019 FIRE: 17 15:54:28 -177044.308778* 0.4333 FIRE: 18 15:54:28 -177044.309783* 0.3993 FIRE: 19 15:54:28 -177044.310717* 0.3862 FIRE: 20 15:54:29 -177044.311594* 0.3674 FIRE: 21 15:54:29 -177044.312317* 0.3401 FIRE: 22 15:54:29 -177044.312806* 0.3004 FIRE: 23 15:54:29 -177044.313059* 0.2454 FIRE: 24 15:54:29 -177044.313164* 0.2690 FIRE: 25 15:54:29 -177044.313192* 0.2647 FIRE: 26 15:54:30 -177044.313247* 0.2560 FIRE: 27 15:54:30 -177044.313325* 0.2432 FIRE: 28 15:54:30 -177044.313421* 0.2265 FIRE: 29 15:54:30 -177044.313529* 0.2062 FIRE: 30 15:54:30 -177044.313643* 0.1826 FIRE: 31 15:54:30 -177044.313756* 0.1563 FIRE: 32 15:54:31 -177044.313872* 0.1271 FIRE: 33 15:54:31 -177044.313980* 0.1047 FIRE: 34 15:54:31 -177044.314064* 0.0861 FIRE: 35 15:54:31 -177044.314111* 0.0640 FIRE: 36 15:54:31 -177044.314114* 0.0646 FIRE: 37 15:54:32 -177044.314115* 0.0641 FIRE: 38 15:54:32 -177044.314118* 0.0630 FIRE: 39 15:54:32 -177044.314121* 0.0613 FIRE: 40 15:54:32 -177044.314126* 0.0591 FIRE: 41 15:54:32 -177044.314131* 0.0564 FIRE: 42 15:54:32 -177044.314137* 0.0533 FIRE: 43 15:54:33 -177044.314144* 0.0497 FIRE: 44 15:54:33 -177044.314151* 0.0453 FIRE: 45 15:54:33 -177044.314160* 0.0400 FIRE: 46 15:54:33 -177044.314169* 0.0355 FIRE: 47 15:54:33 -177044.314178* 0.0341 FIRE: 48 15:54:33 -177044.314187* 0.0322 FIRE: 49 15:54:34 -177044.314195* 0.0296 FIRE: 50 15:54:34 -177044.314201* 0.0260 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294759 Iterations: 150 Function evaluations: 320 Current VFE: 1133.2947586042574 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.0669973297927 Current Relaxation Volume: 0.669177352918723 Current Cell: [[1.54501583e+01 0.00000000e+00 0.00000000e+00] [6.09963651e-08 1.54501583e+01 0.00000000e+00] [1.37908152e-07 1.15573075e-07 1.54501584e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:30 -177044.314202* 0.0266 FIRE: 1 15:55:30 -177044.280644* 1.3825 FIRE: 2 15:55:30 -177031.282024* 32.7988 FIRE: 3 15:55:31 -176923.599767* 100.9958 FIRE: 4 15:55:31 -177031.051253* 33.9522 FIRE: 5 15:55:31 -177039.826177* 19.6859 FIRE: 6 15:55:31 -177044.221143* 2.8506 FIRE: 7 15:55:31 -177044.239025* 2.5533 FIRE: 8 15:55:31 -177044.267549* 1.9905 FIRE: 9 15:55:32 -177044.295191* 1.2232 FIRE: 10 15:55:32 -177044.310871* 0.4694 FIRE: 11 15:55:32 -177044.308845* 0.6084 FIRE: 12 15:55:32 -177044.309073* 0.5926 FIRE: 13 15:55:32 -177044.309507* 0.5615 FIRE: 14 15:55:32 -177044.310104* 0.5159 FIRE: 15 15:55:33 -177044.310805* 0.4572 FIRE: 16 15:55:33 -177044.311543* 0.3871 FIRE: 17 15:55:33 -177044.312249* 0.3091 FIRE: 18 15:55:33 -177044.312855* 0.2338 FIRE: 19 15:55:33 -177044.313349* 0.1752 FIRE: 20 15:55:33 -177044.313633* 0.1627 FIRE: 21 15:55:34 -177044.313657* 0.1427 FIRE: 22 15:55:34 -177044.313663* 0.1418 FIRE: 23 15:55:34 -177044.313675* 0.1401 FIRE: 24 15:55:34 -177044.313691* 0.1375 FIRE: 25 15:55:34 -177044.313713* 0.1346 FIRE: 26 15:55:34 -177044.313739* 0.1312 FIRE: 27 15:55:35 -177044.313768* 0.1273 FIRE: 28 15:55:35 -177044.313799* 0.1228 FIRE: 29 15:55:35 -177044.313835* 0.1171 FIRE: 30 15:55:35 -177044.313876* 0.1100 FIRE: 31 15:55:35 -177044.313920* 0.1013 FIRE: 32 15:55:35 -177044.313965* 0.0907 FIRE: 33 15:55:36 -177044.314009* 0.0781 FIRE: 34 15:55:36 -177044.314049* 0.0723 FIRE: 35 15:55:36 -177044.314084* 0.0672 FIRE: 36 15:55:36 -177044.314114* 0.0611 FIRE: 37 15:55:36 -177044.314141* 0.0553 FIRE: 38 15:55:37 -177044.314168* 0.0545 FIRE: 39 15:55:37 -177044.314191* 0.0453 FIRE: 40 15:55:37 -177044.314203* 0.0406 FIRE: 41 15:55:37 -177044.314195* 0.0494 FIRE: 42 15:55:37 -177044.314195* 0.0489 FIRE: 43 15:55:37 -177044.314197* 0.0477 FIRE: 44 15:55:38 -177044.314198* 0.0461 FIRE: 45 15:55:38 -177044.314201* 0.0439 FIRE: 46 15:55:38 -177044.314203* 0.0412 FIRE: 47 15:55:38 -177044.314206* 0.0381 FIRE: 48 15:55:38 -177044.314209* 0.0345 FIRE: 49 15:55:38 -177044.314212* 0.0301 FIRE: 50 15:55:39 -177044.314216* 0.0247 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294744 Iterations: 118 Function evaluations: 271 Current VFE: 1133.2947444008314 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.066971655433 Current Relaxation Volume: 0.6692030272783995 Current Cell: [[1.54501583e+01 0.00000000e+00 0.00000000e+00] [5.99235523e-08 1.54501583e+01 0.00000000e+00] [1.35700553e-07 1.20570641e-07 1.54501583e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:26 -177044.314216* 0.0247 FIRE: 1 15:56:26 -177044.305936* 0.8563 FIRE: 2 15:56:27 -177043.826262* 6.9522 FIRE: 3 15:56:27 -177041.770597* 12.6882 FIRE: 4 15:56:27 -177043.220262* 10.0384 FIRE: 5 15:56:27 -177043.904305* 5.9408 FIRE: 6 15:56:27 -177044.263805* 2.1245 FIRE: 7 15:56:27 -177044.268108* 2.0445 FIRE: 8 15:56:28 -177044.275702* 1.8879 FIRE: 9 15:56:28 -177044.284899* 1.6606 FIRE: 10 15:56:28 -177044.293881* 1.3713 FIRE: 11 15:56:28 -177044.301291* 1.0319 FIRE: 12 15:56:28 -177044.306605* 0.6604 FIRE: 13 15:56:28 -177044.310039* 0.5040 FIRE: 14 15:56:29 -177044.312085* 0.4240 FIRE: 15 15:56:29 -177044.312218* 0.4712 FIRE: 16 15:56:29 -177044.312309* 0.4643 FIRE: 17 15:56:29 -177044.312482* 0.4506 FIRE: 18 15:56:29 -177044.312714* 0.4303 FIRE: 19 15:56:29 -177044.312978* 0.4036 FIRE: 20 15:56:30 -177044.313246* 0.3708 FIRE: 21 15:56:30 -177044.313490* 0.3322 FIRE: 22 15:56:30 -177044.313687* 0.2881 FIRE: 23 15:56:30 -177044.313841* 0.2335 FIRE: 24 15:56:30 -177044.313937* 0.1684 FIRE: 25 15:56:30 -177044.313986* 0.1255 FIRE: 26 15:56:31 -177044.314014* 0.1335 FIRE: 27 15:56:31 -177044.314022* 0.1308 FIRE: 28 15:56:31 -177044.314037* 0.1254 FIRE: 29 15:56:31 -177044.314059* 0.1176 FIRE: 30 15:56:31 -177044.314084* 0.1074 FIRE: 31 15:56:31 -177044.314112* 0.0950 FIRE: 32 15:56:32 -177044.314140* 0.0808 FIRE: 33 15:56:32 -177044.314166* 0.0650 FIRE: 34 15:56:32 -177044.314190* 0.0462 FIRE: 35 15:56:32 -177044.314208* 0.0246 FIRE: 36 15:56:32 -177044.314215* 0.0182 FIRE: 37 15:56:33 -177044.314211* 0.0281 FIRE: 38 15:56:33 -177044.314211* 0.0278 FIRE: 39 15:56:33 -177044.314211* 0.0273 FIRE: 40 15:56:33 -177044.314212* 0.0265 FIRE: 41 15:56:33 -177044.314213* 0.0256 FIRE: 42 15:56:33 -177044.314214* 0.0244 FIRE: 43 15:56:34 -177044.314215* 0.0229 FIRE: 44 15:56:34 -177044.314216* 0.0213 FIRE: 45 15:56:34 -177044.314217* 0.0193 FIRE: 46 15:56:34 -177044.314218* 0.0169 FIRE: 47 15:56:34 -177044.314220* 0.0140 FIRE: 48 15:56:34 -177044.314221* 0.0108 FIRE: 49 15:56:35 -177044.314222* 0.0094 FIRE: 50 15:56:35 -177044.314222* 0.0077 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294738 Iterations: 133 Function evaluations: 298 Current VFE: 1133.2947378259269 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.0669152286787 Current Relaxation Volume: 0.6692594540327264 Current Cell: [[1.54501582e+01 0.00000000e+00 0.00000000e+00] [5.92284356e-08 1.54501582e+01 0.00000000e+00] [1.38988841e-07 1.22130228e-07 1.54501582e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:27 -177044.314222* 0.0077 FIRE: 1 15:57:27 -177044.311869* 0.3154 FIRE: 2 15:57:27 -177043.708437* 7.0290 FIRE: 3 15:57:28 -177026.722255* 39.2462 FIRE: 4 15:57:28 -177035.805719* 27.1129 FIRE: 5 15:57:28 -177041.477677* 15.6073 FIRE: 6 15:57:28 -177044.235910* 2.5599 FIRE: 7 15:57:28 -177044.250586* 2.2968 FIRE: 8 15:57:28 -177044.274018* 1.7985 FIRE: 9 15:57:29 -177044.296800* 1.1191 FIRE: 10 15:57:29 -177044.309929* 0.3841 FIRE: 11 15:57:29 -177044.308985* 0.5974 FIRE: 12 15:57:29 -177044.309187* 0.5844 FIRE: 13 15:57:29 -177044.309573* 0.5588 FIRE: 14 15:57:30 -177044.310107* 0.5211 FIRE: 15 15:57:30 -177044.310738* 0.4724 FIRE: 16 15:57:30 -177044.311410* 0.4139 FIRE: 17 15:57:30 -177044.312062* 0.3471 FIRE: 18 15:57:30 -177044.312640* 0.2739 FIRE: 19 15:57:30 -177044.313138* 0.2170 FIRE: 20 15:57:31 -177044.313480* 0.1822 FIRE: 21 15:57:31 -177044.313617* 0.1401 FIRE: 22 15:57:31 -177044.313582* 0.2046 FIRE: 23 15:57:31 -177044.313595* 0.2019 FIRE: 24 15:57:31 -177044.313621* 0.1967 FIRE: 25 15:57:31 -177044.313658* 0.1889 FIRE: 26 15:57:32 -177044.313704* 0.1787 FIRE: 27 15:57:32 -177044.313757* 0.1663 FIRE: 28 15:57:32 -177044.313814* 0.1518 FIRE: 29 15:57:32 -177044.313873* 0.1355 FIRE: 30 15:57:32 -177044.313938* 0.1156 FIRE: 31 15:57:32 -177044.314003* 0.0921 FIRE: 32 15:57:33 -177044.314063* 0.0740 FIRE: 33 15:57:33 -177044.314111* 0.0680 FIRE: 34 15:57:33 -177044.314141* 0.0599 FIRE: 35 15:57:33 -177044.314150* 0.0632 FIRE: 36 15:57:33 -177044.314150* 0.0626 FIRE: 37 15:57:33 -177044.314152* 0.0616 FIRE: 38 15:57:34 -177044.314155* 0.0601 FIRE: 39 15:57:34 -177044.314158* 0.0581 FIRE: 40 15:57:34 -177044.314162* 0.0556 FIRE: 41 15:57:34 -177044.314166* 0.0527 FIRE: 42 15:57:34 -177044.314171* 0.0494 FIRE: 43 15:57:34 -177044.314176* 0.0453 FIRE: 44 15:57:35 -177044.314182* 0.0404 FIRE: 45 15:57:35 -177044.314189* 0.0377 FIRE: 46 15:57:35 -177044.314196* 0.0345 FIRE: 47 15:57:35 -177044.314202* 0.0307 FIRE: 48 15:57:35 -177044.314207* 0.0261 FIRE: 49 15:57:36 -177044.314212* 0.0206 FIRE: 50 15:57:36 -177044.314215* 0.0204 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294745 Iterations: 129 Function evaluations: 288 Current VFE: 1133.2947452772642 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.066809418074 Current Relaxation Volume: 0.6693652646372357 Current Cell: [[1.54501580e+01 0.00000000e+00 0.00000000e+00] [6.03430362e-08 1.54501581e+01 0.00000000e+00] [1.37445304e-07 1.23990120e-07 1.54501581e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:26 -177044.314215* 0.0204 FIRE: 1 15:58:26 -177044.272561* 1.8502 FIRE: 2 15:58:27 -177019.633870* 46.2872 FIRE: 3 15:58:27 -176949.020662* 89.7050 FIRE: 4 15:58:27 -177019.665981* 45.7765 FIRE: 5 15:58:27 -177036.148735* 26.3471 FIRE: 6 15:58:27 -177044.101436* 4.2205 FIRE: 7 15:58:27 -177044.144131* 3.7713 FIRE: 8 15:58:28 -177044.211906* 2.9206 FIRE: 9 15:58:28 -177044.276797* 1.7588 FIRE: 10 15:58:28 -177044.312031* 0.4097 FIRE: 11 15:58:28 -177044.303093* 0.9806 FIRE: 12 15:58:28 -177044.303675* 0.9547 FIRE: 13 15:58:29 -177044.304777* 0.9035 FIRE: 14 15:58:29 -177044.306284* 0.8285 FIRE: 15 15:58:29 -177044.308037* 0.7315 FIRE: 16 15:58:29 -177044.309851* 0.6153 FIRE: 17 15:58:29 -177044.311535* 0.4828 FIRE: 18 15:58:29 -177044.312912* 0.3375 FIRE: 19 15:58:30 -177044.313904* 0.1670 FIRE: 20 15:58:30 -177044.314211* 0.0332 FIRE: 21 15:58:30 -177044.314211* 0.0329 FIRE: 22 15:58:30 -177044.314212* 0.0323 FIRE: 23 15:58:30 -177044.314212* 0.0315 FIRE: 24 15:58:30 -177044.314213* 0.0304 FIRE: 25 15:58:31 -177044.314214* 0.0290 FIRE: 26 15:58:31 -177044.314215* 0.0274 FIRE: 27 15:58:31 -177044.314216* 0.0263 FIRE: 28 15:58:31 -177044.314217* 0.0252 FIRE: 29 15:58:31 -177044.314219* 0.0238 FIRE: 30 15:58:31 -177044.314220* 0.0222 FIRE: 31 15:58:32 -177044.314221* 0.0201 FIRE: 32 15:58:32 -177044.314222* 0.0175 FIRE: 33 15:58:32 -177044.314223* 0.0144 FIRE: 34 15:58:32 -177044.314223* 0.0105 FIRE: 35 15:58:32 -177044.314223* 0.0105 FIRE: 36 15:58:32 -177044.314223* 0.0104 FIRE: 37 15:58:33 -177044.314223* 0.0103 FIRE: 38 15:58:33 -177044.314223* 0.0102 FIRE: 39 15:58:33 -177044.314223* 0.0100 FIRE: 40 15:58:33 -177044.314223* 0.0098 FIRE: 41 15:58:33 -177044.314223* 0.0095 FIRE: 42 15:58:34 -177044.314223* 0.0092 FIRE: 43 15:58:34 -177044.314223* 0.0089 FIRE: 44 15:58:34 -177044.314224* 0.0084 FIRE: 45 15:58:34 -177044.314224* 0.0078 FIRE: 46 15:58:34 -177044.314224* 0.0071 FIRE: 47 15:58:34 -177044.314224* 0.0062 FIRE: 48 15:58:35 -177044.314224* 0.0051 FIRE: 49 15:58:35 -177044.314224* 0.0038 FIRE: 50 15:58:35 -177044.314224* 0.0026 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294736 Iterations: 124 Function evaluations: 288 Current VFE: 1133.2947363077255 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.066883608876 Current Relaxation Volume: 0.6692910738352111 Current Cell: [[1.54501582e+01 0.00000000e+00 0.00000000e+00] [6.07624569e-08 1.54501581e+01 0.00000000e+00] [1.36210683e-07 1.27168501e-07 1.54501581e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:59:25 -177044.314224* 0.0026 FIRE: 1 15:59:26 -177044.313732* 0.2109 FIRE: 2 15:59:26 -177044.010642* 5.3493 FIRE: 3 15:59:26 -177034.152479* 31.4209 FIRE: 4 15:59:26 -177039.280267* 22.5073 FIRE: 5 15:59:26 -177042.655901* 12.8321 FIRE: 6 15:59:26 -177044.264630* 2.3610 FIRE: 7 15:59:27 -177044.274750* 2.1042 FIRE: 8 15:59:27 -177044.290729* 1.6187 FIRE: 9 15:59:27 -177044.305840* 0.9577 FIRE: 10 15:59:27 -177044.313741* 0.2136 FIRE: 11 15:59:27 -177044.311240* 0.6218 FIRE: 12 15:59:28 -177044.311399* 0.6057 FIRE: 13 15:59:28 -177044.311701* 0.5738 FIRE: 14 15:59:28 -177044.312112* 0.5270 FIRE: 15 15:59:28 -177044.312587* 0.4666 FIRE: 16 15:59:28 -177044.313077* 0.3943 FIRE: 17 15:59:28 -177044.313527* 0.3119 FIRE: 18 15:59:29 -177044.313889* 0.2217 FIRE: 19 15:59:29 -177044.314140* 0.1161 FIRE: 20 15:59:29 -177044.314203* 0.0521 FIRE: 21 15:59:29 -177044.314203* 0.0519 FIRE: 22 15:59:29 -177044.314204* 0.0514 FIRE: 23 15:59:29 -177044.314205* 0.0507 FIRE: 24 15:59:30 -177044.314206* 0.0499 FIRE: 25 15:59:30 -177044.314207* 0.0488 FIRE: 26 15:59:30 -177044.314208* 0.0475 FIRE: 27 15:59:30 -177044.314210* 0.0460 FIRE: 28 15:59:30 -177044.314211* 0.0441 FIRE: 29 15:59:30 -177044.314213* 0.0417 FIRE: 30 15:59:31 -177044.314215* 0.0388 FIRE: 31 15:59:31 -177044.314217* 0.0352 FIRE: 32 15:59:31 -177044.314219* 0.0308 FIRE: 33 15:59:31 -177044.314220* 0.0261 FIRE: 34 15:59:31 -177044.314221* 0.0214 FIRE: 35 15:59:31 -177044.314221* 0.0195 FIRE: 36 15:59:32 -177044.314221* 0.0191 FIRE: 37 15:59:32 -177044.314221* 0.0189 FIRE: 38 15:59:32 -177044.314222* 0.0184 FIRE: 39 15:59:32 -177044.314222* 0.0178 FIRE: 40 15:59:32 -177044.314222* 0.0170 FIRE: 41 15:59:32 -177044.314222* 0.0160 FIRE: 42 15:59:33 -177044.314222* 0.0148 FIRE: 43 15:59:33 -177044.314223* 0.0134 FIRE: 44 15:59:33 -177044.314223* 0.0118 FIRE: 45 15:59:33 -177044.314223* 0.0098 FIRE: 46 15:59:33 -177044.314223* 0.0075 FIRE: 47 15:59:34 -177044.314224* 0.0051 FIRE: 48 15:59:34 -177044.314224* 0.0047 FIRE: 49 15:59:34 -177044.314224* 0.0047 FIRE: 50 15:59:34 -177044.314224* 0.0046 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294737 Iterations: 120 Function evaluations: 277 Current VFE: 1133.2947365125 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.066886328206 Current Relaxation Volume: 0.6692883545056247 Current Cell: [[1.54501581e+01 0.00000000e+00 0.00000000e+00] [6.30285312e-08 1.54501582e+01 0.00000000e+00] [1.34010498e-07 1.31329608e-07 1.54501581e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:00:23 -177044.314224* 0.0046 FIRE: 1 16:00:23 -177044.313523* 0.2575 FIRE: 2 16:00:23 -177043.869563* 6.1810 FIRE: 3 16:00:23 -177024.828880* 39.2262 FIRE: 4 16:00:23 -177027.520405* 34.3392 FIRE: 5 16:00:24 -177039.831502* 18.0769 FIRE: 6 16:00:24 -177043.512821* 6.7932 FIRE: 7 16:00:24 -177043.695689* 5.9868 FIRE: 8 16:00:24 -177043.975191* 4.4701 FIRE: 9 16:00:24 -177044.219547* 2.4234 FIRE: 10 16:00:24 -177044.313624* 0.2733 FIRE: 11 16:00:25 -177044.313642* 0.2703 FIRE: 12 16:00:25 -177044.313677* 0.2642 FIRE: 13 16:00:25 -177044.313725* 0.2552 FIRE: 14 16:00:25 -177044.313783* 0.2434 FIRE: 15 16:00:25 -177044.313846* 0.2290 FIRE: 16 16:00:25 -177044.313909* 0.2125 FIRE: 17 16:00:26 -177044.313969* 0.1956 FIRE: 18 16:00:26 -177044.314026* 0.1744 FIRE: 19 16:00:26 -177044.314076* 0.1482 FIRE: 20 16:00:26 -177044.314115* 0.1171 FIRE: 21 16:00:26 -177044.314144* 0.0907 FIRE: 22 16:00:26 -177044.314165* 0.0805 FIRE: 23 16:00:27 -177044.314182* 0.0684 FIRE: 24 16:00:27 -177044.314193* 0.0601 FIRE: 25 16:00:27 -177044.314194* 0.0586 FIRE: 26 16:00:27 -177044.314197* 0.0555 FIRE: 27 16:00:27 -177044.314201* 0.0511 FIRE: 28 16:00:28 -177044.314205* 0.0453 FIRE: 29 16:00:28 -177044.314209* 0.0388 FIRE: 30 16:00:28 -177044.314214* 0.0354 FIRE: 31 16:00:28 -177044.314217* 0.0316 FIRE: 32 16:00:28 -177044.314220* 0.0269 FIRE: 33 16:00:28 -177044.314221* 0.0221 FIRE: 34 16:00:29 -177044.314221* 0.0190 FIRE: 35 16:00:29 -177044.314221* 0.0188 FIRE: 36 16:00:29 -177044.314221* 0.0185 FIRE: 37 16:00:29 -177044.314222* 0.0181 FIRE: 38 16:00:29 -177044.314222* 0.0175 FIRE: 39 16:00:29 -177044.314222* 0.0167 FIRE: 40 16:00:30 -177044.314222* 0.0158 FIRE: 41 16:00:30 -177044.314222* 0.0152 FIRE: 42 16:00:30 -177044.314222* 0.0145 FIRE: 43 16:00:30 -177044.314223* 0.0136 FIRE: 44 16:00:30 -177044.314223* 0.0125 FIRE: 45 16:00:30 -177044.314223* 0.0114 FIRE: 46 16:00:31 -177044.314223* 0.0100 FIRE: 47 16:00:31 -177044.314224* 0.0083 FIRE: 48 16:00:31 -177044.314224* 0.0066 FIRE: 49 16:00:31 -177044.314224* 0.0057 FIRE: 50 16:00:31 -177044.314224* 0.0061 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294736 Iterations: 116 Function evaluations: 275 Current VFE: 1133.2947364913125 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.066880045874 Current Relaxation Volume: 0.6692946368375488 Current Cell: [[1.54501582e+01 0.00000000e+00 0.00000000e+00] [6.34731311e-08 1.54501582e+01 0.00000000e+00] [1.37587101e-07 1.30996922e-07 1.54501581e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:01:20 -177044.314224* 0.0061 FIRE: 1 16:01:20 -177044.310626* 0.6478 FIRE: 2 16:01:20 -177041.312899* 18.3698 FIRE: 3 16:01:20 -176916.062336* 117.0613 FIRE: 4 16:01:20 -177026.028069* 40.7077 FIRE: 5 16:01:20 -177039.323323* 21.6016 FIRE: 6 16:01:21 -177043.526144* 7.6831 FIRE: 7 16:01:21 -177043.704703* 6.7793 FIRE: 8 16:01:21 -177043.978222* 5.0782 FIRE: 9 16:01:21 -177044.218679* 2.7802 FIRE: 10 16:01:21 -177044.313639* 0.2419 FIRE: 11 16:01:21 -177044.237680* 2.4214 FIRE: 12 16:01:22 -177044.242220* 2.3499 FIRE: 13 16:01:22 -177044.250755* 2.2090 FIRE: 14 16:01:22 -177044.262266* 2.0029 FIRE: 15 16:01:22 -177044.275375* 1.7375 FIRE: 16 16:01:22 -177044.288515* 1.4208 FIRE: 17 16:01:22 -177044.300115* 1.0618 FIRE: 18 16:01:23 -177044.308789* 0.6710 FIRE: 19 16:01:23 -177044.313738* 0.2163 FIRE: 20 16:01:23 -177044.312810* 0.3068 FIRE: 21 16:01:23 -177044.312841* 0.3035 FIRE: 22 16:01:23 -177044.312902* 0.2970 FIRE: 23 16:01:24 -177044.312990* 0.2873 FIRE: 24 16:01:24 -177044.313100* 0.2745 FIRE: 25 16:01:24 -177044.313229* 0.2588 FIRE: 26 16:01:24 -177044.313371* 0.2404 FIRE: 27 16:01:24 -177044.313519* 0.2193 FIRE: 28 16:01:24 -177044.313681* 0.1934 FIRE: 29 16:01:25 -177044.313850* 0.1618 FIRE: 30 16:01:25 -177044.314010* 0.1240 FIRE: 31 16:01:25 -177044.314141* 0.0797 FIRE: 32 16:01:25 -177044.314213* 0.0289 FIRE: 33 16:01:25 -177044.314200* 0.0386 FIRE: 34 16:01:25 -177044.314200* 0.0383 FIRE: 35 16:01:26 -177044.314201* 0.0377 FIRE: 36 16:01:26 -177044.314202* 0.0368 FIRE: 37 16:01:26 -177044.314204* 0.0356 FIRE: 38 16:01:26 -177044.314205* 0.0342 FIRE: 39 16:01:26 -177044.314207* 0.0325 FIRE: 40 16:01:26 -177044.314209* 0.0305 FIRE: 41 16:01:27 -177044.314211* 0.0281 FIRE: 42 16:01:27 -177044.314214* 0.0255 FIRE: 43 16:01:27 -177044.314217* 0.0223 FIRE: 44 16:01:27 -177044.314219* 0.0186 FIRE: 45 16:01:27 -177044.314221* 0.0142 FIRE: 46 16:01:27 -177044.314223* 0.0097 FIRE: 47 16:01:28 -177044.314223* 0.0095 FIRE: 48 16:01:28 -177044.314223* 0.0094 FIRE: 49 16:01:28 -177044.314223* 0.0094 FIRE: 50 16:01:28 -177044.314223* 0.0093 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294737 Iterations: 109 Function evaluations: 259 Current VFE: 1133.294737390912 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.066858049506 Current Relaxation Volume: 0.6693166332051987 Current Cell: [[1.54501581e+01 0.00000000e+00 0.00000000e+00] [6.59163383e-08 1.54501581e+01 0.00000000e+00] [1.37702731e-07 1.35954151e-07 1.54501582e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:14 -177044.314223* 0.0093 FIRE: 1 16:02:14 -177044.310157* 0.5074 FIRE: 2 16:02:14 -177041.417181* 11.6317 FIRE: 3 16:02:14 -176912.281967* 75.8345 FIRE: 4 16:02:14 -177025.589159* 27.9002 FIRE: 5 16:02:15 -177039.404275* 14.4579 FIRE: 6 16:02:15 -177043.341383* 6.2995 FIRE: 7 16:02:15 -177043.563195* 5.5525 FIRE: 8 16:02:15 -177043.901911* 4.1600 FIRE: 9 16:02:15 -177044.197417* 2.3320 FIRE: 10 16:02:15 -177044.310311* 0.6157 FIRE: 11 16:02:16 -177044.310382* 0.6102 FIRE: 12 16:02:16 -177044.310521* 0.5993 FIRE: 13 16:02:16 -177044.310721* 0.5830 FIRE: 14 16:02:16 -177044.310975* 0.5616 FIRE: 15 16:02:16 -177044.311273* 0.5352 FIRE: 16 16:02:16 -177044.311602* 0.5040 FIRE: 17 16:02:17 -177044.311951* 0.4684 FIRE: 18 16:02:17 -177044.312344* 0.4242 FIRE: 19 16:02:17 -177044.312769* 0.3702 FIRE: 20 16:02:17 -177044.313204* 0.3051 FIRE: 21 16:02:17 -177044.313615* 0.2282 FIRE: 22 16:02:17 -177044.313956* 0.1394 FIRE: 23 16:02:18 -177044.314170* 0.0578 FIRE: 24 16:02:18 -177044.314190* 0.0641 FIRE: 25 16:02:18 -177044.314191* 0.0636 FIRE: 26 16:02:18 -177044.314192* 0.0624 FIRE: 27 16:02:18 -177044.314194* 0.0608 FIRE: 28 16:02:18 -177044.314196* 0.0586 FIRE: 29 16:02:19 -177044.314199* 0.0559 FIRE: 30 16:02:19 -177044.314202* 0.0527 FIRE: 31 16:02:19 -177044.314205* 0.0491 FIRE: 32 16:02:19 -177044.314208* 0.0445 FIRE: 33 16:02:19 -177044.314211* 0.0390 FIRE: 34 16:02:20 -177044.314215* 0.0323 FIRE: 35 16:02:20 -177044.314218* 0.0244 FIRE: 36 16:02:20 -177044.314221* 0.0153 FIRE: 37 16:02:20 -177044.314223* 0.0075 FIRE: 38 16:02:20 -177044.314224* 0.0059 FIRE: 39 16:02:20 -177044.314224* 0.0058 FIRE: 40 16:02:21 -177044.314224* 0.0057 FIRE: 41 16:02:21 -177044.314224* 0.0056 FIRE: 42 16:02:21 -177044.314224* 0.0054 FIRE: 43 16:02:21 -177044.314224* 0.0052 FIRE: 44 16:02:21 -177044.314224* 0.0049 FIRE: 45 16:02:21 -177044.314224* 0.0046 FIRE: 46 16:02:22 -177044.314224* 0.0042 FIRE: 47 16:02:22 -177044.314224* 0.0037 FIRE: 48 16:02:22 -177044.314224* 0.0031 FIRE: 49 16:02:22 -177044.314224* 0.0025 FIRE: 50 16:02:22 -177044.314224* 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: 1133.294736 Iterations: 131 Function evaluations: 287 Current VFE: 1133.2947362624109 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.0668752662973 Current Relaxation Volume: 0.6692994164141055 Current Cell: [[1.54501581e+01 0.00000000e+00 0.00000000e+00] [6.72554661e-08 1.54501581e+01 0.00000000e+00] [1.36614850e-07 1.38541934e-07 1.54501582e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:13 -177044.314224* 0.0020 FIRE: 1 16:03:13 -177044.313904* 0.1475 FIRE: 2 16:03:13 -177044.043651* 4.1864 FIRE: 3 16:03:13 -177032.039134* 27.7959 FIRE: 4 16:03:13 -177033.480843* 25.2968 FIRE: 5 16:03:14 -177041.446422* 13.2125 FIRE: 6 16:03:14 -177043.781603* 5.2157 FIRE: 7 16:03:14 -177043.903411* 4.5883 FIRE: 8 16:03:14 -177044.089491* 3.4093 FIRE: 9 16:03:14 -177044.251955* 1.8225 FIRE: 10 16:03:14 -177044.314092* 0.1183 FIRE: 11 16:03:15 -177044.314098* 0.1158 FIRE: 12 16:03:15 -177044.314111* 0.1108 FIRE: 13 16:03:15 -177044.314127* 0.1034 FIRE: 14 16:03:15 -177044.314147* 0.0939 FIRE: 15 16:03:15 -177044.314166* 0.0826 FIRE: 16 16:03:15 -177044.314184* 0.0696 FIRE: 17 16:03:16 -177044.314199* 0.0555 FIRE: 18 16:03:16 -177044.314209* 0.0472 FIRE: 19 16:03:16 -177044.314213* 0.0393 FIRE: 20 16:03:16 -177044.314213* 0.0391 FIRE: 21 16:03:16 -177044.314213* 0.0388 FIRE: 22 16:03:16 -177044.314214* 0.0384 FIRE: 23 16:03:17 -177044.314214* 0.0379 FIRE: 24 16:03:17 -177044.314214* 0.0372 FIRE: 25 16:03:17 -177044.314215* 0.0364 FIRE: 26 16:03:17 -177044.314215* 0.0354 FIRE: 27 16:03:17 -177044.314216* 0.0343 FIRE: 28 16:03:18 -177044.314217* 0.0328 FIRE: 29 16:03:18 -177044.314217* 0.0309 FIRE: 30 16:03:18 -177044.314218* 0.0287 FIRE: 31 16:03:18 -177044.314219* 0.0259 FIRE: 32 16:03:18 -177044.314220* 0.0226 FIRE: 33 16:03:18 -177044.314221* 0.0187 FIRE: 34 16:03:19 -177044.314222* 0.0144 FIRE: 35 16:03:19 -177044.314223* 0.0097 FIRE: 36 16:03:19 -177044.314223* 0.0061 FIRE: 37 16:03:19 -177044.314224* 0.0044 FIRE: 38 16:03:19 -177044.314224* 0.0092 FIRE: 39 16:03:19 -177044.314224* 0.0091 FIRE: 40 16:03:20 -177044.314224* 0.0089 FIRE: 41 16:03:20 -177044.314224* 0.0087 FIRE: 42 16:03:20 -177044.314224* 0.0084 FIRE: 43 16:03:20 -177044.314224* 0.0081 FIRE: 44 16:03:20 -177044.314224* 0.0076 FIRE: 45 16:03:20 -177044.314224* 0.0071 FIRE: 46 16:03:21 -177044.314224* 0.0065 FIRE: 47 16:03:21 -177044.314224* 0.0058 FIRE: 48 16:03:21 -177044.314224* 0.0049 FIRE: 49 16:03:21 -177044.314224* 0.0039 FIRE: 50 16:03:21 -177044.314224* 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: 1133.294736 Iterations: 100 Function evaluations: 252 Current VFE: 1133.2947362690757 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.0668752662973 Current Relaxation Volume: 0.6692994164141055 Current Cell: [[1.54501581e+01 0.00000000e+00 0.00000000e+00] [6.72554661e-08 1.54501581e+01 0.00000000e+00] [1.36614850e-07 1.38541934e-07 1.54501582e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:04:06 -177044.314224* 0.0027 FIRE: 1 16:04:06 -177044.314161* 0.0843 FIRE: 2 16:04:06 -177044.290058* 1.4434 FIRE: 3 16:04:06 -177043.350034* 9.2541 FIRE: 4 16:04:06 -177043.520565* 8.1216 FIRE: 5 16:04:06 -177044.098156* 4.2951 FIRE: 6 16:04:07 -177044.279383* 1.5695 FIRE: 7 16:04:07 -177044.287249* 1.3835 FIRE: 8 16:04:07 -177044.299303* 1.0335 FIRE: 9 16:04:07 -177044.309909* 0.5613 FIRE: 10 16:04:07 -177044.314120* 0.1308 FIRE: 11 16:04:07 -177044.310838* 0.4920 FIRE: 12 16:04:08 -177044.311038* 0.4777 FIRE: 13 16:04:08 -177044.311415* 0.4494 FIRE: 14 16:04:08 -177044.311923* 0.4079 FIRE: 15 16:04:08 -177044.312502* 0.3546 FIRE: 16 16:04:08 -177044.313082* 0.2910 FIRE: 17 16:04:08 -177044.313594* 0.2189 FIRE: 18 16:04:09 -177044.313977* 0.1403 FIRE: 19 16:04:09 -177044.314196* 0.0598 FIRE: 20 16:04:09 -177044.314156* 0.0660 FIRE: 21 16:04:09 -177044.314158* 0.0654 FIRE: 22 16:04:09 -177044.314161* 0.0642 FIRE: 23 16:04:09 -177044.314165* 0.0625 FIRE: 24 16:04:10 -177044.314170* 0.0602 FIRE: 25 16:04:10 -177044.314176* 0.0574 FIRE: 26 16:04:10 -177044.314182* 0.0541 FIRE: 27 16:04:10 -177044.314189* 0.0503 FIRE: 28 16:04:10 -177044.314196* 0.0456 FIRE: 29 16:04:11 -177044.314204* 0.0399 FIRE: 30 16:04:11 -177044.314211* 0.0331 FIRE: 31 16:04:11 -177044.314218* 0.0252 FIRE: 32 16:04:11 -177044.314221* 0.0188 FIRE: 33 16:04:11 -177044.314222* 0.0164 FIRE: 34 16:04:11 -177044.314222* 0.0164 FIRE: 35 16:04:12 -177044.314222* 0.0162 FIRE: 36 16:04:12 -177044.314222* 0.0160 FIRE: 37 16:04:12 -177044.314222* 0.0158 FIRE: 38 16:04:12 -177044.314222* 0.0155 FIRE: 39 16:04:12 -177044.314222* 0.0151 FIRE: 40 16:04:12 -177044.314222* 0.0146 FIRE: 41 16:04:13 -177044.314222* 0.0141 FIRE: 42 16:04:13 -177044.314222* 0.0135 FIRE: 43 16:04:13 -177044.314223* 0.0129 FIRE: 44 16:04:13 -177044.314223* 0.0122 FIRE: 45 16:04:13 -177044.314223* 0.0112 FIRE: 46 16:04:13 -177044.314223* 0.0102 FIRE: 47 16:04:14 -177044.314223* 0.0090 FIRE: 48 16:04:14 -177044.314223* 0.0077 FIRE: 49 16:04:14 -177044.314224* 0.0060 FIRE: 50 16:04:14 -177044.314224* 0.0047 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294737 Iterations: 109 Function evaluations: 257 Current VFE: 1133.2947365565633 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.066875276478 Current Relaxation Volume: 0.6692994062332218 Current Cell: [[1.54501581e+01 0.00000000e+00 0.00000000e+00] [6.89353558e-08 1.54501581e+01 0.00000000e+00] [1.40026658e-07 1.38546357e-07 1.54501582e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:04:59 -177044.314224* 0.0047 FIRE: 1 16:04:59 -177044.311940* 0.3481 FIRE: 2 16:05:00 -177042.333806* 9.7860 FIRE: 3 16:05:00 -176952.984785* 65.1211 FIRE: 4 16:05:00 -177005.249536* 41.4486 FIRE: 5 16:05:00 -177034.074912* 21.3829 FIRE: 6 16:05:00 -177042.313049* 9.0730 FIRE: 7 16:05:00 -177042.771844* 7.9740 FIRE: 8 16:05:01 -177043.472157* 5.9091 FIRE: 9 16:05:01 -177044.082347* 3.1391 FIRE: 10 16:05:01 -177044.313503* 0.2870 FIRE: 11 16:05:01 -177044.313527* 0.2825 FIRE: 12 16:05:01 -177044.313573* 0.2737 FIRE: 13 16:05:01 -177044.313636* 0.2607 FIRE: 14 16:05:02 -177044.313711* 0.2440 FIRE: 15 16:05:02 -177044.313792* 0.2238 FIRE: 16 16:05:02 -177044.313872* 0.2007 FIRE: 17 16:05:02 -177044.313944* 0.1753 FIRE: 18 16:05:02 -177044.314012* 0.1488 FIRE: 19 16:05:02 -177044.314067* 0.1295 FIRE: 20 16:05:03 -177044.314107* 0.1154 FIRE: 21 16:05:03 -177044.314133* 0.1011 FIRE: 22 16:05:03 -177044.314152* 0.0793 FIRE: 23 16:05:03 -177044.314169* 0.0607 FIRE: 24 16:05:03 -177044.314182* 0.0617 FIRE: 25 16:05:04 -177044.314184* 0.0605 FIRE: 26 16:05:04 -177044.314188* 0.0581 FIRE: 27 16:05:04 -177044.314193* 0.0546 FIRE: 28 16:05:04 -177044.314198* 0.0500 FIRE: 29 16:05:04 -177044.314205* 0.0445 FIRE: 30 16:05:04 -177044.314210* 0.0383 FIRE: 31 16:05:05 -177044.314215* 0.0315 FIRE: 32 16:05:05 -177044.314218* 0.0272 FIRE: 33 16:05:05 -177044.314220* 0.0227 FIRE: 34 16:05:05 -177044.314220* 0.0220 FIRE: 35 16:05:05 -177044.314220* 0.0219 FIRE: 36 16:05:05 -177044.314220* 0.0216 FIRE: 37 16:05:06 -177044.314220* 0.0211 FIRE: 38 16:05:06 -177044.314220* 0.0205 FIRE: 39 16:05:06 -177044.314220* 0.0197 FIRE: 40 16:05:06 -177044.314221* 0.0188 FIRE: 41 16:05:06 -177044.314221* 0.0178 FIRE: 42 16:05:06 -177044.314221* 0.0166 FIRE: 43 16:05:07 -177044.314222* 0.0150 FIRE: 44 16:05:07 -177044.314222* 0.0137 FIRE: 45 16:05:07 -177044.314223* 0.0124 FIRE: 46 16:05:07 -177044.314223* 0.0109 FIRE: 47 16:05:07 -177044.314223* 0.0093 FIRE: 48 16:05:07 -177044.314223* 0.0075 FIRE: 49 16:05:08 -177044.314223* 0.0063 FIRE: 50 16:05:08 -177044.314223* 0.0063 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294737 Iterations: 111 Function evaluations: 276 Current VFE: 1133.2947369045578 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.0668835168235 Current Relaxation Volume: 0.6692911658878984 Current Cell: [[1.54501581e+01 0.00000000e+00 0.00000000e+00] [6.66767388e-08 1.54501581e+01 0.00000000e+00] [1.44003174e-07 1.42480835e-07 1.54501583e+01]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:05:56 -177044.314223* 0.0063 FIRE: 1 16:05:56 -177044.307687* 0.6400 FIRE: 2 16:05:57 -177038.459660* 18.8193 FIRE: 3 16:05:57 -176866.222129* 101.6653 FIRE: 4 16:05:57 -177038.342640* 16.6397 FIRE: 5 16:05:57 -177042.746473* 8.5951 FIRE: 6 16:05:57 -177044.009834* 3.6153 FIRE: 7 16:05:57 -177044.079547* 3.1783 FIRE: 8 16:05:58 -177044.185977* 2.3606 FIRE: 9 16:05:58 -177044.278756* 1.2590 FIRE: 10 16:05:58 -177044.313994* 0.1353 FIRE: 11 16:05:58 -177044.314000* 0.1335 FIRE: 12 16:05:58 -177044.314011* 0.1300 FIRE: 13 16:05:59 -177044.314026* 0.1247 FIRE: 14 16:05:59 -177044.314046* 0.1191 FIRE: 15 16:05:59 -177044.314067* 0.1135 FIRE: 16 16:05:59 -177044.314089* 0.1069 FIRE: 17 16:05:59 -177044.314111* 0.0993 FIRE: 18 16:05:59 -177044.314133* 0.0898 FIRE: 19 16:06:00 -177044.314155* 0.0780 FIRE: 20 16:06:00 -177044.314174* 0.0636 FIRE: 21 16:06:00 -177044.314191* 0.0475 FIRE: 22 16:06:00 -177044.314204* 0.0363 FIRE: 23 16:06:00 -177044.314213* 0.0248 FIRE: 24 16:06:00 -177044.314216* 0.0214 FIRE: 25 16:06:01 -177044.314217* 0.0209 FIRE: 26 16:06:01 -177044.314217* 0.0200 FIRE: 27 16:06:01 -177044.314218* 0.0186 FIRE: 28 16:06:01 -177044.314218* 0.0172 FIRE: 29 16:06:01 -177044.314219* 0.0162 FIRE: 30 16:06:01 -177044.314220* 0.0151 FIRE: 31 16:06:02 -177044.314221* 0.0138 FIRE: 32 16:06:02 -177044.314221* 0.0122 FIRE: 33 16:06:02 -177044.314222* 0.0106 FIRE: 34 16:06:02 -177044.314222* 0.0098 FIRE: 35 16:06:02 -177044.314222* 0.0106 FIRE: 36 16:06:02 -177044.314222* 0.0105 FIRE: 37 16:06:03 -177044.314222* 0.0103 FIRE: 38 16:06:03 -177044.314222* 0.0100 FIRE: 39 16:06:03 -177044.314222* 0.0097 FIRE: 40 16:06:03 -177044.314222* 0.0092 FIRE: 41 16:06:03 -177044.314222* 0.0087 FIRE: 42 16:06:04 -177044.314223* 0.0082 FIRE: 43 16:06:04 -177044.314223* 0.0075 FIRE: 44 16:06:04 -177044.314223* 0.0066 FIRE: 45 16:06:04 -177044.314223* 0.0056 FIRE: 46 16:06:04 -177044.314223* 0.0045 FIRE: 47 16:06:04 -177044.314223* 0.0047 FIRE: 48 16:06:05 -177044.314223* 0.0049 FIRE: 49 16:06:05 -177044.314223* 0.0049 FIRE: 50 16:06:05 -177044.314223* 0.0048 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294737 Iterations: 116 Function evaluations: 269 Current VFE: 1133.2947369503381 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.0668835168235 Current Relaxation Volume: 0.6692911658878984 Current Cell: [[1.54501581e+01 0.00000000e+00 0.00000000e+00] [6.66767388e-08 1.54501581e+01 0.00000000e+00] [1.44003174e-07 1.46042856e-07 1.54501583e+01]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:06:52 -177044.314223* 0.0048 FIRE: 1 16:06:52 -177044.312622* 0.3397 FIRE: 2 16:06:52 -177042.929598* 9.8603 FIRE: 3 16:06:53 -176981.685834* 64.8933 FIRE: 4 16:06:53 -176989.584423* 58.4822 FIRE: 5 16:06:53 -177029.767720* 30.6015 FIRE: 6 16:06:53 -177041.667733* 11.9534 FIRE: 7 16:06:53 -177042.272348* 10.5213 FIRE: 8 16:06:54 -177043.196284* 7.8289 FIRE: 9 16:06:54 -177044.003617* 4.1982 FIRE: 10 16:06:54 -177044.313564* 0.2439 FIRE: 11 16:06:54 -177044.313599* 0.2373 FIRE: 12 16:06:54 -177044.313664* 0.2241 FIRE: 13 16:06:54 -177044.313752* 0.2048 FIRE: 14 16:06:55 -177044.313854* 0.1800 FIRE: 15 16:06:55 -177044.313958* 0.1504 FIRE: 16 16:06:55 -177044.314051* 0.1168 FIRE: 17 16:06:55 -177044.314125* 0.0804 FIRE: 18 16:06:55 -177044.314174* 0.0609 FIRE: 19 16:06:55 -177044.314186* 0.0521 FIRE: 20 16:06:56 -177044.314186* 0.0519 FIRE: 21 16:06:56 -177044.314187* 0.0514 FIRE: 22 16:06:56 -177044.314188* 0.0507 FIRE: 23 16:06:56 -177044.314189* 0.0497 FIRE: 24 16:06:56 -177044.314190* 0.0486 FIRE: 25 16:06:56 -177044.314192* 0.0472 FIRE: 26 16:06:57 -177044.314194* 0.0455 FIRE: 27 16:06:57 -177044.314196* 0.0435 FIRE: 28 16:06:57 -177044.314198* 0.0410 FIRE: 29 16:06:57 -177044.314201* 0.0380 FIRE: 30 16:06:57 -177044.314204* 0.0343 FIRE: 31 16:06:57 -177044.314207* 0.0302 FIRE: 32 16:06:58 -177044.314210* 0.0267 FIRE: 33 16:06:58 -177044.314213* 0.0225 FIRE: 34 16:06:58 -177044.314216* 0.0177 FIRE: 35 16:06:58 -177044.314218* 0.0139 FIRE: 36 16:06:58 -177044.314220* 0.0125 FIRE: 37 16:06:58 -177044.314221* 0.0102 FIRE: 38 16:06:59 -177044.314221* 0.0128 FIRE: 39 16:06:59 -177044.314221* 0.0127 FIRE: 40 16:06:59 -177044.314222* 0.0124 FIRE: 41 16:06:59 -177044.314222* 0.0120 FIRE: 42 16:06:59 -177044.314222* 0.0115 FIRE: 43 16:07:00 -177044.314222* 0.0109 FIRE: 44 16:07:00 -177044.314222* 0.0102 FIRE: 45 16:07:00 -177044.314222* 0.0093 FIRE: 46 16:07:00 -177044.314222* 0.0083 FIRE: 47 16:07:00 -177044.314222* 0.0072 FIRE: 48 16:07:00 -177044.314223* 0.0062 FIRE: 49 16:07:01 -177044.314223* 0.0056 FIRE: 50 16:07:01 -177044.314223* 0.0048 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294737 Iterations: 114 Function evaluations: 261 Current VFE: 1133.2947373339557 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.066888200587 Current Relaxation Volume: 0.6692864821243347 Current Cell: [[1.54501581e+01 0.00000000e+00 0.00000000e+00] [6.78470736e-08 1.54501581e+01 0.00000000e+00] [1.43264116e-07 1.47343506e-07 1.54501583e+01]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:47 -177044.314223* 0.0048 FIRE: 1 16:07:47 -177044.313537* 0.2390 FIRE: 2 16:07:47 -177043.828465* 6.5063 FIRE: 3 16:07:47 -177023.144293* 42.4769 FIRE: 4 16:07:47 -177026.674781* 37.5871 FIRE: 5 16:07:47 -177039.534511* 19.8421 FIRE: 6 16:07:48 -177043.531102* 7.3255 FIRE: 7 16:07:48 -177043.708849* 6.4569 FIRE: 8 16:07:48 -177043.980994* 4.8228 FIRE: 9 16:07:48 -177044.219953* 2.6167 FIRE: 10 16:07:48 -177044.313789* 0.2143 FIRE: 11 16:07:48 -177044.313808* 0.2102 FIRE: 12 16:07:49 -177044.313843* 0.2020 FIRE: 13 16:07:49 -177044.313891* 0.1900 FIRE: 14 16:07:49 -177044.313947* 0.1746 FIRE: 15 16:07:49 -177044.314005* 0.1562 FIRE: 16 16:07:49 -177044.314060* 0.1354 FIRE: 17 16:07:49 -177044.314107* 0.1129 FIRE: 18 16:07:50 -177044.314144* 0.0872 FIRE: 19 16:07:50 -177044.314165* 0.0728 FIRE: 20 16:07:50 -177044.314169* 0.0796 FIRE: 21 16:07:50 -177044.314170* 0.0790 FIRE: 22 16:07:50 -177044.314171* 0.0778 FIRE: 23 16:07:51 -177044.314173* 0.0760 FIRE: 24 16:07:51 -177044.314176* 0.0736 FIRE: 25 16:07:51 -177044.314179* 0.0706 FIRE: 26 16:07:51 -177044.314182* 0.0672 FIRE: 27 16:07:51 -177044.314186* 0.0632 FIRE: 28 16:07:51 -177044.314190* 0.0584 FIRE: 29 16:07:52 -177044.314194* 0.0526 FIRE: 30 16:07:52 -177044.314199* 0.0456 FIRE: 31 16:07:52 -177044.314203* 0.0376 FIRE: 32 16:07:52 -177044.314207* 0.0315 FIRE: 33 16:07:52 -177044.314210* 0.0296 FIRE: 34 16:07:52 -177044.314213* 0.0268 FIRE: 35 16:07:53 -177044.314215* 0.0227 FIRE: 36 16:07:53 -177044.314217* 0.0217 FIRE: 37 16:07:53 -177044.314218* 0.0198 FIRE: 38 16:07:53 -177044.314219* 0.0218 FIRE: 39 16:07:53 -177044.314219* 0.0212 FIRE: 40 16:07:53 -177044.314219* 0.0210 FIRE: 41 16:07:54 -177044.314220* 0.0204 FIRE: 42 16:07:54 -177044.314220* 0.0196 FIRE: 43 16:07:54 -177044.314220* 0.0185 FIRE: 44 16:07:54 -177044.314220* 0.0172 FIRE: 45 16:07:54 -177044.314221* 0.0157 FIRE: 46 16:07:54 -177044.314221* 0.0140 FIRE: 47 16:07:55 -177044.314221* 0.0121 FIRE: 48 16:07:55 -177044.314222* 0.0098 FIRE: 49 16:07:55 -177044.314222* 0.0076 FIRE: 50 16:07:55 -177044.314223* 0.0060 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294738 Iterations: 115 Function evaluations: 274 Current VFE: 1133.294737614633 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.066894716179 Current Relaxation Volume: 0.6692799665324856 Current Cell: [[1.54501581e+01 0.00000000e+00 0.00000000e+00] [6.91572115e-08 1.54501581e+01 0.00000000e+00] [1.47862255e-07 1.42334571e-07 1.54501583e+01]] ========== Loop: 16 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:43 -177044.314223* 0.0060 FIRE: 1 16:08:43 -177044.313334* 0.2932 FIRE: 2 16:08:44 -177043.922027* 6.4633 FIRE: 3 16:08:44 -177029.297376* 40.7167 FIRE: 4 16:08:44 -177033.636736* 34.3555 FIRE: 5 16:08:44 -177041.216272* 18.4810 FIRE: 6 16:08:44 -177043.991489* 5.9409 FIRE: 7 16:08:44 -177044.061757* 5.2548 FIRE: 8 16:08:45 -177044.170611* 3.9619 FIRE: 9 16:08:45 -177044.269003* 2.2121 FIRE: 10 16:08:45 -177044.312709* 0.3833 FIRE: 11 16:08:45 -177044.285203* 1.7594 FIRE: 12 16:08:45 -177044.286852* 1.7087 FIRE: 13 16:08:46 -177044.289962* 1.6086 FIRE: 14 16:08:46 -177044.294172* 1.4622 FIRE: 15 16:08:46 -177044.298998* 1.2736 FIRE: 16 16:08:46 -177044.303883* 1.0483 FIRE: 17 16:08:46 -177044.308266* 0.7929 FIRE: 18 16:08:46 -177044.311643* 0.5191 FIRE: 19 16:08:47 -177044.313746* 0.2489 FIRE: 20 16:08:47 -177044.313792* 0.1993 FIRE: 21 16:08:47 -177044.313799* 0.1974 FIRE: 22 16:08:47 -177044.313814* 0.1936 FIRE: 23 16:08:47 -177044.313835* 0.1880 FIRE: 24 16:08:47 -177044.313862* 0.1812 FIRE: 25 16:08:48 -177044.313894* 0.1738 FIRE: 26 16:08:48 -177044.313929* 0.1652 FIRE: 27 16:08:48 -177044.313967* 0.1554 FIRE: 28 16:08:48 -177044.314008* 0.1433 FIRE: 29 16:08:48 -177044.314053* 0.1286 FIRE: 30 16:08:48 -177044.314097* 0.1111 FIRE: 31 16:08:49 -177044.314137* 0.0909 FIRE: 32 16:08:49 -177044.314167* 0.0687 FIRE: 33 16:08:49 -177044.314181* 0.0572 FIRE: 34 16:08:49 -177044.314179* 0.0680 FIRE: 35 16:08:49 -177044.314180* 0.0676 FIRE: 36 16:08:49 -177044.314181* 0.0667 FIRE: 37 16:08:50 -177044.314182* 0.0655 FIRE: 38 16:08:50 -177044.314184* 0.0638 FIRE: 39 16:08:50 -177044.314186* 0.0617 FIRE: 40 16:08:50 -177044.314189* 0.0592 FIRE: 41 16:08:50 -177044.314191* 0.0565 FIRE: 42 16:08:50 -177044.314194* 0.0530 FIRE: 43 16:08:51 -177044.314198* 0.0488 FIRE: 44 16:08:51 -177044.314202* 0.0437 FIRE: 45 16:08:51 -177044.314205* 0.0378 FIRE: 46 16:08:51 -177044.314209* 0.0310 FIRE: 47 16:08:51 -177044.314212* 0.0258 FIRE: 48 16:08:52 -177044.314214* 0.0247 FIRE: 49 16:08:52 -177044.314216* 0.0231 FIRE: 50 16:08:52 -177044.314217* 0.0204 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294743 Iterations: 114 Function evaluations: 267 Current VFE: 1133.2947434552188 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.0668683321087 Current Relaxation Volume: 0.6693063506027102 Current Cell: [[1.54501581e+01 0.00000000e+00 0.00000000e+00] [6.87825483e-08 1.54501581e+01 0.00000000e+00] [1.51019334e-07 1.44667110e-07 1.54501583e+01]] ========== Loop: 17 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:39 -177044.314217* 0.0204 FIRE: 1 16:09:39 -177044.268410* 2.0680 FIRE: 2 16:09:39 -177006.593461* 58.9233 FIRE: 3 16:09:39 -176954.535214* 88.4112 FIRE: 4 16:09:39 -177006.203473* 55.4236 FIRE: 5 16:09:40 -177033.973515* 29.3300 FIRE: 6 16:09:40 -177042.629336* 10.6712 FIRE: 7 16:09:40 -177043.011346* 9.3993 FIRE: 8 16:09:40 -177043.596333* 7.0069 FIRE: 9 16:09:40 -177044.110214* 3.7781 FIRE: 10 16:09:40 -177044.312469* 0.3681 FIRE: 11 16:09:41 -177044.312522* 0.3618 FIRE: 12 16:09:41 -177044.312624* 0.3493 FIRE: 13 16:09:41 -177044.312765* 0.3309 FIRE: 14 16:09:41 -177044.312934* 0.3071 FIRE: 15 16:09:41 -177044.313117* 0.2783 FIRE: 16 16:09:41 -177044.313300* 0.2452 FIRE: 17 16:09:42 -177044.313470* 0.2088 FIRE: 18 16:09:42 -177044.313632* 0.1657 FIRE: 19 16:09:42 -177044.313770* 0.1309 FIRE: 20 16:09:42 -177044.313875* 0.1145 FIRE: 21 16:09:42 -177044.313949* 0.1194 FIRE: 22 16:09:43 -177044.314006* 0.1288 FIRE: 23 16:09:43 -177044.314059* 0.1233 FIRE: 24 16:09:43 -177044.314103* 0.1016 FIRE: 25 16:09:43 -177044.314114* 0.1050 FIRE: 26 16:09:43 -177044.314117* 0.1031 FIRE: 27 16:09:43 -177044.314122* 0.0994 FIRE: 28 16:09:44 -177044.314130* 0.0940 FIRE: 29 16:09:44 -177044.314139* 0.0870 FIRE: 30 16:09:44 -177044.314150* 0.0786 FIRE: 31 16:09:44 -177044.314160* 0.0690 FIRE: 32 16:09:44 -177044.314170* 0.0585 FIRE: 33 16:09:44 -177044.314179* 0.0462 FIRE: 34 16:09:45 -177044.314188* 0.0347 FIRE: 35 16:09:45 -177044.314196* 0.0304 FIRE: 36 16:09:45 -177044.314202* 0.0274 FIRE: 37 16:09:45 -177044.314207* 0.0271 FIRE: 38 16:09:45 -177044.314211* 0.0223 FIRE: 39 16:09:45 -177044.314213* 0.0242 FIRE: 40 16:09:46 -177044.314214* 0.0237 FIRE: 41 16:09:46 -177044.314214* 0.0228 FIRE: 42 16:09:46 -177044.314214* 0.0215 FIRE: 43 16:09:46 -177044.314215* 0.0198 FIRE: 44 16:09:46 -177044.314215* 0.0178 FIRE: 45 16:09:46 -177044.314216* 0.0156 FIRE: 46 16:09:47 -177044.314217* 0.0131 FIRE: 47 16:09:47 -177044.314217* 0.0107 FIRE: 48 16:09:47 -177044.314218* 0.0094 FIRE: 49 16:09:47 -177044.314219* 0.0089 FIRE: 50 16:09:47 -177044.314219* 0.0088 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294741 Iterations: 124 Function evaluations: 278 Current VFE: 1133.294741014106 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.0668813525613 Current Relaxation Volume: 0.6692933301501398 Current Cell: [[1.54501579e+01 0.00000000e+00 0.00000000e+00] [7.14088644e-08 1.54501580e+01 0.00000000e+00] [1.47310269e-07 1.50615667e-07 1.54501585e+01]] ========== Loop: 18 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:36 -177044.314219* 0.0088 FIRE: 1 16:10:36 -177044.311012* 0.5577 FIRE: 2 16:10:36 -177042.121241* 15.3241 FIRE: 3 16:10:37 -176956.355209* 97.7181 FIRE: 4 16:10:37 -177008.521238* 62.8712 FIRE: 5 16:10:37 -177033.923100* 33.9144 FIRE: 6 16:10:37 -177043.246477* 10.7370 FIRE: 7 16:10:37 -177043.479575* 9.4898 FIRE: 8 16:10:37 -177043.840651* 7.1401 FIRE: 9 16:10:38 -177044.166935* 3.9607 FIRE: 10 16:10:38 -177044.311539* 0.4444 FIRE: 11 16:10:38 -177044.216325* 3.2720 FIRE: 12 16:10:38 -177044.221916* 3.1775 FIRE: 13 16:10:38 -177044.232452* 2.9913 FIRE: 14 16:10:39 -177044.246718* 2.7188 FIRE: 15 16:10:39 -177044.263069* 2.3679 FIRE: 16 16:10:39 -177044.279618* 1.9487 FIRE: 17 16:10:39 -177044.294459* 1.4735 FIRE: 18 16:10:39 -177044.305884* 0.9575 FIRE: 19 16:10:39 -177044.312970* 0.3605 FIRE: 20 16:10:40 -177044.313007* 0.3400 FIRE: 21 16:10:40 -177044.313031* 0.3365 FIRE: 22 16:10:40 -177044.313078* 0.3296 FIRE: 23 16:10:40 -177044.313146* 0.3194 FIRE: 24 16:10:40 -177044.313232* 0.3059 FIRE: 25 16:10:40 -177044.313332* 0.2893 FIRE: 26 16:10:41 -177044.313442* 0.2698 FIRE: 27 16:10:41 -177044.313559* 0.2476 FIRE: 28 16:10:41 -177044.313688* 0.2201 FIRE: 29 16:10:41 -177044.313824* 0.1867 FIRE: 30 16:10:41 -177044.313957* 0.1467 FIRE: 31 16:10:41 -177044.314071* 0.0998 FIRE: 32 16:10:42 -177044.314146* 0.0503 FIRE: 33 16:10:42 -177044.314163* 0.0457 FIRE: 34 16:10:42 -177044.314163* 0.0456 FIRE: 35 16:10:42 -177044.314164* 0.0453 FIRE: 36 16:10:42 -177044.314165* 0.0448 FIRE: 37 16:10:42 -177044.314166* 0.0441 FIRE: 38 16:10:43 -177044.314167* 0.0433 FIRE: 39 16:10:43 -177044.314169* 0.0424 FIRE: 40 16:10:43 -177044.314171* 0.0413 FIRE: 41 16:10:43 -177044.314174* 0.0399 FIRE: 42 16:10:43 -177044.314176* 0.0383 FIRE: 43 16:10:43 -177044.314180* 0.0362 FIRE: 44 16:10:44 -177044.314183* 0.0338 FIRE: 45 16:10:44 -177044.314188* 0.0308 FIRE: 46 16:10:44 -177044.314192* 0.0275 FIRE: 47 16:10:44 -177044.314196* 0.0236 FIRE: 48 16:10:44 -177044.314201* 0.0217 FIRE: 49 16:10:45 -177044.314205* 0.0202 FIRE: 50 16:10:45 -177044.314209* 0.0181 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294752 Iterations: 104 Function evaluations: 258 Current VFE: 1133.294751665875 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.066893947781 Current Relaxation Volume: 0.669280734930453 Current Cell: [[1.54501579e+01 0.00000000e+00 0.00000000e+00] [7.15264383e-08 1.54501580e+01 0.00000000e+00] [1.51252532e-07 1.51825708e-07 1.54501586e+01]] ========== Loop: 19 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:30 -177044.314209* 0.0181 FIRE: 1 16:11:30 -177044.290020* 1.3522 FIRE: 2 16:11:30 -177026.682799* 37.8077 FIRE: 3 16:11:31 -176912.746031* 101.2735 FIRE: 4 16:11:31 -177026.379231* 34.9221 FIRE: 5 16:11:31 -177039.519561* 18.3189 FIRE: 6 16:11:31 -177043.467786* 7.0440 FIRE: 7 16:11:31 -177043.660727* 6.2046 FIRE: 8 16:11:31 -177043.955734* 4.6260 FIRE: 9 16:11:32 -177044.213881* 2.4966 FIRE: 10 16:11:32 -177044.313664* 0.1626 FIRE: 11 16:11:32 -177044.313679* 0.1587 FIRE: 12 16:11:32 -177044.313708* 0.1511 FIRE: 13 16:11:32 -177044.313748* 0.1398 FIRE: 14 16:11:32 -177044.313794* 0.1254 FIRE: 15 16:11:33 -177044.313844* 0.1082 FIRE: 16 16:11:33 -177044.313891* 0.0899 FIRE: 17 16:11:33 -177044.313933* 0.0808 FIRE: 18 16:11:33 -177044.313968* 0.0700 FIRE: 19 16:11:33 -177044.313995* 0.0582 FIRE: 20 16:11:33 -177044.314010* 0.0655 FIRE: 21 16:11:34 -177044.314020* 0.0786 FIRE: 22 16:11:34 -177044.314032* 0.0875 FIRE: 23 16:11:34 -177044.314054* 0.0883 FIRE: 24 16:11:34 -177044.314088* 0.0792 FIRE: 25 16:11:34 -177044.314128* 0.0592 FIRE: 26 16:11:34 -177044.314157* 0.0390 FIRE: 27 16:11:35 -177044.314161* 0.0589 FIRE: 28 16:11:35 -177044.314163* 0.0572 FIRE: 29 16:11:35 -177044.314167* 0.0539 FIRE: 30 16:11:35 -177044.314171* 0.0491 FIRE: 31 16:11:35 -177044.314177* 0.0431 FIRE: 32 16:11:36 -177044.314182* 0.0371 FIRE: 33 16:11:36 -177044.314187* 0.0305 FIRE: 34 16:11:36 -177044.314191* 0.0236 FIRE: 35 16:11:36 -177044.314195* 0.0240 FIRE: 36 16:11:36 -177044.314199* 0.0240 FIRE: 37 16:11:36 -177044.314202* 0.0236 FIRE: 38 16:11:37 -177044.314206* 0.0218 FIRE: 39 16:11:37 -177044.314210* 0.0173 FIRE: 40 16:11:37 -177044.314213* 0.0169 FIRE: 41 16:11:37 -177044.314214* 0.0173 FIRE: 42 16:11:37 -177044.314215* 0.0191 FIRE: 43 16:11:37 -177044.314215* 0.0187 FIRE: 44 16:11:38 -177044.314216* 0.0179 FIRE: 45 16:11:38 -177044.314216* 0.0169 FIRE: 46 16:11:38 -177044.314217* 0.0155 FIRE: 47 16:11:38 -177044.314218* 0.0138 FIRE: 48 16:11:38 -177044.314219* 0.0119 FIRE: 49 16:11:38 -177044.314220* 0.0107 FIRE: 50 16:11:39 -177044.314220* 0.0091 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294740 Iterations: 127 Function evaluations: 283 Current VFE: 1133.2947397355456 Energy of Supercell: -178384.0720065291 Unrelaxed Cell Volume: 3688.7361746827114 Current Relaxed Cell Volume: 3688.066872896369 Current Relaxation Volume: 0.6693017863422028 Current Cell: [[1.54501581e+01 0.00000000e+00 0.00000000e+00] [7.18195197e-08 1.54501580e+01 0.00000000e+00] [1.56563802e-07 1.49296293e-07 1.54501583e+01]] ========== Loop: 20 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:28 -177044.314220* 0.0091 FIRE: 1 16:12:29 -177044.310840* 0.4966 FIRE: 2 16:12:29 -177042.256529* 13.1208 FIRE: 3 16:12:29 -176955.670913* 84.8667 FIRE: 4 16:12:29 -177004.987113* 54.0230 FIRE: 5 16:12:29 -177033.713611* 28.4557 FIRE: 6 16:12:29 -177042.508411* 10.6378 FIRE: 7 16:12:30 -177042.917776* 9.3748 FIRE: 8 16:12:30 -177043.544320* 7.0139 FIRE: 9 16:12:30 -177044.094033* 3.8284 FIRE: 10 16:12:30 -177044.309413* 0.6236 FIRE: 11 16:12:30 -177044.309517* 0.6143 FIRE: 12 16:12:30 -177044.309717* 0.5961 FIRE: 13 16:12:31 -177044.310002* 0.5692 FIRE: 14 16:12:31 -177044.310357* 0.5344 FIRE: 15 16:12:31 -177044.310761* 0.4924 FIRE: 16 16:12:31 -177044.311196* 0.4444 FIRE: 17 16:12:31 -177044.311639* 0.3916 FIRE: 18 16:12:31 -177044.312118* 0.3295 FIRE: 19 16:12:32 -177044.312610* 0.2650 FIRE: 20 16:12:32 -177044.313086* 0.2352 FIRE: 21 16:12:32 -177044.313515* 0.1959 FIRE: 22 16:12:32 -177044.313863* 0.1441 FIRE: 23 16:12:32 -177044.314090* 0.1024 FIRE: 24 16:12:32 -177044.314142* 0.1064 FIRE: 25 16:12:33 -177044.314145* 0.1045 FIRE: 26 16:12:33 -177044.314150* 0.1008 FIRE: 27 16:12:33 -177044.314157* 0.0953 FIRE: 28 16:12:33 -177044.314165* 0.0882 FIRE: 29 16:12:33 -177044.314174* 0.0797 FIRE: 30 16:12:33 -177044.314183* 0.0699 FIRE: 31 16:12:34 -177044.314191* 0.0592 FIRE: 32 16:12:34 -177044.314199* 0.0466 FIRE: 33 16:12:34 -177044.314204* 0.0328 FIRE: 34 16:12:34 -177044.314208* 0.0313 FIRE: 35 16:12:34 -177044.314209* 0.0288 FIRE: 36 16:12:35 -177044.314210* 0.0314 FIRE: 37 16:12:35 -177044.314210* 0.0308 FIRE: 38 16:12:35 -177044.314211* 0.0298 FIRE: 39 16:12:35 -177044.314211* 0.0283 FIRE: 40 16:12:35 -177044.314212* 0.0263 FIRE: 41 16:12:35 -177044.314214* 0.0239 FIRE: 42 16:12:36 -177044.314215* 0.0212 FIRE: 43 16:12:36 -177044.314216* 0.0181 FIRE: 44 16:12:36 -177044.314217* 0.0143 FIRE: 45 16:12:36 -177044.314218* 0.0111 FIRE: 46 16:12:36 -177044.314219* 0.0090 FIRE: 47 16:12:36 -177044.314219* 0.0084 FIRE: 48 16:12:37 -177044.314219* 0.0096 FIRE: 49 16:12:37 -177044.314219* 0.0095 FIRE: 50 16:12:37 -177044.314219* 0.0094 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1133.294741 Iterations: 115 Function evaluations: 272 Loops Limit Exceeded. Structure Unstable.