Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Co hcp Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_000 [1.484003033552075, 2.418639835623547] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[ 7.42001517 0. 0. ] [-3.71000758 6.42592163 0. ] [ 0. 0. 12.09319918]] Unrelaxed Cell Vector: [7.420015167760376, -3.710007583880188, 6.425921631746338, 0.0, 0.0, 12.093199178117736] Unrelaxed Cell Energy: -86001.15777511732 Energy of Unrelaxed Cell With Vacancy: -86001.15777511732 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:18 -85325.063239* 100.5982 FIRE: 1 13:31:18 -85397.427856* 52.9830 FIRE: 2 13:31:18 -85402.084410* 37.1997 FIRE: 3 13:31:18 -85385.819273* 47.1074 FIRE: 4 13:31:18 -85414.677023* 14.8869 FIRE: 5 13:31:18 -85406.042968* 29.8971 FIRE: 6 13:31:18 -85409.792649* 24.9471 FIRE: 7 13:31:18 -85414.735874* 16.0370 FIRE: 8 13:31:18 -85417.660023* 4.7538 FIRE: 9 13:31:18 -85416.775557* 9.3585 FIRE: 10 13:31:18 -85416.872988* 8.9671 FIRE: 11 13:31:18 -85417.051244* 8.2017 FIRE: 12 13:31:18 -85417.279874* 7.0990 FIRE: 13 13:31:18 -85417.520659* 6.2809 FIRE: 14 13:31:18 -85417.734526* 5.3813 FIRE: 15 13:31:18 -85417.889963* 4.2497 FIRE: 16 13:31:18 -85417.973243* 4.1923 FIRE: 17 13:31:18 -85417.987319* 3.4732 FIRE: 18 13:31:18 -85417.989226* 3.4602 FIRE: 19 13:31:18 -85417.992987* 3.4324 FIRE: 20 13:31:18 -85417.998492* 3.3862 FIRE: 21 13:31:18 -85418.005583* 3.3163 FIRE: 22 13:31:18 -85418.014049* 3.2157 FIRE: 23 13:31:18 -85418.023633* 3.0765 FIRE: 24 13:31:18 -85418.034038* 2.9158 FIRE: 25 13:31:18 -85418.046153* 2.7508 FIRE: 26 13:31:18 -85418.059814* 2.5511 FIRE: 27 13:31:18 -85418.074667* 2.3132 FIRE: 28 13:31:18 -85418.090107* 2.0649 FIRE: 29 13:31:19 -85418.105289* 2.0047 FIRE: 30 13:31:19 -85418.119227* 1.9249 FIRE: 31 13:31:19 -85418.131314* 1.8197 FIRE: 32 13:31:19 -85418.141884* 1.6847 FIRE: 33 13:31:19 -85418.152399* 1.5181 FIRE: 34 13:31:19 -85418.164623* 1.3458 FIRE: 35 13:31:19 -85418.179630* 1.3970 FIRE: 36 13:31:19 -85418.196921* 1.5987 FIRE: 37 13:31:19 -85418.213980* 1.6879 FIRE: 38 13:31:19 -85418.228001* 1.4579 FIRE: 39 13:31:19 -85418.236235* 1.0466 FIRE: 40 13:31:19 -85418.236668* 0.8433 FIRE: 41 13:31:19 -85418.237538* 0.8311 FIRE: 42 13:31:19 -85418.239171* 0.8069 FIRE: 43 13:31:19 -85418.241380* 0.7710 FIRE: 44 13:31:19 -85418.243936* 0.7239 FIRE: 45 13:31:19 -85418.246613* 0.7166 FIRE: 46 13:31:19 -85418.249247* 0.8077 FIRE: 47 13:31:19 -85418.251746* 0.8998 FIRE: 48 13:31:19 -85418.254342* 0.9848 FIRE: 49 13:31:19 -85418.257052* 1.0239 FIRE: 50 13:31:19 -85418.259872* 0.9476 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.516242 Iterations: 265 Function evaluations: 519 Current VFE: 74.51624247031577 Energy of Supercell: -86001.15777511732 Unrelaxed Cell Volume: 576.609009137877 Current Relaxed Cell Volume: 574.289868837992 Current Relaxation Volume: 2.319140299885021 Current Cell: [[ 7.41075992e+00 0.00000000e+00 0.00000000e+00] [-3.70538015e+00 6.41790649e+00 0.00000000e+00] [ 1.26250347e-04 5.61544862e-05 1.20746632e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:34 -85582.636902* 3.4996 FIRE: 1 13:31:34 -85548.799700* 50.4278 FIRE: 2 13:31:34 -85556.447600* 46.7601 FIRE: 3 13:31:34 -85555.749982* 45.9822 FIRE: 4 13:31:34 -85581.174994* 11.0882 FIRE: 5 13:31:34 -85567.618948* 34.7305 FIRE: 6 13:31:34 -85573.012844* 27.9958 FIRE: 7 13:31:34 -85579.725147* 15.8856 FIRE: 8 13:31:34 -85582.646583* 1.9210 FIRE: 9 13:31:34 -85582.648842* 1.9111 FIRE: 10 13:31:34 -85582.653279* 1.8914 FIRE: 11 13:31:34 -85582.659738* 1.8620 FIRE: 12 13:31:34 -85582.667998* 1.8229 FIRE: 13 13:31:34 -85582.677790* 1.7743 FIRE: 14 13:31:35 -85582.688810* 1.7164 FIRE: 15 13:31:35 -85582.700736* 1.6493 FIRE: 16 13:31:35 -85582.714593* 1.5641 FIRE: 17 13:31:35 -85582.730254* 1.4577 FIRE: 18 13:31:35 -85582.747328* 1.3266 FIRE: 19 13:31:35 -85582.765054* 1.2741 FIRE: 20 13:31:35 -85582.782207* 1.1978 FIRE: 21 13:31:35 -85582.797253* 1.0670 FIRE: 22 13:31:35 -85582.808542* 0.8752 FIRE: 23 13:31:35 -85582.815026* 0.7431 FIRE: 24 13:31:35 -85582.816923* 0.7193 FIRE: 25 13:31:35 -85582.817212* 0.7076 FIRE: 26 13:31:35 -85582.817769* 0.6847 FIRE: 27 13:31:35 -85582.818558* 0.6513 FIRE: 28 13:31:35 -85582.819529* 0.6090 FIRE: 29 13:31:35 -85582.820622* 0.5592 FIRE: 30 13:31:35 -85582.821777* 0.5039 FIRE: 31 13:31:35 -85582.822932* 0.4453 FIRE: 32 13:31:35 -85582.824144* 0.3792 FIRE: 33 13:31:35 -85582.825330* 0.3070 FIRE: 34 13:31:35 -85582.826383* 0.2305 FIRE: 35 13:31:35 -85582.827192* 0.1853 FIRE: 36 13:31:35 -85582.827689* 0.2097 FIRE: 37 13:31:35 -85582.827916* 0.2364 FIRE: 38 13:31:35 -85582.827942* 0.2332 FIRE: 39 13:31:35 -85582.827993* 0.2269 FIRE: 40 13:31:35 -85582.828067* 0.2176 FIRE: 41 13:31:35 -85582.828159* 0.2057 FIRE: 42 13:31:35 -85582.828263* 0.1914 FIRE: 43 13:31:35 -85582.828376* 0.1751 FIRE: 44 13:31:35 -85582.828493* 0.1575 FIRE: 45 13:31:35 -85582.828620* 0.1369 FIRE: 46 13:31:35 -85582.828754* 0.1194 FIRE: 47 13:31:36 -85582.828887* 0.1153 FIRE: 48 13:31:36 -85582.829013* 0.1114 FIRE: 49 13:31:36 -85582.829125* 0.1028 FIRE: 50 13:31:36 -85582.829227* 0.0907 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.322977 Iterations: 199 Function evaluations: 405 Current VFE: 74.32297695186571 Energy of Supercell: -86001.15777511732 Unrelaxed Cell Volume: 576.609009137877 Current Relaxed Cell Volume: 574.2889224930663 Current Relaxation Volume: 2.3200866448107718 Current Cell: [[ 7.41052594e+00 0.00000000e+00 0.00000000e+00] [-3.70526262e+00 6.41770438e+00 0.00000000e+00] [ 1.25705854e-04 5.71670438e-05 1.20754048e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:48 -85582.830167* 0.2147 FIRE: 1 13:31:48 -85582.724413* 3.1195 FIRE: 2 13:31:48 -85572.770578* 28.5571 FIRE: 3 13:31:48 -85535.446068* 60.1247 FIRE: 4 13:31:48 -85580.951168* 12.2621 FIRE: 5 13:31:48 -85555.439576* 45.3138 FIRE: 6 13:31:48 -85565.290741* 36.2536 FIRE: 7 13:31:48 -85577.506336* 20.1787 FIRE: 8 13:31:48 -85582.827551* 0.5711 FIRE: 9 13:31:48 -85582.827757* 0.5657 FIRE: 10 13:31:48 -85582.828141* 0.5549 FIRE: 11 13:31:48 -85582.828650* 0.5386 FIRE: 12 13:31:49 -85582.829219* 0.5169 FIRE: 13 13:31:49 -85582.829781* 0.4896 FIRE: 14 13:31:49 -85582.830288* 0.4567 FIRE: 15 13:31:49 -85582.830715* 0.4179 FIRE: 16 13:31:49 -85582.831103* 0.3691 FIRE: 17 13:31:49 -85582.831471* 0.3095 FIRE: 18 13:31:49 -85582.831856* 0.2599 FIRE: 19 13:31:49 -85582.832271* 0.2339 FIRE: 20 13:31:49 -85582.832653* 0.1767 FIRE: 21 13:31:49 -85582.832867* 0.1142 FIRE: 22 13:31:49 -85582.832821* 0.2312 FIRE: 23 13:31:49 -85582.832836* 0.2246 FIRE: 24 13:31:49 -85582.832864* 0.2116 FIRE: 25 13:31:49 -85582.832901* 0.1928 FIRE: 26 13:31:49 -85582.832945* 0.1688 FIRE: 27 13:31:49 -85582.832990* 0.1407 FIRE: 28 13:31:49 -85582.833033* 0.1097 FIRE: 29 13:31:49 -85582.833071* 0.0775 FIRE: 30 13:31:49 -85582.833106* 0.0582 FIRE: 31 13:31:49 -85582.833138* 0.0631 FIRE: 32 13:31:49 -85582.833164* 0.0625 FIRE: 33 13:31:49 -85582.833187* 0.0642 FIRE: 34 13:31:49 -85582.833201* 0.0743 FIRE: 35 13:31:49 -85582.833205* 0.0691 FIRE: 36 13:31:49 -85582.833206* 0.0678 FIRE: 37 13:31:49 -85582.833208* 0.0653 FIRE: 38 13:31:49 -85582.833210* 0.0616 FIRE: 39 13:31:50 -85582.833214* 0.0568 FIRE: 40 13:31:50 -85582.833217* 0.0510 FIRE: 41 13:31:50 -85582.833221* 0.0443 FIRE: 42 13:31:50 -85582.833226* 0.0372 FIRE: 43 13:31:50 -85582.833230* 0.0310 FIRE: 44 13:31:50 -85582.833235* 0.0296 FIRE: 45 13:31:50 -85582.833240* 0.0276 FIRE: 46 13:31:50 -85582.833244* 0.0250 FIRE: 47 13:31:50 -85582.833248* 0.0217 FIRE: 48 13:31:50 -85582.833250* 0.0178 FIRE: 49 13:31:50 -85582.833253* 0.0216 FIRE: 50 13:31:50 -85582.833255* 0.0243 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.319869 Iterations: 177 Function evaluations: 385 Current VFE: 74.31986907428654 Energy of Supercell: -86001.15777511732 Unrelaxed Cell Volume: 576.609009137877 Current Relaxed Cell Volume: 574.2890977598648 Current Relaxation Volume: 2.3199113780121934 Current Cell: [[ 7.41055877e+00 0.00000000e+00 0.00000000e+00] [-3.70527883e+00 6.41773293e+00 0.00000000e+00] [ 1.23624163e-04 5.89009137e-05 1.20753013e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:02 -85582.833275* 0.0474 FIRE: 1 13:32:02 -85582.829381* 0.7752 FIRE: 2 13:32:02 -85582.664646* 4.8519 FIRE: 3 13:32:02 -85582.102252* 8.0180 FIRE: 4 13:32:02 -85582.805037* 1.7671 FIRE: 5 13:32:02 -85582.394884* 6.1524 FIRE: 6 13:32:02 -85582.553539* 4.8197 FIRE: 7 13:32:02 -85582.750354* 2.7403 FIRE: 8 13:32:02 -85582.832170* 0.5411 FIRE: 9 13:32:02 -85582.832221* 0.5293 FIRE: 10 13:32:02 -85582.832318* 0.5056 FIRE: 11 13:32:02 -85582.832446* 0.4702 FIRE: 12 13:32:02 -85582.832592* 0.4233 FIRE: 13 13:32:02 -85582.832738* 0.3654 FIRE: 14 13:32:02 -85582.832869* 0.2975 FIRE: 15 13:32:02 -85582.832976* 0.2215 FIRE: 16 13:32:02 -85582.833062* 0.1502 FIRE: 17 13:32:02 -85582.833122* 0.1397 FIRE: 18 13:32:03 -85582.833156* 0.1293 FIRE: 19 13:32:03 -85582.833176* 0.1207 FIRE: 20 13:32:03 -85582.833180* 0.1180 FIRE: 21 13:32:03 -85582.833187* 0.1126 FIRE: 22 13:32:03 -85582.833197* 0.1047 FIRE: 23 13:32:03 -85582.833209* 0.0944 FIRE: 24 13:32:03 -85582.833221* 0.0821 FIRE: 25 13:32:03 -85582.833233* 0.0708 FIRE: 26 13:32:03 -85582.833243* 0.0610 FIRE: 27 13:32:03 -85582.833251* 0.0496 FIRE: 28 13:32:03 -85582.833257* 0.0373 FIRE: 29 13:32:03 -85582.833259* 0.0384 FIRE: 30 13:32:03 -85582.833259* 0.0381 FIRE: 31 13:32:03 -85582.833259* 0.0377 FIRE: 32 13:32:03 -85582.833260* 0.0371 FIRE: 33 13:32:03 -85582.833260* 0.0363 FIRE: 34 13:32:03 -85582.833261* 0.0353 FIRE: 35 13:32:03 -85582.833262* 0.0342 FIRE: 36 13:32:03 -85582.833263* 0.0328 FIRE: 37 13:32:03 -85582.833264* 0.0312 FIRE: 38 13:32:03 -85582.833265* 0.0311 FIRE: 39 13:32:03 -85582.833266* 0.0325 FIRE: 40 13:32:03 -85582.833268* 0.0340 FIRE: 41 13:32:03 -85582.833270* 0.0355 FIRE: 42 13:32:03 -85582.833271* 0.0369 FIRE: 43 13:32:03 -85582.833273* 0.0379 FIRE: 44 13:32:03 -85582.833275* 0.0382 FIRE: 45 13:32:03 -85582.833278* 0.0374 FIRE: 46 13:32:03 -85582.833281* 0.0353 FIRE: 47 13:32:03 -85582.833284* 0.0316 FIRE: 48 13:32:03 -85582.833287* 0.0262 FIRE: 49 13:32:03 -85582.833290* 0.0195 FIRE: 50 13:32:04 -85582.833293* 0.0169 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.319845 Iterations: 187 Function evaluations: 394 Current VFE: 74.31984494849166 Energy of Supercell: -86001.15777511732 Unrelaxed Cell Volume: 576.609009137877 Current Relaxed Cell Volume: 574.2890693241627 Current Relaxation Volume: 2.3199398137143135 Current Cell: [[ 7.41057636e+00 0.00000000e+00 0.00000000e+00] [-3.70528886e+00 6.41774844e+00 0.00000000e+00] [ 1.22264931e-04 6.03464566e-05 1.20752429e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:16 -85582.833299* 0.0120 FIRE: 1 13:32:16 -85582.833088* 0.1095 FIRE: 2 13:32:16 -85582.830580* 0.6414 FIRE: 3 13:32:16 -85582.827102* 0.9272 FIRE: 4 13:32:16 -85582.833094* 0.2288 FIRE: 5 13:32:16 -85582.829276* 0.6590 FIRE: 6 13:32:16 -85582.830803* 0.5127 FIRE: 7 13:32:16 -85582.832628* 0.2533 FIRE: 8 13:32:16 -85582.833291* 0.0608 FIRE: 9 13:32:16 -85582.833293* 0.0585 FIRE: 10 13:32:16 -85582.833295* 0.0542 FIRE: 11 13:32:16 -85582.833298* 0.0480 FIRE: 12 13:32:16 -85582.833301* 0.0401 FIRE: 13 13:32:16 -85582.833304* 0.0310 FIRE: 14 13:32:16 -85582.833305* 0.0211 FIRE: 15 13:32:16 -85582.833306* 0.0111 FIRE: 16 13:32:16 -85582.833306* 0.0141 FIRE: 17 13:32:16 -85582.833306* 0.0140 FIRE: 18 13:32:16 -85582.833306* 0.0137 FIRE: 19 13:32:16 -85582.833306* 0.0133 FIRE: 20 13:32:16 -85582.833306* 0.0127 FIRE: 21 13:32:16 -85582.833307* 0.0120 FIRE: 22 13:32:16 -85582.833307* 0.0112 FIRE: 23 13:32:16 -85582.833307* 0.0103 FIRE: 24 13:32:16 -85582.833307* 0.0092 FIRE: 25 13:32:16 -85582.833308* 0.0080 FIRE: 26 13:32:16 -85582.833308* 0.0077 FIRE: 27 13:32:16 -85582.833308* 0.0088 FIRE: 28 13:32:16 -85582.833308* 0.0097 FIRE: 29 13:32:17 -85582.833308* 0.0103 FIRE: 30 13:32:17 -85582.833309* 0.0102 FIRE: 31 13:32:17 -85582.833309* 0.0094 FIRE: 32 13:32:17 -85582.833309* 0.0077 FIRE: 33 13:32:17 -85582.833309* 0.0060 FIRE: 34 13:32:17 -85582.833310* 0.0035 FIRE: 35 13:32:17 -85582.833310* 0.0036 FIRE: 36 13:32:17 -85582.833310* 0.0035 FIRE: 37 13:32:17 -85582.833310* 0.0033 FIRE: 38 13:32:17 -85582.833310* 0.0031 FIRE: 39 13:32:17 -85582.833310* 0.0029 FIRE: 40 13:32:17 -85582.833310* 0.0026 FIRE: 41 13:32:17 -85582.833310* 0.0022 FIRE: 42 13:32:17 -85582.833310* 0.0020 FIRE: 43 13:32:17 -85582.833310* 0.0018 FIRE: 44 13:32:17 -85582.833310* 0.0018 FIRE: 45 13:32:17 -85582.833310* 0.0018 FIRE: 46 13:32:17 -85582.833310* 0.0017 FIRE: 47 13:32:17 -85582.833310* 0.0015 FIRE: 48 13:32:17 -85582.833310* 0.0012 FIRE: 49 13:32:17 -85582.833310* 0.0012 FIRE: 50 13:32:17 -85582.833310* 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: 74.319833 Iterations: 246 Function evaluations: 477 Current VFE: 74.31983314028184 Energy of Supercell: -86001.15777511732 Unrelaxed Cell Volume: 576.609009137877 Current Relaxed Cell Volume: 574.2890893614424 Current Relaxation Volume: 2.319919776434631 Current Cell: [[ 7.41058096e+00 0.00000000e+00 0.00000000e+00] [-3.70529199e+00 6.41775122e+00 0.00000000e+00] [ 5.16970202e-05 6.37230013e-05 1.20752306e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:31 -85582.833311* 0.0063 FIRE: 1 13:32:31 -85582.833273* 0.1043 FIRE: 2 13:32:31 -85582.830492* 0.7027 FIRE: 3 13:32:31 -85582.818752* 1.2756 FIRE: 4 13:32:31 -85582.832952* 0.2158 FIRE: 5 13:32:31 -85582.823635* 1.0173 FIRE: 6 13:32:31 -85582.827265* 0.8080 FIRE: 7 13:32:31 -85582.831644* 0.4297 FIRE: 8 13:32:31 -85582.833288* 0.0538 FIRE: 9 13:32:31 -85582.833290* 0.0514 FIRE: 10 13:32:31 -85582.833294* 0.0468 FIRE: 11 13:32:31 -85582.833299* 0.0401 FIRE: 12 13:32:31 -85582.833304* 0.0317 FIRE: 13 13:32:31 -85582.833308* 0.0221 FIRE: 14 13:32:32 -85582.833310* 0.0116 FIRE: 15 13:32:32 -85582.833310* 0.0161 FIRE: 16 13:32:32 -85582.833310* 0.0160 FIRE: 17 13:32:32 -85582.833310* 0.0157 FIRE: 18 13:32:32 -85582.833310* 0.0154 FIRE: 19 13:32:32 -85582.833310* 0.0150 FIRE: 20 13:32:32 -85582.833310* 0.0144 FIRE: 21 13:32:32 -85582.833310* 0.0138 FIRE: 22 13:32:32 -85582.833310* 0.0130 FIRE: 23 13:32:32 -85582.833310* 0.0121 FIRE: 24 13:32:32 -85582.833311* 0.0110 FIRE: 25 13:32:32 -85582.833311* 0.0097 FIRE: 26 13:32:32 -85582.833311* 0.0082 FIRE: 27 13:32:32 -85582.833311* 0.0065 FIRE: 28 13:32:32 -85582.833311* 0.0053 FIRE: 29 13:32:32 -85582.833311* 0.0055 FIRE: 30 13:32:32 -85582.833311* 0.0053 FIRE: 31 13:32:32 -85582.833311* 0.0048 FIRE: 32 13:32:32 -85582.833311* 0.0042 FIRE: 33 13:32:32 -85582.833311* 0.0032 FIRE: 34 13:32:32 -85582.833311* 0.0021 FIRE: 35 13:32:32 -85582.833311* 0.0026 FIRE: 36 13:32:32 -85582.833311* 0.0025 FIRE: 37 13:32:32 -85582.833311* 0.0024 FIRE: 38 13:32:32 -85582.833311* 0.0023 FIRE: 39 13:32:32 -85582.833311* 0.0021 FIRE: 40 13:32:32 -85582.833311* 0.0019 FIRE: 41 13:32:32 -85582.833311* 0.0016 FIRE: 42 13:32:32 -85582.833311* 0.0014 FIRE: 43 13:32:32 -85582.833311* 0.0012 FIRE: 44 13:32:32 -85582.833311* 0.0011 FIRE: 45 13:32:32 -85582.833311* 0.0010 FIRE: 46 13:32:32 -85582.833311* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.319832 Iterations: 267 Function evaluations: 512 Current VFE: 74.31983227530145 Energy of Supercell: -86001.15777511732 Unrelaxed Cell Volume: 576.609009137877 Current Relaxed Cell Volume: 574.2890884860124 Current Relaxation Volume: 2.3199206518646633 Current Cell: [[ 7.41058306e+00 0.00000000e+00 0.00000000e+00] [-3.70529237e+00 6.41775303e+00 0.00000000e+00] [ 2.54081335e-05 2.45291661e-05 1.20752237e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:47 -85582.833312* 0.0041 FIRE: 1 13:32:47 -85582.833304* 0.0630 FIRE: 2 13:32:47 -85582.833122* 0.2333 FIRE: 3 13:32:47 -85582.832595* 0.2997 FIRE: 4 13:32:47 -85582.833294* 0.0471 FIRE: 5 13:32:47 -85582.832835* 0.2329 FIRE: 6 13:32:47 -85582.833014* 0.1851 FIRE: 7 13:32:47 -85582.833230* 0.0992 FIRE: 8 13:32:47 -85582.833311* 0.0104 FIRE: 9 13:32:47 -85582.833311* 0.0100 FIRE: 10 13:32:47 -85582.833311* 0.0090 FIRE: 11 13:32:47 -85582.833311* 0.0077 FIRE: 12 13:32:47 -85582.833312* 0.0060 FIRE: 13 13:32:47 -85582.833312* 0.0041 FIRE: 14 13:32:47 -85582.833312* 0.0021 FIRE: 15 13:32:48 -85582.833312* 0.0038 FIRE: 16 13:32:48 -85582.833312* 0.0038 FIRE: 17 13:32:48 -85582.833312* 0.0037 FIRE: 18 13:32:48 -85582.833312* 0.0037 FIRE: 19 13:32:48 -85582.833312* 0.0036 FIRE: 20 13:32:48 -85582.833312* 0.0034 FIRE: 21 13:32:48 -85582.833312* 0.0033 FIRE: 22 13:32:48 -85582.833312* 0.0031 FIRE: 23 13:32:48 -85582.833312* 0.0029 FIRE: 24 13:32:48 -85582.833312* 0.0027 FIRE: 25 13:32:48 -85582.833312* 0.0024 FIRE: 26 13:32:48 -85582.833312* 0.0020 FIRE: 27 13:32:48 -85582.833312* 0.0017 FIRE: 28 13:32:48 -85582.833312* 0.0013 FIRE: 29 13:32:48 -85582.833312* 0.0011 FIRE: 30 13:32:48 -85582.833312* 0.0012 FIRE: 31 13:32:48 -85582.833312* 0.0011 FIRE: 32 13:32:48 -85582.833312* 0.0010 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.319832 Iterations: 161 Function evaluations: 349 Current VFE: 74.31983205516008 Energy of Supercell: -86001.15777511732 Unrelaxed Cell Volume: 576.609009137877 Current Relaxed Cell Volume: 574.2890941338896 Current Relaxation Volume: 2.3199150039873757 Current Cell: [[ 7.41058290e+00 0.00000000e+00 0.00000000e+00] [-3.70529163e+00 6.41775414e+00 0.00000000e+00] [ 2.57138120e-05 2.38606884e-05 1.20752220e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:58 -85582.833312* 0.0011 FIRE: 1 13:32:58 -85582.833304* 0.0262 FIRE: 2 13:32:58 -85582.832289* 0.3427 FIRE: 3 13:32:58 -85582.827560* 0.7960 FIRE: 4 13:32:58 -85582.833162* 0.1384 FIRE: 5 13:32:58 -85582.829480* 0.6691 FIRE: 6 13:32:58 -85582.830933* 0.5266 FIRE: 7 13:32:58 -85582.832671* 0.2626 FIRE: 8 13:32:58 -85582.833300* 0.0460 FIRE: 9 13:32:58 -85582.833301* 0.0439 FIRE: 10 13:32:58 -85582.833303* 0.0400 FIRE: 11 13:32:58 -85582.833306* 0.0343 FIRE: 12 13:32:58 -85582.833308* 0.0272 FIRE: 13 13:32:58 -85582.833310* 0.0190 FIRE: 14 13:32:58 -85582.833311* 0.0100 FIRE: 15 13:32:58 -85582.833311* 0.0081 FIRE: 16 13:32:58 -85582.833311* 0.0081 FIRE: 17 13:32:58 -85582.833311* 0.0079 FIRE: 18 13:32:58 -85582.833311* 0.0077 FIRE: 19 13:32:58 -85582.833312* 0.0074 FIRE: 20 13:32:58 -85582.833312* 0.0071 FIRE: 21 13:32:58 -85582.833312* 0.0067 FIRE: 22 13:32:58 -85582.833312* 0.0063 FIRE: 23 13:32:58 -85582.833312* 0.0057 FIRE: 24 13:32:58 -85582.833312* 0.0051 FIRE: 25 13:32:58 -85582.833312* 0.0043 FIRE: 26 13:32:58 -85582.833312* 0.0035 FIRE: 27 13:32:58 -85582.833312* 0.0039 FIRE: 28 13:32:58 -85582.833312* 0.0042 FIRE: 29 13:32:59 -85582.833312* 0.0043 FIRE: 30 13:32:59 -85582.833312* 0.0041 FIRE: 31 13:32:59 -85582.833312* 0.0036 FIRE: 32 13:32:59 -85582.833312* 0.0029 FIRE: 33 13:32:59 -85582.833312* 0.0021 FIRE: 34 13:32:59 -85582.833312* 0.0015 FIRE: 35 13:32:59 -85582.833312* 0.0026 FIRE: 36 13:32:59 -85582.833312* 0.0025 FIRE: 37 13:32:59 -85582.833312* 0.0024 FIRE: 38 13:32:59 -85582.833312* 0.0023 FIRE: 39 13:32:59 -85582.833312* 0.0021 FIRE: 40 13:32:59 -85582.833312* 0.0020 FIRE: 41 13:32:59 -85582.833312* 0.0017 FIRE: 42 13:32:59 -85582.833312* 0.0015 FIRE: 43 13:32:59 -85582.833312* 0.0012 FIRE: 44 13:32:59 -85582.833312* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.319832 Iterations: 183 Function evaluations: 385 Current VFE: 74.31983201726689 Energy of Supercell: -86001.15777511732 Unrelaxed Cell Volume: 576.609009137877 Current Relaxed Cell Volume: 574.2890881514612 Current Relaxation Volume: 2.3199209864158092 Current Cell: [[ 7.41058411e+00 0.00000000e+00 0.00000000e+00] [-3.70529210e+00 6.41775416e+00 0.00000000e+00] [ 2.48560643e-05 2.42675356e-05 1.20752199e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:10 -85582.833312* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.319832 Iterations: 215 Function evaluations: 423 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:21 -85582.833312* 0.0014 FIRE: 1 13:33:21 -85582.833309* 0.0234 FIRE: 2 13:33:21 -85582.833078* 0.1614 FIRE: 3 13:33:21 -85582.832093* 0.3748 FIRE: 4 13:33:21 -85582.833283* 0.0518 FIRE: 5 13:33:21 -85582.832496* 0.3030 FIRE: 6 13:33:21 -85582.832802* 0.2406 FIRE: 7 13:33:21 -85582.833171* 0.1284 FIRE: 8 13:33:21 -85582.833310* 0.0134 FIRE: 9 13:33:21 -85582.833310* 0.0127 FIRE: 10 13:33:21 -85582.833311* 0.0114 FIRE: 11 13:33:21 -85582.833311* 0.0096 FIRE: 12 13:33:21 -85582.833312* 0.0073 FIRE: 13 13:33:21 -85582.833312* 0.0046 FIRE: 14 13:33:21 -85582.833312* 0.0018 FIRE: 15 13:33:22 -85582.833312* 0.0039 FIRE: 16 13:33:22 -85582.833312* 0.0039 FIRE: 17 13:33:22 -85582.833312* 0.0038 FIRE: 18 13:33:22 -85582.833312* 0.0037 FIRE: 19 13:33:22 -85582.833312* 0.0036 FIRE: 20 13:33:22 -85582.833312* 0.0034 Optimization terminated successfully. Current function value: 74.319832 Iterations: 228 Function evaluations: 492 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 74.31983204599237 Vacancy Formation Energy (unrelaxed): 332.0899047005805 Unrelaxed Cell Volume: 576.609009137877 Relaxed Cell Volume: 574.2890881514612 Relaxation Volume: 2.3199209864158092 Relaxed Cell Vector: [7.410583057876893, -3.7052922119324254, 6.417753987142239, 2.5358785420514227e-05, 2.4130555194369124e-05, 12.075221956338] Unrelaxed Cell Vector: [7.420015167760376, -3.710007583880188, 6.425921631746338, 0.0, 0.0, 12.093199178117736] Relaxed Cell: [[ 7.41058306e+00 0.00000000e+00 0.00000000e+00] [-3.70529221e+00 6.41775399e+00 0.00000000e+00] [ 2.53587854e-05 2.41305552e-05 1.20752220e+01]] Unrelaxed Cell: [[ 7.42001517 0. 0. ] [-3.71000758 6.42592163 0. ] [ 0. 0. 12.09319918]] Supercell Size: 6 Unrelaxed Cell: [[ 8.9040182 0. 0. ] [-4.4520091 7.71110596 0. ] [ 0. 0. 14.51183901]] Unrelaxed Cell Vector: [8.90401820131245, -4.452009100656225, 7.7111059580956045, 0.0, 0.0, 14.511839013741282] Unrelaxed Cell Energy: -148610.00063542183 Energy of Unrelaxed Cell With Vacancy: -148610.00063542183 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:35 -147997.139800* 91.7893 FIRE: 1 13:33:35 -148067.770738* 55.9231 FIRE: 2 13:33:35 -148059.835014* 39.5152 FIRE: 3 13:33:35 -148068.801010* 34.4222 FIRE: 4 13:33:35 -148091.416621* 10.0010 FIRE: 5 13:33:35 -148078.448684* 28.0574 FIRE: 6 13:33:35 -148084.099414* 22.4064 FIRE: 7 13:33:35 -148090.816104* 13.0592 FIRE: 8 13:33:35 -148093.281787* 5.5813 FIRE: 9 13:33:35 -148093.299735* 5.5469 FIRE: 10 13:33:35 -148093.334037* 5.4787 FIRE: 11 13:33:35 -148093.381655* 5.3786 FIRE: 12 13:33:35 -148093.438400* 5.2509 FIRE: 13 13:33:35 -148093.499699* 5.1258 FIRE: 14 13:33:35 -148093.561478* 4.9549 FIRE: 15 13:33:35 -148093.621462* 4.7533 FIRE: 16 13:33:36 -148093.686768* 4.4958 FIRE: 17 13:33:36 -148093.760839* 4.1734 FIRE: 18 13:33:36 -148093.848767* 3.9811 FIRE: 19 13:33:36 -148093.951432* 3.8518 FIRE: 20 13:33:36 -148094.058805* 2.8628 FIRE: 21 13:33:36 -148094.157853* 2.1948 FIRE: 22 13:33:36 -148094.235715* 1.7485 FIRE: 23 13:33:36 -148094.293546* 2.2237 FIRE: 24 13:33:36 -148094.329873* 2.7801 FIRE: 25 13:33:36 -148094.322937* 2.3495 FIRE: 26 13:33:36 -148094.325736* 2.3650 FIRE: 27 13:33:36 -148094.331129* 2.3698 FIRE: 28 13:33:36 -148094.338696* 2.3115 FIRE: 29 13:33:36 -148094.347778* 2.1154 FIRE: 30 13:33:36 -148094.357468* 1.7153 FIRE: 31 13:33:36 -148094.366999* 1.3592 FIRE: 32 13:33:36 -148094.376172* 1.5071 FIRE: 33 13:33:36 -148094.386025* 1.8254 FIRE: 34 13:33:36 -148094.396844* 1.9863 FIRE: 35 13:33:36 -148094.407981* 1.6807 FIRE: 36 13:33:36 -148094.416106* 0.9170 FIRE: 37 13:33:36 -148094.419059* 0.8493 FIRE: 38 13:33:36 -148094.419401* 0.8159 FIRE: 39 13:33:36 -148094.420044* 0.7501 FIRE: 40 13:33:36 -148094.420915* 0.6546 FIRE: 41 13:33:36 -148094.421920* 0.5331 FIRE: 42 13:33:36 -148094.422963* 0.4332 FIRE: 43 13:33:36 -148094.423968* 0.3895 FIRE: 44 13:33:36 -148094.424887* 0.3337 FIRE: 45 13:33:36 -148094.425780* 0.3301 FIRE: 46 13:33:37 -148094.426616* 0.3262 FIRE: 47 13:33:37 -148094.427357* 0.3351 FIRE: 48 13:33:37 -148094.427941* 0.3842 FIRE: 49 13:33:37 -148094.428326* 0.3592 FIRE: 50 13:33:37 -148094.428563* 0.3025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.588092 Iterations: 224 Function evaluations: 459 Current VFE: 74.58809210523032 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0615377522212 Current Relaxation Volume: 2.318830038029432 Current Cell: [[ 8.89765306e+00 0.00000000e+00 0.00000000e+00] [-4.44882668e+00 7.70559441e+00 0.00000000e+00] [ 6.80169893e-05 9.20112326e-05 1.44987866e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:52 -148191.407912* 2.4282 FIRE: 1 13:33:52 -148168.636294* 29.1162 FIRE: 2 13:33:52 -148147.315962* 49.0766 FIRE: 3 13:33:52 -148171.818686* 32.5105 FIRE: 4 13:33:52 -148190.374944* 5.6489 FIRE: 5 13:33:52 -148177.226945* 27.9883 FIRE: 6 13:33:52 -148182.863599* 21.8053 FIRE: 7 13:33:52 -148189.340550* 10.9576 FIRE: 8 13:33:52 -148191.166868* 4.8822 FIRE: 9 13:33:52 -148191.193027* 4.7072 FIRE: 10 13:33:52 -148191.240323* 4.3518 FIRE: 11 13:33:52 -148191.299857* 3.8139 FIRE: 12 13:33:52 -148191.360847* 3.1624 FIRE: 13 13:33:52 -148191.413281* 2.5129 FIRE: 14 13:33:53 -148191.450776* 2.2971 FIRE: 15 13:33:53 -148191.472934* 2.0609 FIRE: 16 13:33:53 -148191.486542* 1.8310 FIRE: 17 13:33:53 -148191.499689* 2.0171 FIRE: 18 13:33:53 -148191.521783* 2.0700 FIRE: 19 13:33:53 -148191.557328* 1.8060 FIRE: 20 13:33:53 -148191.599709* 1.1863 FIRE: 21 13:33:53 -148191.630189* 0.8071 FIRE: 22 13:33:53 -148191.631029* 1.2742 FIRE: 23 13:33:53 -148191.632542* 1.2811 FIRE: 24 13:33:53 -148191.635332* 1.2982 FIRE: 25 13:33:53 -148191.638977* 1.3297 FIRE: 26 13:33:53 -148191.642966* 1.3737 FIRE: 27 13:33:53 -148191.646821* 1.4247 FIRE: 28 13:33:53 -148191.650218* 1.4687 FIRE: 29 13:33:53 -148191.653082* 1.4812 FIRE: 30 13:33:53 -148191.655835* 1.4188 FIRE: 31 13:33:53 -148191.658759* 1.2100 FIRE: 32 13:33:53 -148191.662240* 0.9682 FIRE: 33 13:33:53 -148191.666476* 0.6800 FIRE: 34 13:33:53 -148191.670966* 0.6406 FIRE: 35 13:33:53 -148191.674620* 0.5505 FIRE: 36 13:33:53 -148191.676371* 0.6910 FIRE: 37 13:33:53 -148191.676935* 0.8907 FIRE: 38 13:33:53 -148191.677263* 0.8715 FIRE: 39 13:33:53 -148191.677864* 0.8335 FIRE: 40 13:33:53 -148191.678642* 0.7776 FIRE: 41 13:33:53 -148191.679484* 0.7049 FIRE: 42 13:33:53 -148191.680282* 0.6166 FIRE: 43 13:33:54 -148191.680970* 0.5271 FIRE: 44 13:33:54 -148191.681537* 0.5390 FIRE: 45 13:33:54 -148191.682076* 0.5529 FIRE: 46 13:33:54 -148191.682661* 0.5443 FIRE: 47 13:33:54 -148191.683373* 0.5048 FIRE: 48 13:33:54 -148191.684216* 0.4268 FIRE: 49 13:33:54 -148191.685066* 0.3260 FIRE: 50 13:33:54 -148191.685743* 0.4586 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.310233 Iterations: 319 Function evaluations: 585 Current VFE: 74.3102333615243 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0609500519735 Current Relaxation Volume: 2.3194177382771386 Current Cell: [[ 8.89767907e+00 0.00000000e+00 0.00000000e+00] [-4.44882926e+00 7.70562039e+00 0.00000000e+00] [ 2.88070916e-04 2.30008568e-04 1.44986867e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:13 -148191.685771* 0.4931 FIRE: 1 13:34:13 -148191.493883* 5.5519 FIRE: 2 13:34:13 -148176.538982* 30.2369 FIRE: 3 13:34:13 -148143.866464* 51.1824 FIRE: 4 13:34:13 -148191.208264* 5.3197 FIRE: 5 13:34:13 -148153.232218* 45.6145 FIRE: 6 13:34:14 -148168.585550* 35.3923 FIRE: 7 13:34:14 -148186.267680* 18.0815 FIRE: 8 13:34:14 -148191.187105* 5.3927 FIRE: 9 13:34:14 -148191.241632* 5.1000 FIRE: 10 13:34:14 -148191.338577* 4.5236 FIRE: 11 13:34:14 -148191.456427* 3.7543 FIRE: 12 13:34:14 -148191.568918* 2.7599 FIRE: 13 13:34:14 -148191.650615* 1.5275 FIRE: 14 13:34:14 -148191.682926* 1.0444 FIRE: 15 13:34:14 -148191.663331* 2.1114 FIRE: 16 13:34:14 -148191.663994* 2.0888 FIRE: 17 13:34:14 -148191.665281* 2.0435 FIRE: 18 13:34:14 -148191.667120* 1.9754 FIRE: 19 13:34:14 -148191.669405* 1.8846 FIRE: 20 13:34:14 -148191.672005* 1.7710 FIRE: 21 13:34:14 -148191.674772* 1.6347 FIRE: 22 13:34:14 -148191.677549* 1.4798 FIRE: 23 13:34:14 -148191.680442* 1.3032 FIRE: 24 13:34:14 -148191.683194* 1.0959 FIRE: 25 13:34:14 -148191.685443* 0.8537 FIRE: 26 13:34:14 -148191.686752* 0.5768 FIRE: 27 13:34:14 -148191.686779* 0.3233 FIRE: 28 13:34:14 -148191.686793* 0.3220 FIRE: 29 13:34:14 -148191.686819* 0.3193 FIRE: 30 13:34:14 -148191.686858* 0.3153 FIRE: 31 13:34:14 -148191.686908* 0.3101 FIRE: 32 13:34:14 -148191.686969* 0.3037 FIRE: 33 13:34:14 -148191.687038* 0.2963 FIRE: 34 13:34:14 -148191.687114* 0.2947 FIRE: 35 13:34:15 -148191.687205* 0.2995 FIRE: 36 13:34:15 -148191.687311* 0.3050 FIRE: 37 13:34:15 -148191.687430* 0.3110 FIRE: 38 13:34:15 -148191.687560* 0.3169 FIRE: 39 13:34:15 -148191.687699* 0.3220 FIRE: 40 13:34:15 -148191.687840* 0.3249 FIRE: 41 13:34:15 -148191.687982* 0.3234 FIRE: 42 13:34:15 -148191.688124* 0.3235 FIRE: 43 13:34:15 -148191.688272* 0.3350 FIRE: 44 13:34:15 -148191.688436* 0.3484 FIRE: 45 13:34:15 -148191.688623* 0.3618 FIRE: 46 13:34:15 -148191.688833* 0.3711 FIRE: 47 13:34:15 -148191.689049* 0.3726 FIRE: 48 13:34:15 -148191.689238* 0.3526 FIRE: 49 13:34:15 -148191.689377* 0.3100 FIRE: 50 13:34:15 -148191.689491* 0.2435 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.306076 Iterations: 178 Function evaluations: 382 Current VFE: 74.30607605495607 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0612497005473 Current Relaxation Volume: 2.319118089703352 Current Cell: [[ 8.89783748e+00 0.00000000e+00 0.00000000e+00] [-4.44889511e+00 7.70576224e+00 0.00000000e+00] [ 2.88899083e-04 2.35754217e-04 1.44981661e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:28 -148191.689928* 0.3154 FIRE: 1 13:34:28 -148191.310331* 5.6682 FIRE: 2 13:34:28 -148137.967077* 57.1259 FIRE: 3 13:34:28 -148179.528138* 28.2438 FIRE: 4 13:34:28 -148191.516649* 5.1816 FIRE: 5 13:34:28 -148182.184167* 23.3138 FIRE: 6 13:34:28 -148185.998494* 18.1831 FIRE: 7 13:34:28 -148190.359428* 9.0748 FIRE: 8 13:34:28 -148191.559601* 3.2324 FIRE: 9 13:34:28 -148191.573384* 3.0642 FIRE: 10 13:34:28 -148191.597844* 2.7331 FIRE: 11 13:34:28 -148191.627474* 2.2501 FIRE: 12 13:34:28 -148191.655607* 1.6331 FIRE: 13 13:34:28 -148191.675928* 0.9095 FIRE: 14 13:34:28 -148191.683991* 0.5317 FIRE: 15 13:34:28 -148191.679643* 1.0133 FIRE: 16 13:34:28 -148191.679809* 1.0055 FIRE: 17 13:34:28 -148191.680133* 0.9898 FIRE: 18 13:34:28 -148191.680597* 0.9667 FIRE: 19 13:34:28 -148191.681177* 0.9363 FIRE: 20 13:34:28 -148191.681842* 0.8990 FIRE: 21 13:34:28 -148191.682560* 0.8554 FIRE: 22 13:34:28 -148191.683293* 0.8060 FIRE: 23 13:34:29 -148191.684077* 0.7454 FIRE: 24 13:34:29 -148191.684858* 0.6726 FIRE: 25 13:34:29 -148191.685558* 0.5868 FIRE: 26 13:34:29 -148191.686087* 0.4889 FIRE: 27 13:34:29 -148191.686375* 0.5646 FIRE: 28 13:34:29 -148191.686438* 0.6484 FIRE: 29 13:34:29 -148191.686453* 0.6474 FIRE: 30 13:34:29 -148191.686483* 0.6454 FIRE: 31 13:34:29 -148191.686527* 0.6424 FIRE: 32 13:34:29 -148191.686584* 0.6384 FIRE: 33 13:34:29 -148191.686652* 0.6334 FIRE: 34 13:34:29 -148191.686730* 0.6274 FIRE: 35 13:34:29 -148191.686816* 0.6204 FIRE: 36 13:34:29 -148191.686917* 0.6114 FIRE: 37 13:34:29 -148191.687035* 0.6001 FIRE: 38 13:34:29 -148191.687169* 0.5858 FIRE: 39 13:34:29 -148191.687317* 0.5677 FIRE: 40 13:34:29 -148191.687477* 0.5450 FIRE: 41 13:34:29 -148191.687649* 0.5163 FIRE: 42 13:34:29 -148191.687835* 0.4801 FIRE: 43 13:34:29 -148191.688042* 0.4343 FIRE: 44 13:34:29 -148191.688282* 0.3760 FIRE: 45 13:34:29 -148191.688566* 0.3836 FIRE: 46 13:34:29 -148191.688895* 0.4055 FIRE: 47 13:34:29 -148191.689252* 0.4245 FIRE: 48 13:34:29 -148191.689595* 0.4266 FIRE: 49 13:34:29 -148191.689880* 0.3819 FIRE: 50 13:34:29 -148191.690096* 0.2437 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.305874 Iterations: 261 Function evaluations: 506 Current VFE: 74.30587365213432 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0613293177292 Current Relaxation Volume: 2.319038472521356 Current Cell: [[ 8.89787374e+00 0.00000000e+00 0.00000000e+00] [-4.44889186e+00 7.70580529e+00 0.00000000e+00] [ 1.68737723e-04 3.17498493e-04 1.44980272e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:46 -148191.690131* 0.2599 FIRE: 1 13:34:46 -148191.559370* 3.4281 FIRE: 2 13:34:46 -148171.563768* 34.4678 FIRE: 3 13:34:46 -148152.023319* 48.8351 FIRE: 4 13:34:46 -148191.324411* 6.5427 FIRE: 5 13:34:46 -148159.681254* 41.5261 FIRE: 6 13:34:46 -148172.476755* 32.1757 FIRE: 7 13:34:46 -148187.202604* 16.6936 FIRE: 8 13:34:47 -148191.268763* 4.9655 FIRE: 9 13:34:47 -148191.315607* 4.6671 FIRE: 10 13:34:47 -148191.398732* 4.1141 FIRE: 11 13:34:47 -148191.499277* 3.3855 FIRE: 12 13:34:47 -148191.594237* 2.4522 FIRE: 13 13:34:47 -148191.661767* 1.3365 FIRE: 14 13:34:47 -148191.686638* 0.5769 FIRE: 15 13:34:47 -148191.668920* 1.6689 FIRE: 16 13:34:47 -148191.669497* 1.6492 FIRE: 17 13:34:47 -148191.670619* 1.6101 FIRE: 18 13:34:47 -148191.672222* 1.5519 FIRE: 19 13:34:47 -148191.674215* 1.4752 FIRE: 20 13:34:47 -148191.676486* 1.3809 FIRE: 21 13:34:47 -148191.678907* 1.2698 FIRE: 22 13:34:47 -148191.681343* 1.1431 FIRE: 23 13:34:47 -148191.683890* 0.9867 FIRE: 24 13:34:47 -148191.686326* 0.8028 FIRE: 25 13:34:47 -148191.688335* 0.6779 FIRE: 26 13:34:47 -148191.689532* 0.5306 FIRE: 27 13:34:47 -148191.689603* 0.3672 FIRE: 28 13:34:47 -148191.689615* 0.3682 FIRE: 29 13:34:47 -148191.689638* 0.3703 FIRE: 30 13:34:47 -148191.689673* 0.3733 FIRE: 31 13:34:47 -148191.689718* 0.3773 FIRE: 32 13:34:47 -148191.689773* 0.3822 FIRE: 33 13:34:47 -148191.689835* 0.3879 FIRE: 34 13:34:47 -148191.689905* 0.3943 FIRE: 35 13:34:47 -148191.689988* 0.4021 FIRE: 36 13:34:47 -148191.690086* 0.4114 FIRE: 37 13:34:48 -148191.690199* 0.4222 FIRE: 38 13:34:48 -148191.690324* 0.4342 FIRE: 39 13:34:48 -148191.690461* 0.4469 FIRE: 40 13:34:48 -148191.690608* 0.4591 FIRE: 41 13:34:48 -148191.690762* 0.4687 FIRE: 42 13:34:48 -148191.690925* 0.4725 FIRE: 43 13:34:48 -148191.691101* 0.4658 FIRE: 44 13:34:48 -148191.691298* 0.4424 FIRE: 45 13:34:48 -148191.691519* 0.3949 FIRE: 46 13:34:48 -148191.691758* 0.3126 FIRE: 47 13:34:48 -148191.691989* 0.1834 FIRE: 48 13:34:48 -148191.692167* 0.1020 FIRE: 49 13:34:48 -148191.692264* 0.1711 FIRE: 50 13:34:48 -148191.692309* 0.2854 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.303406 Iterations: 275 Function evaluations: 532 Current VFE: 74.30340553220594 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0613851289976 Current Relaxation Volume: 2.318982661253017 Current Cell: [[ 8.89799128e+00 0.00000000e+00 0.00000000e+00] [-4.44894967e+00 7.70590701e+00 0.00000000e+00] [ 2.55729215e-04 2.00521627e-04 1.44976451e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:06 -148191.692599* 0.3694 FIRE: 1 13:35:06 -148191.346813* 6.1657 FIRE: 2 13:35:06 -148140.631329* 57.0774 FIRE: 3 13:35:06 -148178.140330* 27.3962 FIRE: 4 13:35:06 -148191.485151* 3.7598 FIRE: 5 13:35:06 -148181.144094* 24.8187 FIRE: 6 13:35:06 -148185.377885* 19.3974 FIRE: 7 13:35:06 -148190.215269* 9.7707 FIRE: 8 13:35:06 -148191.544788* 3.1583 FIRE: 9 13:35:06 -148191.559630* 2.9813 FIRE: 10 13:35:06 -148191.586024* 2.6408 FIRE: 11 13:35:06 -148191.618158* 2.1620 FIRE: 12 13:35:06 -148191.649030* 1.5788 FIRE: 13 13:35:06 -148191.671999* 0.9960 FIRE: 14 13:35:06 -148191.682226* 0.5760 FIRE: 15 13:35:06 -148191.678774* 1.0975 FIRE: 16 13:35:06 -148191.678935* 1.0895 FIRE: 17 13:35:06 -148191.679248* 1.0734 FIRE: 18 13:35:06 -148191.679698* 1.0495 FIRE: 19 13:35:06 -148191.680263* 1.0181 FIRE: 20 13:35:06 -148191.680917* 0.9796 FIRE: 21 13:35:06 -148191.681628* 0.9346 FIRE: 22 13:35:06 -148191.682365* 0.8835 FIRE: 23 13:35:06 -148191.683170* 0.8209 FIRE: 24 13:35:06 -148191.684000* 0.7456 FIRE: 25 13:35:06 -148191.684793* 0.6569 FIRE: 26 13:35:06 -148191.685477* 0.5556 FIRE: 27 13:35:07 -148191.685997* 0.4653 FIRE: 28 13:35:07 -148191.686359* 0.5388 FIRE: 29 13:35:07 -148191.686662* 0.5932 FIRE: 30 13:35:07 -148191.687062* 0.6151 FIRE: 31 13:35:07 -148191.687714* 0.5888 FIRE: 32 13:35:07 -148191.688676* 0.4957 FIRE: 33 13:35:07 -148191.689816* 0.3167 FIRE: 34 13:35:07 -148191.690759* 0.1599 FIRE: 35 13:35:07 -148191.691108* 0.2649 FIRE: 36 13:35:07 -148191.691131* 0.2588 FIRE: 37 13:35:07 -148191.691175* 0.2468 FIRE: 38 13:35:07 -148191.691235* 0.2293 FIRE: 39 13:35:07 -148191.691308* 0.2107 FIRE: 40 13:35:07 -148191.691387* 0.1970 FIRE: 41 13:35:07 -148191.691470* 0.1819 FIRE: 42 13:35:07 -148191.691552* 0.1661 FIRE: 43 13:35:07 -148191.691641* 0.1491 FIRE: 44 13:35:07 -148191.691739* 0.1317 FIRE: 45 13:35:07 -148191.691850* 0.1157 FIRE: 46 13:35:07 -148191.691979* 0.1071 FIRE: 47 13:35:07 -148191.692130* 0.1035 FIRE: 48 13:35:07 -148191.692299* 0.1130 FIRE: 49 13:35:07 -148191.692472* 0.1268 FIRE: 50 13:35:07 -148191.692635* 0.1368 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.303353 Iterations: 340 Function evaluations: 633 Current VFE: 74.30335271675722 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0614977805778 Current Relaxation Volume: 2.3188700096727644 Current Cell: [[ 8.89800658e+00 0.00000000e+00 0.00000000e+00] [-4.44895146e+00 7.70592525e+00 0.00000000e+00] [ 6.15768172e-05 4.41508756e-05 1.44975875e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:28 -148191.692652* 0.1395 FIRE: 1 13:35:28 -148191.652914* 2.4876 FIRE: 2 13:35:28 -148186.253327* 18.7561 FIRE: 3 13:35:28 -148154.898832* 44.4820 FIRE: 4 13:35:28 -148191.350832* 5.0784 FIRE: 5 13:35:28 -148162.290111* 40.1656 FIRE: 6 13:35:28 -148174.093227* 31.1548 FIRE: 7 13:35:29 -148187.614717* 15.1746 FIRE: 8 13:35:29 -148191.311626* 4.9245 FIRE: 9 13:35:29 -148191.353781* 4.6302 FIRE: 10 13:35:29 -148191.428328* 4.0477 FIRE: 11 13:35:29 -148191.518112* 3.1913 FIRE: 12 13:35:29 -148191.602706* 2.2026 FIRE: 13 13:35:29 -148191.663278* 1.3087 FIRE: 14 13:35:29 -148191.686760* 0.5360 FIRE: 15 13:35:29 -148191.671484* 1.2785 FIRE: 16 13:35:29 -148191.671952* 1.2648 FIRE: 17 13:35:29 -148191.672863* 1.2377 FIRE: 18 13:35:29 -148191.674167* 1.1974 FIRE: 19 13:35:29 -148191.675793* 1.1443 FIRE: 20 13:35:29 -148191.677654* 1.0789 FIRE: 21 13:35:29 -148191.679649* 1.0019 FIRE: 22 13:35:29 -148191.681671* 0.9141 FIRE: 23 13:35:29 -148191.683806* 0.8057 FIRE: 24 13:35:29 -148191.685885* 0.6740 FIRE: 25 13:35:29 -148191.687658* 0.5167 FIRE: 26 13:35:29 -148191.688817* 0.4463 FIRE: 27 13:35:29 -148191.689102* 0.5844 FIRE: 28 13:35:29 -148191.689113* 0.5833 FIRE: 29 13:35:29 -148191.689134* 0.5811 FIRE: 30 13:35:29 -148191.689166* 0.5778 FIRE: 31 13:35:29 -148191.689208* 0.5733 FIRE: 32 13:35:29 -148191.689259* 0.5678 FIRE: 33 13:35:29 -148191.689319* 0.5612 FIRE: 34 13:35:29 -148191.689388* 0.5534 FIRE: 35 13:35:29 -148191.689472* 0.5445 FIRE: 36 13:35:30 -148191.689574* 0.5355 FIRE: 37 13:35:30 -148191.689697* 0.5254 FIRE: 38 13:35:30 -148191.689842* 0.5128 FIRE: 39 13:35:30 -148191.690011* 0.4968 FIRE: 40 13:35:30 -148191.690207* 0.4767 FIRE: 41 13:35:30 -148191.690431* 0.4515 FIRE: 42 13:35:30 -148191.690686* 0.4196 FIRE: 43 13:35:30 -148191.690974* 0.3793 FIRE: 44 13:35:30 -148191.691295* 0.3281 FIRE: 45 13:35:30 -148191.691644* 0.2750 FIRE: 46 13:35:30 -148191.692001* 0.2638 FIRE: 47 13:35:30 -148191.692326* 0.2360 FIRE: 48 13:35:30 -148191.692564* 0.1885 FIRE: 49 13:35:30 -148191.692687* 0.1646 FIRE: 50 13:35:30 -148191.692724* 0.2123 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.303274 Iterations: 173 Function evaluations: 377 Current VFE: 74.3032742163632 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0615030648446 Current Relaxation Volume: 2.3188647254060015 Current Cell: [[ 8.89802110e+00 0.00000000e+00 0.00000000e+00] [-4.44895095e+00 7.70594198e+00 0.00000000e+00] [ 6.10724561e-05 4.51266127e-05 1.44975324e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:43 -148191.692730* 0.2229 FIRE: 1 13:35:43 -148191.559184* 2.9749 FIRE: 2 13:35:43 -148174.497397* 31.2130 FIRE: 3 13:35:43 -148147.586948* 50.5019 FIRE: 4 13:35:43 -148191.278513* 6.1324 FIRE: 5 13:35:43 -148156.117185* 43.7626 FIRE: 6 13:35:43 -148170.342956* 33.8821 FIRE: 7 13:35:43 -148186.702651* 17.4388 FIRE: 8 13:35:43 -148191.221781* 5.1687 FIRE: 9 13:35:43 -148191.273540* 4.8485 FIRE: 10 13:35:43 -148191.365428* 4.2614 FIRE: 11 13:35:43 -148191.476758* 3.4677 FIRE: 12 13:35:43 -148191.582206* 2.5012 FIRE: 13 13:35:43 -148191.657581* 1.6192 FIRE: 14 13:35:43 -148191.686008* 0.6141 FIRE: 15 13:35:43 -148191.666633* 1.6953 FIRE: 16 13:35:43 -148191.667262* 1.6745 FIRE: 17 13:35:43 -148191.668485* 1.6330 FIRE: 18 13:35:43 -148191.670233* 1.5713 FIRE: 19 13:35:43 -148191.672407* 1.4900 FIRE: 20 13:35:43 -148191.674885* 1.3899 FIRE: 21 13:35:43 -148191.677528* 1.2722 FIRE: 22 13:35:43 -148191.680186* 1.1380 FIRE: 23 13:35:43 -148191.682965* 0.9763 FIRE: 24 13:35:43 -148191.685625* 0.7861 FIRE: 25 13:35:43 -148191.687817* 0.5604 FIRE: 26 13:35:43 -148191.689122* 0.4086 FIRE: 27 13:35:43 -148191.689209* 0.5567 FIRE: 28 13:35:43 -148191.689222* 0.5551 FIRE: 29 13:35:43 -148191.689248* 0.5518 FIRE: 30 13:35:44 -148191.689287* 0.5470 FIRE: 31 13:35:44 -148191.689338* 0.5405 FIRE: 32 13:35:44 -148191.689399* 0.5326 FIRE: 33 13:35:44 -148191.689470* 0.5232 FIRE: 34 13:35:44 -148191.689548* 0.5124 FIRE: 35 13:35:44 -148191.689643* 0.4990 FIRE: 36 13:35:44 -148191.689754* 0.4825 FIRE: 37 13:35:44 -148191.689883* 0.4625 FIRE: 38 13:35:44 -148191.690028* 0.4386 FIRE: 39 13:35:44 -148191.690189* 0.4107 FIRE: 40 13:35:44 -148191.690362* 0.3788 FIRE: 41 13:35:44 -148191.690550* 0.3435 FIRE: 42 13:35:44 -148191.690753* 0.3061 FIRE: 43 13:35:44 -148191.690979* 0.2967 FIRE: 44 13:35:44 -148191.691238* 0.2953 FIRE: 45 13:35:44 -148191.691538* 0.2783 FIRE: 46 13:35:44 -148191.691874* 0.2394 FIRE: 47 13:35:44 -148191.692221* 0.1728 FIRE: 48 13:35:44 -148191.692528* 0.1477 FIRE: 49 13:35:44 -148191.692744* 0.1298 FIRE: 50 13:35:44 -148191.692873* 0.1449 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.303100 Iterations: 163 Function evaluations: 368 Current VFE: 74.30309997225413 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0614336588253 Current Relaxation Volume: 2.3189341314252943 Current Cell: [[ 8.89805657e+00 0.00000000e+00 0.00000000e+00] [-4.44896297e+00 7.70597730e+00 0.00000000e+00] [ 6.09627918e-05 4.62377814e-05 1.44974072e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:56 -148191.692904* 0.1737 FIRE: 1 13:35:56 -148191.445241* 5.3019 FIRE: 2 13:35:56 -148151.102268* 49.9621 FIRE: 3 13:35:57 -148172.021658* 33.0588 FIRE: 4 13:35:57 -148191.459040* 3.6470 FIRE: 5 13:35:57 -148176.236507* 29.5908 FIRE: 6 13:35:57 -148182.432246* 23.0469 FIRE: 7 13:35:57 -148189.537520* 11.4297 FIRE: 8 13:35:57 -148191.486192* 3.2951 FIRE: 9 13:35:57 -148191.507263* 3.1141 FIRE: 10 13:35:57 -148191.544699* 2.7629 FIRE: 11 13:35:57 -148191.590195* 2.2614 FIRE: 12 13:35:57 -148191.633784* 1.6432 FIRE: 13 13:35:57 -148191.666085* 0.9909 FIRE: 14 13:35:57 -148191.680302* 0.4639 FIRE: 15 13:35:57 -148191.674840* 1.0578 FIRE: 16 13:35:57 -148191.675051* 1.0490 FIRE: 17 13:35:57 -148191.675464* 1.0314 FIRE: 18 13:35:57 -148191.676056* 1.0055 FIRE: 19 13:35:57 -148191.676800* 0.9714 FIRE: 20 13:35:57 -148191.677657* 0.9297 FIRE: 21 13:35:57 -148191.678586* 0.8810 FIRE: 22 13:35:57 -148191.679542* 0.8260 FIRE: 23 13:35:57 -148191.680577* 0.7592 FIRE: 24 13:35:57 -148191.681630* 0.6774 FIRE: 25 13:35:57 -148191.682609* 0.5804 FIRE: 26 13:35:57 -148191.683409* 0.4704 FIRE: 27 13:35:57 -148191.683947* 0.4935 FIRE: 28 13:35:57 -148191.684241* 0.5788 FIRE: 29 13:35:57 -148191.684439* 0.6447 FIRE: 30 13:35:57 -148191.684777* 0.6798 FIRE: 31 13:35:57 -148191.685485* 0.6814 FIRE: 32 13:35:57 -148191.686675* 0.6155 FIRE: 33 13:35:58 -148191.688201* 0.4568 FIRE: 34 13:35:58 -148191.689563* 0.1928 FIRE: 35 13:35:58 -148191.690126* 0.2767 FIRE: 36 13:35:58 -148191.690150* 0.2708 FIRE: 37 13:35:58 -148191.690195* 0.2650 FIRE: 38 13:35:58 -148191.690260* 0.2599 FIRE: 39 13:35:58 -148191.690338* 0.2534 FIRE: 40 13:35:58 -148191.690425* 0.2460 FIRE: 41 13:35:58 -148191.690518* 0.2381 FIRE: 42 13:35:58 -148191.690613* 0.2304 FIRE: 43 13:35:58 -148191.690720* 0.2226 FIRE: 44 13:35:58 -148191.690842* 0.2168 FIRE: 45 13:35:58 -148191.690983* 0.2132 FIRE: 46 13:35:58 -148191.691152* 0.2126 FIRE: 47 13:35:58 -148191.691354* 0.2158 FIRE: 48 13:35:58 -148191.691589* 0.2220 FIRE: 49 13:35:58 -148191.691847* 0.2282 FIRE: 50 13:35:58 -148191.692119* 0.2270 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.303844 Iterations: 180 Function evaluations: 380 Current VFE: 74.30384390737163 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0615608637347 Current Relaxation Volume: 2.31880692651589 Current Cell: [[ 8.89800672e+00 0.00000000e+00 0.00000000e+00] [-4.44892437e+00 7.70594097e+00 0.00000000e+00] [ 6.22441674e-05 4.67149888e-05 1.44975586e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:11 -148191.692160* 0.2221 FIRE: 1 13:36:11 -148191.666443* 1.9031 FIRE: 2 13:36:11 -148190.024433* 10.2020 FIRE: 3 13:36:11 -148181.157638* 23.8047 FIRE: 4 13:36:11 -148191.596061* 2.5335 FIRE: 5 13:36:11 -148183.274958* 21.5136 FIRE: 6 13:36:11 -148186.655819* 16.6919 FIRE: 7 13:36:11 -148190.522544* 8.1597 FIRE: 8 13:36:11 -148191.579859* 2.7406 FIRE: 9 13:36:11 -148191.591874* 2.5698 FIRE: 10 13:36:11 -148191.613196* 2.2393 FIRE: 11 13:36:11 -148191.639038* 1.8433 FIRE: 12 13:36:11 -148191.663615* 1.5006 FIRE: 13 13:36:11 -148191.681484* 1.0742 FIRE: 14 13:36:11 -148191.688762* 0.5789 FIRE: 15 13:36:11 -148191.684989* 0.7293 FIRE: 16 13:36:11 -148191.685128* 0.7230 FIRE: 17 13:36:11 -148191.685398* 0.7107 FIRE: 18 13:36:11 -148191.685784* 0.6924 FIRE: 19 13:36:11 -148191.686269* 0.6683 FIRE: 20 13:36:11 -148191.686825* 0.6388 FIRE: 21 13:36:11 -148191.687425* 0.6043 FIRE: 22 13:36:11 -148191.688039* 0.5653 FIRE: 23 13:36:11 -148191.688698* 0.5176 FIRE: 24 13:36:11 -148191.689357* 0.4604 FIRE: 25 13:36:12 -148191.689952* 0.3934 FIRE: 26 13:36:12 -148191.690407* 0.4314 FIRE: 27 13:36:12 -148191.690663* 0.4881 FIRE: 28 13:36:12 -148191.690731* 0.5309 FIRE: 29 13:36:12 -148191.690743* 0.5289 FIRE: 30 13:36:12 -148191.690768* 0.5249 FIRE: 31 13:36:12 -148191.690804* 0.5190 FIRE: 32 13:36:12 -148191.690851* 0.5110 FIRE: 33 13:36:12 -148191.690907* 0.5012 FIRE: 34 13:36:12 -148191.690971* 0.4894 FIRE: 35 13:36:12 -148191.691041* 0.4757 FIRE: 36 13:36:12 -148191.691124* 0.4585 FIRE: 37 13:36:12 -148191.691220* 0.4370 FIRE: 38 13:36:12 -148191.691327* 0.4104 FIRE: 39 13:36:12 -148191.691444* 0.3778 FIRE: 40 13:36:12 -148191.691568* 0.3384 FIRE: 41 13:36:12 -148191.691695* 0.2917 FIRE: 42 13:36:12 -148191.691827* 0.2843 FIRE: 43 13:36:12 -148191.691964* 0.2933 FIRE: 44 13:36:12 -148191.692112* 0.2956 FIRE: 45 13:36:12 -148191.692277* 0.2888 FIRE: 46 13:36:12 -148191.692455* 0.2702 FIRE: 47 13:36:12 -148191.692632* 0.2379 FIRE: 48 13:36:12 -148191.692784* 0.1917 FIRE: 49 13:36:12 -148191.692888* 0.1361 FIRE: 50 13:36:12 -148191.692958* 0.1319 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.303040 Iterations: 167 Function evaluations: 375 Current VFE: 74.30303961926256 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0615078085023 Current Relaxation Volume: 2.3188599817483464 Current Cell: [[ 8.89802065e+00 0.00000000e+00 0.00000000e+00] [-4.44891957e+00 7.70596016e+00 0.00000000e+00] [ 6.21558273e-05 4.79133240e-05 1.44974990e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:25 -148191.692965* 0.1444 FIRE: 1 13:36:25 -148191.533596* 3.1878 FIRE: 2 13:36:25 -148165.637834* 37.6906 FIRE: 3 13:36:25 -148159.438709* 43.6448 FIRE: 4 13:36:25 -148191.386344* 5.6516 FIRE: 5 13:36:25 -148165.641882* 37.3989 FIRE: 6 13:36:25 -148176.051910* 28.9566 FIRE: 7 13:36:25 -148188.053888* 15.0009 FIRE: 8 13:36:25 -148191.342137* 4.9496 FIRE: 9 13:36:25 -148191.380901* 4.6673 FIRE: 10 13:36:25 -148191.449696* 4.1230 FIRE: 11 13:36:25 -148191.532934* 3.3677 FIRE: 12 13:36:25 -148191.611584* 2.4193 FIRE: 13 13:36:25 -148191.667613* 1.4601 FIRE: 14 13:36:25 -148191.688232* 0.6295 FIRE: 15 13:36:25 -148191.673444* 1.4998 FIRE: 16 13:36:25 -148191.673934* 1.4813 FIRE: 17 13:36:25 -148191.674887* 1.4443 FIRE: 18 13:36:25 -148191.676247* 1.3893 FIRE: 19 13:36:25 -148191.677938* 1.3169 FIRE: 20 13:36:25 -148191.679862* 1.2279 FIRE: 21 13:36:26 -148191.681910* 1.1233 FIRE: 22 13:36:26 -148191.683968* 1.0069 FIRE: 23 13:36:26 -148191.686114* 0.8693 FIRE: 24 13:36:26 -148191.688160* 0.7053 FIRE: 25 13:36:26 -148191.689836* 0.5079 FIRE: 26 13:36:26 -148191.690811* 0.4406 FIRE: 27 13:36:26 -148191.690834* 0.5543 FIRE: 28 13:36:26 -148191.690845* 0.5527 FIRE: 29 13:36:26 -148191.690866* 0.5496 FIRE: 30 13:36:26 -148191.690897* 0.5449 FIRE: 31 13:36:26 -148191.690937* 0.5386 FIRE: 32 13:36:26 -148191.690985* 0.5309 FIRE: 33 13:36:26 -148191.691040* 0.5217 FIRE: 34 13:36:26 -148191.691101* 0.5111 FIRE: 35 13:36:26 -148191.691174* 0.4979 FIRE: 36 13:36:26 -148191.691259* 0.4816 FIRE: 37 13:36:26 -148191.691355* 0.4616 FIRE: 38 13:36:26 -148191.691462* 0.4375 FIRE: 39 13:36:26 -148191.691577* 0.4089 FIRE: 40 13:36:26 -148191.691696* 0.3756 FIRE: 41 13:36:26 -148191.691819* 0.3380 FIRE: 42 13:36:26 -148191.691947* 0.2970 FIRE: 43 13:36:26 -148191.692083* 0.2540 FIRE: 44 13:36:26 -148191.692235* 0.2110 FIRE: 45 13:36:26 -148191.692408* 0.1855 FIRE: 46 13:36:26 -148191.692599* 0.1505 FIRE: 47 13:36:26 -148191.692790* 0.1113 FIRE: 48 13:36:26 -148191.692945* 0.0800 FIRE: 49 13:36:26 -148191.693034* 0.0978 FIRE: 50 13:36:26 -148191.693078* 0.1156 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.302898 Iterations: 160 Function evaluations: 366 Current VFE: 74.30289849743713 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0614485651394 Current Relaxation Volume: 2.3189192251112445 Current Cell: [[ 8.89805296e+00 0.00000000e+00 0.00000000e+00] [-4.44892615e+00 7.70599357e+00 0.00000000e+00] [ 6.22147748e-05 4.90927245e-05 1.44973827e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:39 -148191.693106* 0.1411 FIRE: 1 13:36:39 -148191.493534* 5.0363 FIRE: 2 13:36:39 -148157.792044* 46.2093 FIRE: 3 13:36:39 -148166.936660* 36.9186 FIRE: 4 13:36:39 -148191.426404* 4.3597 FIRE: 5 13:36:39 -148172.097991* 33.1963 FIRE: 6 13:36:39 -148179.954674* 25.8282 FIRE: 7 13:36:39 -148188.965643* 12.7562 FIRE: 8 13:36:39 -148191.433571* 3.8767 FIRE: 9 13:36:39 -148191.460808* 3.7236 FIRE: 10 13:36:39 -148191.509161* 3.3942 FIRE: 11 13:36:39 -148191.567825* 2.8814 FIRE: 12 13:36:39 -148191.623825* 2.1874 FIRE: 13 13:36:39 -148191.664917* 1.4267 FIRE: 14 13:36:39 -148191.682217* 0.5392 FIRE: 15 13:36:39 -148191.673849* 1.1413 FIRE: 16 13:36:39 -148191.674137* 1.1308 FIRE: 17 13:36:39 -148191.674698* 1.1099 FIRE: 18 13:36:39 -148191.675502* 1.0789 FIRE: 19 13:36:39 -148191.676507* 1.0382 FIRE: 20 13:36:39 -148191.677659* 0.9883 FIRE: 21 13:36:39 -148191.678898* 0.9299 FIRE: 22 13:36:39 -148191.680161* 0.8637 FIRE: 23 13:36:39 -148191.681507* 0.7828 FIRE: 24 13:36:39 -148191.682840* 0.6848 FIRE: 25 13:36:39 -148191.684016* 0.5678 FIRE: 26 13:36:40 -148191.684867* 0.4706 FIRE: 27 13:36:40 -148191.685256* 0.5766 FIRE: 28 13:36:40 -148191.685208* 0.6690 FIRE: 29 13:36:40 -148191.685231* 0.6668 FIRE: 30 13:36:40 -148191.685277* 0.6623 FIRE: 31 13:36:40 -148191.685345* 0.6557 FIRE: 32 13:36:40 -148191.685431* 0.6468 FIRE: 33 13:36:40 -148191.685535* 0.6358 FIRE: 34 13:36:40 -148191.685654* 0.6225 FIRE: 35 13:36:40 -148191.685784* 0.6071 FIRE: 36 13:36:40 -148191.685937* 0.5876 FIRE: 37 13:36:40 -148191.686113* 0.5630 FIRE: 38 13:36:40 -148191.686311* 0.5323 FIRE: 39 13:36:40 -148191.686527* 0.4944 FIRE: 40 13:36:40 -148191.686757* 0.4480 FIRE: 41 13:36:40 -148191.687000* 0.3921 FIRE: 42 13:36:40 -148191.687260* 0.3408 FIRE: 43 13:36:40 -148191.687550* 0.3447 FIRE: 44 13:36:40 -148191.687894* 0.3487 FIRE: 45 13:36:40 -148191.688317* 0.3559 FIRE: 46 13:36:40 -148191.688835* 0.3647 FIRE: 47 13:36:40 -148191.689435* 0.3737 FIRE: 48 13:36:40 -148191.690067* 0.3650 FIRE: 49 13:36:40 -148191.690654* 0.3095 FIRE: 50 13:36:40 -148191.691147* 0.1800 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.304792 Iterations: 210 Function evaluations: 438 Current VFE: 74.30479174028733 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0615540242128 Current Relaxation Volume: 2.318813766037806 Current Cell: [[ 8.89798551e+00 0.00000000e+00 0.00000000e+00] [-4.44887263e+00 7.70594440e+00 0.00000000e+00] [ 6.29212053e-05 5.03742741e-05 1.44975866e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:55 -148191.691213* 0.2050 FIRE: 1 13:36:55 -148191.401681* 4.8155 FIRE: 2 13:36:55 -148143.518860* 53.5161 FIRE: 3 13:36:55 -148176.911797* 31.1602 FIRE: 4 13:36:55 -148191.525716* 5.2860 FIRE: 5 13:36:55 -148179.867037* 25.2894 FIRE: 6 13:36:55 -148184.602384* 20.4691 FIRE: 7 13:36:55 -148190.052307* 9.7655 FIRE: 8 13:36:55 -148191.529010* 3.3119 FIRE: 9 13:36:55 -148191.546790* 3.1254 FIRE: 10 13:36:55 -148191.578317* 2.7629 FIRE: 11 13:36:55 -148191.616433* 2.2362 FIRE: 12 13:36:55 -148191.652477* 1.5648 FIRE: 13 13:36:55 -148191.678296* 0.8869 FIRE: 14 13:36:56 -148191.688194* 0.6202 FIRE: 15 13:36:56 -148191.682168* 1.2517 FIRE: 16 13:36:56 -148191.682394* 1.2384 FIRE: 17 13:36:56 -148191.682833* 1.2120 FIRE: 18 13:36:56 -148191.683463* 1.1728 FIRE: 19 13:36:56 -148191.684247* 1.1210 FIRE: 20 13:36:56 -148191.685144* 1.0574 FIRE: 21 13:36:56 -148191.686105* 0.9825 FIRE: 22 13:36:56 -148191.687081* 0.8972 FIRE: 23 13:36:56 -148191.688113* 0.8237 FIRE: 24 13:36:56 -148191.689124* 0.7436 FIRE: 25 13:36:56 -148191.690000* 0.6456 FIRE: 26 13:36:56 -148191.690608* 0.5332 FIRE: 27 13:36:56 -148191.690843* 0.4021 FIRE: 28 13:36:56 -148191.690851* 0.4023 FIRE: 29 13:36:56 -148191.690866* 0.4028 FIRE: 30 13:36:56 -148191.690888* 0.4035 FIRE: 31 13:36:56 -148191.690918* 0.4044 FIRE: 32 13:36:56 -148191.690954* 0.4055 FIRE: 33 13:36:56 -148191.690996* 0.4066 FIRE: 34 13:36:56 -148191.691044* 0.4078 FIRE: 35 13:36:56 -148191.691103* 0.4090 FIRE: 36 13:36:56 -148191.691174* 0.4100 FIRE: 37 13:36:56 -148191.691259* 0.4106 FIRE: 38 13:36:56 -148191.691358* 0.4103 FIRE: 39 13:36:56 -148191.691473* 0.4082 FIRE: 40 13:36:56 -148191.691604* 0.4031 FIRE: 41 13:36:56 -148191.691750* 0.3931 FIRE: 42 13:36:56 -148191.691912* 0.3756 FIRE: 43 13:36:57 -148191.692088* 0.3468 FIRE: 44 13:36:57 -148191.692277* 0.3022 FIRE: 45 13:36:57 -148191.692472* 0.2364 FIRE: 46 13:36:57 -148191.692661* 0.1447 FIRE: 47 13:36:57 -148191.692821* 0.1037 FIRE: 48 13:36:57 -148191.692930* 0.1124 FIRE: 49 13:36:57 -148191.692987* 0.1832 FIRE: 50 13:36:57 -148191.693012* 0.2352 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.302963 Iterations: 178 Function evaluations: 370 Current VFE: 74.30296277932939 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.061438439622 Current Relaxation Volume: 2.3189293506286504 Current Cell: [[ 8.89801870e+00 0.00000000e+00 0.00000000e+00] [-4.44888077e+00 7.70597944e+00 0.00000000e+00] [ 6.31070088e-05 5.12648154e-05 1.44974649e+01]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:09 -148191.693042* 0.2620 FIRE: 1 13:37:09 -148191.600566* 3.4061 FIRE: 2 13:37:09 -148180.060656* 28.2755 FIRE: 3 13:37:09 -148137.407353* 54.1694 FIRE: 4 13:37:09 -148191.182402* 5.6292 FIRE: 5 13:37:09 -148148.315026* 48.8613 FIRE: 6 13:37:09 -148165.728377* 37.9156 FIRE: 7 13:37:09 -148185.678478* 18.5008 FIRE: 8 13:37:09 -148191.129566* 5.9122 FIRE: 9 13:37:09 -148191.192155* 5.5297 FIRE: 10 13:37:09 -148191.302805* 4.8002 FIRE: 11 13:37:10 -148191.435955* 3.7842 FIRE: 12 13:37:10 -148191.561249* 2.9043 FIRE: 13 13:37:10 -148191.650942* 1.7340 FIRE: 14 13:37:10 -148191.685654* 0.4117 FIRE: 15 13:37:10 -148191.662518* 1.5934 FIRE: 16 13:37:10 -148191.663215* 1.5765 FIRE: 17 13:37:10 -148191.664570* 1.5428 FIRE: 18 13:37:10 -148191.666508* 1.4927 FIRE: 19 13:37:10 -148191.668924* 1.4267 FIRE: 20 13:37:10 -148191.671684* 1.3456 FIRE: 21 13:37:10 -148191.674637* 1.2503 FIRE: 22 13:37:10 -148191.677622* 1.1417 FIRE: 23 13:37:10 -148191.680763* 1.0082 FIRE: 24 13:37:10 -148191.683800* 0.8495 FIRE: 25 13:37:10 -148191.686358* 0.6626 FIRE: 26 13:37:10 -148191.687964* 0.4432 FIRE: 27 13:37:10 -148191.688206* 0.5496 FIRE: 28 13:37:10 -148191.688218* 0.5489 FIRE: 29 13:37:10 -148191.688244* 0.5473 FIRE: 30 13:37:10 -148191.688282* 0.5450 FIRE: 31 13:37:10 -148191.688332* 0.5419 FIRE: 32 13:37:10 -148191.688393* 0.5381 FIRE: 33 13:37:10 -148191.688464* 0.5335 FIRE: 34 13:37:10 -148191.688544* 0.5281 FIRE: 35 13:37:10 -148191.688641* 0.5212 FIRE: 36 13:37:10 -148191.688759* 0.5126 FIRE: 37 13:37:10 -148191.688898* 0.5019 FIRE: 38 13:37:10 -148191.689059* 0.4884 FIRE: 39 13:37:10 -148191.689245* 0.4718 FIRE: 40 13:37:11 -148191.689457* 0.4512 FIRE: 41 13:37:11 -148191.689696* 0.4258 FIRE: 42 13:37:11 -148191.689968* 0.3945 FIRE: 43 13:37:11 -148191.690279* 0.3615 FIRE: 44 13:37:11 -148191.690636* 0.3489 FIRE: 45 13:37:11 -148191.691043* 0.3321 FIRE: 46 13:37:11 -148191.691491* 0.3072 FIRE: 47 13:37:11 -148191.691943* 0.2667 FIRE: 48 13:37:11 -148191.692334* 0.2032 FIRE: 49 13:37:11 -148191.692592* 0.1519 FIRE: 50 13:37:11 -148191.692713* 0.1847 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.303291 Iterations: 279 Function evaluations: 530 Current VFE: 74.3032905315049 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0614949537145 Current Relaxation Volume: 2.3188728365361158 Current Cell: [[ 8.89801235e+00 0.00000000e+00 0.00000000e+00] [-4.44887573e+00 7.70598347e+00 0.00000000e+00] [ 6.69543230e-06 5.81961790e-05 1.44974685e+01]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:29 -148191.692714* 0.1835 FIRE: 1 13:37:29 -148191.533538* 3.6730 FIRE: 2 13:37:29 -148169.377294* 36.7604 FIRE: 3 13:37:29 -148154.903713* 47.0211 FIRE: 4 13:37:29 -148191.335879* 6.2884 FIRE: 5 13:37:29 -148162.042351* 40.0311 FIRE: 6 13:37:29 -148173.901182* 31.0053 FIRE: 7 13:37:29 -148187.542053* 15.8994 FIRE: 8 13:37:29 -148191.295603* 5.3617 FIRE: 9 13:37:29 -148191.339192* 5.0737 FIRE: 10 13:37:29 -148191.416593* 4.5011 FIRE: 11 13:37:29 -148191.510376* 3.6698 FIRE: 12 13:37:29 -148191.599188* 2.6637 FIRE: 13 13:37:29 -148191.662678* 1.5148 FIRE: 14 13:37:29 -148191.686550* 0.6356 FIRE: 15 13:37:29 -148191.670383* 1.6491 FIRE: 16 13:37:29 -148191.670923* 1.6295 FIRE: 17 13:37:29 -148191.671973* 1.5905 FIRE: 18 13:37:29 -148191.673474* 1.5326 FIRE: 19 13:37:29 -148191.675340* 1.4562 FIRE: 20 13:37:29 -148191.677466* 1.3623 FIRE: 21 13:37:29 -148191.679733* 1.2517 FIRE: 22 13:37:29 -148191.682013* 1.1256 FIRE: 23 13:37:29 -148191.684398* 0.9737 FIRE: 24 13:37:29 -148191.686682* 0.7974 FIRE: 25 13:37:29 -148191.688570* 0.5897 FIRE: 26 13:37:29 -148191.689706* 0.4507 FIRE: 27 13:37:29 -148191.689820* 0.5768 FIRE: 28 13:37:29 -148191.689832* 0.5753 FIRE: 29 13:37:30 -148191.689856* 0.5723 FIRE: 30 13:37:30 -148191.689892* 0.5679 FIRE: 31 13:37:30 -148191.689938* 0.5620 FIRE: 32 13:37:30 -148191.689994* 0.5548 FIRE: 33 13:37:30 -148191.690058* 0.5462 FIRE: 34 13:37:30 -148191.690130* 0.5364 FIRE: 35 13:37:30 -148191.690217* 0.5241 FIRE: 36 13:37:30 -148191.690319* 0.5090 FIRE: 37 13:37:30 -148191.690437* 0.4907 FIRE: 38 13:37:30 -148191.690570* 0.4687 FIRE: 39 13:37:30 -148191.690717* 0.4429 FIRE: 40 13:37:30 -148191.690876* 0.4132 FIRE: 41 13:37:30 -148191.691047* 0.3801 FIRE: 42 13:37:30 -148191.691231* 0.3445 FIRE: 43 13:37:30 -148191.691433* 0.3081 FIRE: 44 13:37:30 -148191.691660* 0.2880 FIRE: 45 13:37:30 -148191.691918* 0.2706 FIRE: 46 13:37:30 -148191.692201* 0.2315 FIRE: 47 13:37:30 -148191.692486* 0.1900 FIRE: 48 13:37:30 -148191.692728* 0.1695 FIRE: 49 13:37:30 -148191.692892* 0.1414 FIRE: 50 13:37:30 -148191.692989* 0.1481 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.303005 Iterations: 153 Function evaluations: 346 Current VFE: 74.30300507228822 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0614582644217 Current Relaxation Volume: 2.3189095258288717 Current Cell: [[ 8.89802881e+00 0.00000000e+00 0.00000000e+00] [-4.44886961e+00 7.70600573e+00 0.00000000e+00] [ 6.87088989e-06 5.81516152e-05 1.44973993e+01]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:42 -148191.692999* 0.1629 FIRE: 1 13:37:42 -148191.500200* 4.8134 FIRE: 2 13:37:42 -148160.244405* 44.5047 FIRE: 3 13:37:42 -148164.761821* 38.5691 FIRE: 4 13:37:42 -148191.408636* 3.9334 FIRE: 5 13:37:42 -148170.371457* 34.6382 FIRE: 6 13:37:42 -148178.922155* 26.9509 FIRE: 7 13:37:42 -148188.726139* 13.3118 FIRE: 8 13:37:42 -148191.413055* 3.9028 FIRE: 9 13:37:42 -148191.442454* 3.6877 FIRE: 10 13:37:42 -148191.494594* 3.3185 FIRE: 11 13:37:42 -148191.557777* 2.8870 FIRE: 12 13:37:42 -148191.618011* 2.2855 FIRE: 13 13:37:42 -148191.662219* 1.5026 FIRE: 14 13:37:42 -148191.681021* 0.5342 FIRE: 15 13:37:42 -148191.672301* 1.1751 FIRE: 16 13:37:42 -148191.672602* 1.1634 FIRE: 17 13:37:42 -148191.673188* 1.1403 FIRE: 18 13:37:42 -148191.674028* 1.1059 FIRE: 19 13:37:42 -148191.675078* 1.0613 FIRE: 20 13:37:42 -148191.676284* 1.0082 FIRE: 21 13:37:42 -148191.677584* 0.9461 FIRE: 22 13:37:42 -148191.678911* 0.8760 FIRE: 23 13:37:43 -148191.680330* 0.7903 FIRE: 24 13:37:43 -148191.681743* 0.6875 FIRE: 25 13:37:43 -148191.683004* 0.5670 FIRE: 26 13:37:43 -148191.683943* 0.4303 FIRE: 27 13:37:43 -148191.684419* 0.5182 FIRE: 28 13:37:43 -148191.684462* 0.6273 FIRE: 29 13:37:43 -148191.684488* 0.6258 FIRE: 30 13:37:43 -148191.684538* 0.6229 FIRE: 31 13:37:43 -148191.684613* 0.6185 FIRE: 32 13:37:43 -148191.684710* 0.6126 FIRE: 33 13:37:43 -148191.684827* 0.6052 FIRE: 34 13:37:43 -148191.684961* 0.5964 FIRE: 35 13:37:43 -148191.685109* 0.5861 FIRE: 36 13:37:43 -148191.685287* 0.5730 FIRE: 37 13:37:43 -148191.685494* 0.5566 FIRE: 38 13:37:43 -148191.685731* 0.5360 FIRE: 39 13:37:43 -148191.685997* 0.5105 FIRE: 40 13:37:43 -148191.686290* 0.4790 FIRE: 41 13:37:43 -148191.686612* 0.4470 FIRE: 42 13:37:43 -148191.686967* 0.4186 FIRE: 43 13:37:43 -148191.687369* 0.3846 FIRE: 44 13:37:43 -148191.687839* 0.3622 FIRE: 45 13:37:43 -148191.688396* 0.3536 FIRE: 46 13:37:43 -148191.689043* 0.3349 FIRE: 47 13:37:43 -148191.689743* 0.3056 FIRE: 48 13:37:43 -148191.690407* 0.2632 FIRE: 49 13:37:43 -148191.690926* 0.2154 FIRE: 50 13:37:43 -148191.691277* 0.1857 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.304661 Iterations: 176 Function evaluations: 386 Current VFE: 74.30466066621011 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0615571518102 Current Relaxation Volume: 2.318810638440368 Current Cell: [[ 8.89796132e+00 0.00000000e+00 0.00000000e+00] [-4.44880652e+00 7.70595823e+00 0.00000000e+00] [ 6.97790335e-06 5.87732176e-05 1.44976001e+01]] ========== Loop: 16 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:56 -148191.691344* 0.1980 FIRE: 1 13:37:56 -148191.359936* 5.0262 FIRE: 2 13:37:56 -148140.486345* 55.1640 FIRE: 3 13:37:56 -148178.378496* 30.2889 FIRE: 4 13:37:56 -148191.495925* 5.6907 FIRE: 5 13:37:56 -148181.182820* 23.9720 FIRE: 6 13:37:56 -148185.384670* 19.4510 FIRE: 7 13:37:56 -148190.233762* 9.5841 FIRE: 8 13:37:56 -148191.544226* 3.6353 FIRE: 9 13:37:56 -148191.560356* 3.4446 FIRE: 10 13:37:57 -148191.588966* 3.0920 FIRE: 11 13:37:57 -148191.623574* 2.5845 FIRE: 12 13:37:57 -148191.656323* 1.9470 FIRE: 13 13:37:57 -148191.679794* 1.2119 FIRE: 14 13:37:57 -148191.688795* 0.5869 FIRE: 15 13:37:57 -148191.683328* 1.1845 FIRE: 16 13:37:57 -148191.683537* 1.1718 FIRE: 17 13:37:57 -148191.683943* 1.1464 FIRE: 18 13:37:57 -148191.684525* 1.1087 FIRE: 19 13:37:57 -148191.685249* 1.0591 FIRE: 20 13:37:57 -148191.686076* 0.9980 FIRE: 21 13:37:57 -148191.686961* 0.9262 FIRE: 22 13:37:57 -148191.687856* 0.8445 FIRE: 23 13:37:57 -148191.688801* 0.7492 FIRE: 24 13:37:57 -148191.689721* 0.6359 FIRE: 25 13:37:57 -148191.690509* 0.5034 FIRE: 26 13:37:57 -148191.691041* 0.4255 FIRE: 27 13:37:57 -148191.691223* 0.4929 FIRE: 28 13:37:57 -148191.691230* 0.4922 FIRE: 29 13:37:57 -148191.691243* 0.4907 FIRE: 30 13:37:57 -148191.691262* 0.4886 FIRE: 31 13:37:57 -148191.691288* 0.4857 FIRE: 32 13:37:57 -148191.691318* 0.4822 FIRE: 33 13:37:57 -148191.691354* 0.4780 FIRE: 34 13:37:57 -148191.691395* 0.4732 FIRE: 35 13:37:57 -148191.691444* 0.4671 FIRE: 36 13:37:57 -148191.691504* 0.4596 FIRE: 37 13:37:57 -148191.691574* 0.4503 FIRE: 38 13:37:57 -148191.691655* 0.4391 FIRE: 39 13:37:58 -148191.691748* 0.4257 FIRE: 40 13:37:58 -148191.691853* 0.4098 FIRE: 41 13:37:58 -148191.691968* 0.3914 FIRE: 42 13:37:58 -148191.692095* 0.3703 FIRE: 43 13:37:58 -148191.692233* 0.3466 FIRE: 44 13:37:58 -148191.692383* 0.3203 FIRE: 45 13:37:58 -148191.692543* 0.2914 FIRE: 46 13:37:58 -148191.692707* 0.2591 FIRE: 47 13:37:58 -148191.692861* 0.2218 FIRE: 48 13:37:58 -148191.692986* 0.1753 FIRE: 49 13:37:58 -148191.693069* 0.1131 FIRE: 50 13:37:58 -148191.693117* 0.1279 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.302852 Iterations: 172 Function evaluations: 384 Current VFE: 74.30285244100378 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0614476151877 Current Relaxation Volume: 2.3189201750628854 Current Cell: [[ 8.89799705e+00 0.00000000e+00 0.00000000e+00] [-4.44881223e+00 7.70599583e+00 0.00000000e+00] [ 7.16282537e-06 5.86590220e-05 1.44974695e+01]] ========== Loop: 17 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:38:11 -148191.693152* 0.1571 FIRE: 1 13:38:11 -148191.596277* 3.6463 FIRE: 2 13:38:11 -148177.570983* 30.9173 FIRE: 3 13:38:11 -148142.334939* 51.7764 FIRE: 4 13:38:11 -148191.221755* 5.7050 FIRE: 5 13:38:11 -148152.334945* 46.6198 FIRE: 6 13:38:11 -148168.134514* 36.1931 FIRE: 7 13:38:11 -148186.234342* 17.6975 FIRE: 8 13:38:11 -148191.181547* 5.4986 FIRE: 9 13:38:11 -148191.237814* 5.1419 FIRE: 10 13:38:11 -148191.337290* 4.4542 FIRE: 11 13:38:11 -148191.457091* 3.5787 FIRE: 12 13:38:11 -148191.570325* 2.7877 FIRE: 13 13:38:11 -148191.652273* 1.8265 FIRE: 14 13:38:11 -148191.685205* 0.6792 FIRE: 15 13:38:11 -148191.665298* 1.5006 FIRE: 16 13:38:11 -148191.665914* 1.4844 FIRE: 17 13:38:11 -148191.667112* 1.4522 FIRE: 18 13:38:11 -148191.668826* 1.4044 FIRE: 19 13:38:11 -148191.670961* 1.3415 FIRE: 20 13:38:11 -148191.673401* 1.2642 FIRE: 21 13:38:11 -148191.676011* 1.1733 FIRE: 22 13:38:11 -148191.678650* 1.0722 FIRE: 23 13:38:11 -148191.681429* 0.9498 FIRE: 24 13:38:11 -148191.684122* 0.8018 FIRE: 25 13:38:11 -148191.686400* 0.6261 FIRE: 26 13:38:11 -148191.687856* 0.4625 FIRE: 27 13:38:11 -148191.688145* 0.6184 FIRE: 28 13:38:12 -148191.688157* 0.6168 FIRE: 29 13:38:12 -148191.688182* 0.6136 FIRE: 30 13:38:12 -148191.688219* 0.6088 FIRE: 31 13:38:12 -148191.688268* 0.6024 FIRE: 32 13:38:12 -148191.688327* 0.5943 FIRE: 33 13:38:12 -148191.688395* 0.5847 FIRE: 34 13:38:12 -148191.688473* 0.5735 FIRE: 35 13:38:12 -148191.688567* 0.5592 FIRE: 36 13:38:12 -148191.688680* 0.5411 FIRE: 37 13:38:12 -148191.688814* 0.5184 FIRE: 38 13:38:12 -148191.688969* 0.4902 FIRE: 39 13:38:12 -148191.689145* 0.4551 FIRE: 40 13:38:12 -148191.689344* 0.4121 FIRE: 41 13:38:12 -148191.689564* 0.3598 FIRE: 42 13:38:12 -148191.689809* 0.3397 FIRE: 43 13:38:12 -148191.690081* 0.3420 FIRE: 44 13:38:12 -148191.690387* 0.3447 FIRE: 45 13:38:12 -148191.690731* 0.3458 FIRE: 46 13:38:12 -148191.691108* 0.3405 FIRE: 47 13:38:12 -148191.691502* 0.3192 FIRE: 48 13:38:12 -148191.691874* 0.2648 FIRE: 49 13:38:12 -148191.692184* 0.1849 FIRE: 50 13:38:12 -148191.692418* 0.2033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.303569 Iterations: 180 Function evaluations: 381 Current VFE: 74.30356900463812 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0615222681546 Current Relaxation Volume: 2.3188455220960122 Current Cell: [[ 8.89796230e+00 0.00000000e+00 0.00000000e+00] [-4.44877493e+00 7.70597524e+00 0.00000000e+00] [ 7.32619847e-06 5.87016007e-05 1.44975660e+01]] ========== Loop: 18 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:38:25 -148191.692435* 0.1853 FIRE: 1 13:38:25 -148191.516258* 3.9866 FIRE: 2 13:38:25 -148164.251329* 40.6614 FIRE: 3 13:38:25 -148160.909630* 42.8421 FIRE: 4 13:38:25 -148191.392053* 5.7241 FIRE: 5 13:38:25 -148166.896955* 36.6169 FIRE: 6 13:38:25 -148176.811851* 28.3668 FIRE: 7 13:38:25 -148188.234654* 14.7390 FIRE: 8 13:38:25 -148191.357692* 4.6217 FIRE: 9 13:38:25 -148191.394642* 4.3622 FIRE: 10 13:38:25 -148191.460204* 3.8556 FIRE: 11 13:38:25 -148191.539505* 3.1273 FIRE: 12 13:38:25 -148191.614431* 2.1945 FIRE: 13 13:38:25 -148191.667832* 1.3115 FIRE: 14 13:38:25 -148191.687581* 0.6469 FIRE: 15 13:38:25 -148191.673767* 1.6053 FIRE: 16 13:38:25 -148191.674235* 1.5864 FIRE: 17 13:38:25 -148191.675146* 1.5487 FIRE: 18 13:38:26 -148191.676448* 1.4928 FIRE: 19 13:38:26 -148191.678066* 1.4191 FIRE: 20 13:38:26 -148191.679909* 1.3284 FIRE: 21 13:38:26 -148191.681873* 1.2218 FIRE: 22 13:38:26 -148191.683846* 1.1003 FIRE: 23 13:38:26 -148191.685908* 0.9558 FIRE: 24 13:38:26 -148191.687879* 0.7864 FIRE: 25 13:38:26 -148191.689507* 0.5886 FIRE: 26 13:38:26 -148191.690482* 0.3642 FIRE: 27 13:38:26 -148191.690567* 0.3768 FIRE: 28 13:38:26 -148191.690578* 0.3754 FIRE: 29 13:38:26 -148191.690598* 0.3726 FIRE: 30 13:38:26 -148191.690629* 0.3684 FIRE: 31 13:38:26 -148191.690669* 0.3628 FIRE: 32 13:38:26 -148191.690718* 0.3560 FIRE: 33 13:38:26 -148191.690774* 0.3479 FIRE: 34 13:38:26 -148191.690836* 0.3387 FIRE: 35 13:38:26 -148191.690910* 0.3273 FIRE: 36 13:38:26 -148191.690997* 0.3133 FIRE: 37 13:38:26 -148191.691097* 0.2965 FIRE: 38 13:38:26 -148191.691209* 0.2766 FIRE: 39 13:38:26 -148191.691331* 0.2537 FIRE: 40 13:38:26 -148191.691461* 0.2629 FIRE: 41 13:38:26 -148191.691598* 0.2824 FIRE: 42 13:38:26 -148191.691742* 0.3000 FIRE: 43 13:38:26 -148191.691898* 0.3128 FIRE: 44 13:38:26 -148191.692071* 0.3163 FIRE: 45 13:38:26 -148191.692265* 0.3054 FIRE: 46 13:38:26 -148191.692478* 0.2735 FIRE: 47 13:38:26 -148191.692688* 0.2139 FIRE: 48 13:38:27 -148191.692861* 0.1214 FIRE: 49 13:38:27 -148191.692970* 0.1062 FIRE: 50 13:38:27 -148191.693027* 0.1501 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.302937 Iterations: 165 Function evaluations: 372 Current VFE: 74.30293749817065 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0614359804962 Current Relaxation Volume: 2.3189318097544174 Current Cell: [[ 8.89799886e+00 0.00000000e+00 0.00000000e+00] [-4.44877398e+00 7.70601623e+00 0.00000000e+00] [ 7.51429629e-06 5.87063062e-05 1.44974280e+01]] ========== Loop: 19 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:38:39 -148191.693067* 0.1819 FIRE: 1 13:38:39 -148191.489895* 5.3123 FIRE: 2 13:38:39 -148159.331265* 45.8251 FIRE: 3 13:38:39 -148165.568210* 37.8908 FIRE: 4 13:38:39 -148191.411155* 3.9544 FIRE: 5 13:38:39 -148171.033776* 34.1290 FIRE: 6 13:38:39 -148179.317960* 26.5756 FIRE: 7 13:38:39 -148188.817626* 13.1715 FIRE: 8 13:38:39 -148191.420542* 3.8441 FIRE: 9 13:38:39 -148191.449052* 3.6313 FIRE: 10 13:38:39 -148191.499598* 3.2201 FIRE: 11 13:38:39 -148191.560836* 2.6332 FIRE: 12 13:38:39 -148191.619248* 1.9040 FIRE: 13 13:38:39 -148191.662200* 1.3384 FIRE: 14 13:38:39 -148191.680617* 0.6626 FIRE: 15 13:38:39 -148191.672496* 1.2399 FIRE: 16 13:38:39 -148191.672786* 1.2294 FIRE: 17 13:38:39 -148191.673351* 1.2085 FIRE: 18 13:38:39 -148191.674161* 1.1775 FIRE: 19 13:38:40 -148191.675175* 1.1368 FIRE: 20 13:38:40 -148191.676341* 1.0871 FIRE: 21 13:38:40 -148191.677599* 1.0290 FIRE: 22 13:38:40 -148191.678888* 0.9633 FIRE: 23 13:38:40 -148191.680271* 0.8830 FIRE: 24 13:38:40 -148191.681656* 0.7867 FIRE: 25 13:38:40 -148191.682908* 0.6742 FIRE: 26 13:38:40 -148191.683865* 0.5466 FIRE: 27 13:38:40 -148191.684399* 0.5067 FIRE: 28 13:38:40 -148191.684528* 0.6105 FIRE: 29 13:38:40 -148191.684553* 0.6091 FIRE: 30 13:38:40 -148191.684604* 0.6062 FIRE: 31 13:38:40 -148191.684678* 0.6019 FIRE: 32 13:38:40 -148191.684774* 0.5961 FIRE: 33 13:38:40 -148191.684889* 0.5890 FIRE: 34 13:38:40 -148191.685022* 0.5804 FIRE: 35 13:38:40 -148191.685169* 0.5704 FIRE: 36 13:38:40 -148191.685346* 0.5577 FIRE: 37 13:38:40 -148191.685552* 0.5418 FIRE: 38 13:38:40 -148191.685789* 0.5224 FIRE: 39 13:38:40 -148191.686055* 0.4987 FIRE: 40 13:38:40 -148191.686349* 0.4695 FIRE: 41 13:38:40 -148191.686670* 0.4355 FIRE: 42 13:38:40 -148191.687023* 0.4229 FIRE: 43 13:38:40 -148191.687418* 0.4317 FIRE: 44 13:38:40 -148191.687874* 0.4305 FIRE: 45 13:38:40 -148191.688409* 0.4151 FIRE: 46 13:38:40 -148191.689027* 0.3818 FIRE: 47 13:38:40 -148191.689695* 0.3281 FIRE: 48 13:38:40 -148191.690333* 0.2548 FIRE: 49 13:38:41 -148191.690849* 0.2057 FIRE: 50 13:38:41 -148191.691220* 0.1800 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.304710 Iterations: 184 Function evaluations: 389 Current VFE: 74.30470966309076 Energy of Supercell: -148610.00063542183 Unrelaxed Cell Volume: 996.3803677902506 Current Relaxed Cell Volume: 994.0615503592031 Current Relaxation Volume: 2.318817431047478 Current Cell: [[ 8.89792036e+00 0.00000000e+00 0.00000000e+00] [-4.44869577e+00 7.70597125e+00 0.00000000e+00] [ 7.76559036e-06 5.81605524e-05 1.44976422e+01]] ========== Loop: 20 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:38:54 -148191.691295* 0.1963 FIRE: 1 13:38:54 -148191.365733* 4.9452 FIRE: 2 13:38:54 -148140.582884* 54.6355 FIRE: 3 13:38:54 -148178.359062* 30.1608 FIRE: 4 13:38:54 -148191.504683* 5.5610 FIRE: 5 13:38:54 -148181.128257* 24.0350 FIRE: 6 13:38:54 -148185.352742* 19.5163 FIRE: 7 13:38:54 -148190.226778* 9.5406 FIRE: 8 13:38:54 -148191.544015* 3.4356 FIRE: 9 13:38:54 -148191.560206* 3.2513 FIRE: 10 13:38:54 -148191.588919* 2.8904 FIRE: 11 13:38:54 -148191.623627* 2.3718 FIRE: 12 13:38:54 -148191.656434* 1.7226 FIRE: 13 13:38:54 -148191.679890* 1.1102 FIRE: 14 13:38:54 -148191.688767* 0.5690 FIRE: 15 13:38:54 -148191.683186* 1.1692 FIRE: 16 13:38:54 -148191.683400* 1.1567 FIRE: 17 13:38:54 -148191.683815* 1.1320 FIRE: 18 13:38:54 -148191.684408* 1.0952 FIRE: 19 13:38:54 -148191.685147* 1.0468 FIRE: 20 13:38:54 -148191.685991* 0.9873 FIRE: 21 13:38:54 -148191.686893* 0.9172 FIRE: 22 13:38:54 -148191.687806* 0.8374 FIRE: 23 13:38:54 -148191.688768* 0.7389 FIRE: 24 13:38:54 -148191.689702* 0.6243 FIRE: 25 13:38:54 -148191.690501* 0.4887 FIRE: 26 13:38:54 -148191.691035* 0.4927 FIRE: 27 13:38:54 -148191.691211* 0.5647 FIRE: 28 13:38:54 -148191.691218* 0.5639 FIRE: 29 13:38:54 -148191.691231* 0.5625 FIRE: 30 13:38:55 -148191.691250* 0.5604 FIRE: 31 13:38:55 -148191.691276* 0.5576 FIRE: 32 13:38:55 -148191.691307* 0.5545 FIRE: 33 13:38:55 -148191.691344* 0.5508 FIRE: 34 13:38:55 -148191.691385* 0.5465 FIRE: 35 13:38:55 -148191.691435* 0.5412 FIRE: 36 13:38:55 -148191.691495* 0.5344 FIRE: 37 13:38:55 -148191.691566* 0.5262 FIRE: 38 13:38:55 -148191.691648* 0.5160 FIRE: 39 13:38:55 -148191.691742* 0.5037 FIRE: 40 13:38:55 -148191.691847* 0.4890 FIRE: 41 13:38:55 -148191.691963* 0.4715 FIRE: 42 13:38:55 -148191.692090* 0.4509 FIRE: 43 13:38:55 -148191.692229* 0.4270 FIRE: 44 13:38:55 -148191.692380* 0.3991 FIRE: 45 13:38:55 -148191.692543* 0.3664 FIRE: 46 13:38:55 -148191.692712* 0.3272 FIRE: 47 13:38:55 -148191.692873* 0.2784 FIRE: 48 13:38:55 -148191.693007* 0.2145 FIRE: 49 13:38:55 -148191.693097* 0.1276 FIRE: 50 13:38:55 -148191.693147* 0.1067 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 74.302804 Iterations: 175 Function evaluations: 380 Loops Limit Exceeded. Structure Unstable.