element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 14:21:40 -1106.929156 28.5171 BFGS: 1 14:21:41 -1106.648821 28.3793 BFGS: 2 14:21:41 -1106.189472 28.2431 BFGS: 3 14:21:41 -1105.613354 28.1084 BFGS: 4 14:21:41 -1104.921760 27.9764 BFGS: 5 14:21:41 -1104.201777 27.8442 BFGS: 6 14:21:41 -1103.416917 27.7137 BFGS: 7 14:21:41 -1102.609375 27.5835 BFGS: 8 14:21:41 -1101.753653 27.4549 BFGS: 9 14:21:41 -1100.888097 27.3265 BFGS: 10 14:21:41 -1099.933559 27.2016 BFGS: 11 14:21:41 -1099.010204 27.0755 BFGS: 12 14:21:41 -1098.087983 26.9495 BFGS: 13 14:21:41 -1097.152206 26.8242 BFGS: 14 14:21:41 -1096.205080 26.6997 BFGS: 15 14:21:41 -1095.248250 26.5759 BFGS: 16 14:21:41 -1094.282763 26.4528 BFGS: 17 14:21:41 -1093.293614 26.3310 BFGS: 18 14:21:41 -1092.314767 26.2093 BFGS: 19 14:21:41 -1091.330912 26.0882 BFGS: 20 14:21:41 -1090.342337 25.9677 BFGS: 21 14:21:41 -1089.350072 25.8479 BFGS: 22 14:21:41 -1088.354316 25.7288 BFGS: 23 14:21:41 -1087.355944 25.6102 BFGS: 24 14:21:41 -1086.338576 25.4930 BFGS: 25 14:21:41 -1085.335689 25.3757 BFGS: 26 14:21:41 -1084.331237 25.2589 BFGS: 27 14:21:42 -1083.308858 25.1435 BFGS: 28 14:21:42 -1082.302052 25.0280 BFGS: 29 14:21:42 -1081.294564 24.9131 BFGS: 30 14:21:42 -1080.286509 24.7987 BFGS: 31 14:21:42 -1079.278083 24.6850 BFGS: 32 14:21:42 -1078.269437 24.5718 BFGS: 33 14:21:42 -1077.260618 24.4592 BFGS: 34 14:21:42 -1076.251856 24.3471 BFGS: 35 14:21:42 -1075.242795 24.2356 BFGS: 36 14:21:42 -1074.234069 24.1247 BFGS: 37 14:21:42 -1073.225930 24.0143 BFGS: 38 14:21:42 -1072.217968 23.9045 BFGS: 39 14:21:42 -1071.185650 23.7962 BFGS: 40 14:21:42 -1070.179081 23.6875 BFGS: 41 14:21:42 -1069.172750 23.5793 BFGS: 42 14:21:42 -1068.167218 23.4717 BFGS: 43 14:21:42 -1067.162091 23.3646 BFGS: 44 14:21:42 -1066.149385 23.2584 BFGS: 45 14:21:43 -1065.095664 23.1543 BFGS: 46 14:21:43 -1064.092446 23.0488 BFGS: 47 14:21:43 -1063.090190 22.9438 BFGS: 48 14:21:43 -1062.088727 22.8393 BFGS: 49 14:21:44 -1061.087866 22.7354 BFGS: 50 14:21:44 -1060.088243 22.6320 BFGS: 51 14:21:44 -1059.072430 22.5297 BFGS: 52 14:21:44 -1058.057622 22.4280 BFGS: 53 14:21:45 -1057.060467 22.3261 BFGS: 54 14:21:45 -1056.064037 22.2248 BFGS: 55 14:21:45 -1055.068707 22.1239 BFGS: 56 14:21:45 -1054.074101 22.0235 BFGS: 57 14:21:45 -1053.080358 21.9237 BFGS: 58 14:21:46 -1052.087689 21.8243 BFGS: 59 14:21:46 -1051.095693 21.7255 BFGS: 60 14:21:46 -1050.104700 21.6271 BFGS: 61 14:21:46 -1049.114465 21.5292 BFGS: 62 14:21:46 -1048.125122 21.4319 BFGS: 63 14:21:46 -1047.136898 21.3350 BFGS: 64 14:21:47 -1046.116233 21.2398 BFGS: 65 14:21:47 -1045.113318 21.1446 BFGS: 66 14:21:47 -1044.127826 21.0491 BFGS: 67 14:21:47 -1043.143155 20.9541 BFGS: 68 14:21:47 -1042.126140 20.8609 BFGS: 69 14:21:48 -1041.126831 20.7675 BFGS: 70 14:21:48 -1040.097334 20.6758 BFGS: 71 14:21:48 -1039.116811 20.5827 BFGS: 72 14:21:48 -1038.132957 20.4902 BFGS: 73 14:21:48 -1037.154411 20.3981 BFGS: 74 14:21:48 -1036.176932 20.3064 BFGS: 75 14:21:48 -1035.200527 20.2151 BFGS: 76 14:21:48 -1034.225184 20.1243 BFGS: 77 14:21:49 -1033.250484 20.0340 BFGS: 78 14:21:49 -1032.276969 19.9441 BFGS: 79 14:21:49 -1031.304335 19.8547 BFGS: 80 14:21:49 -1030.332839 19.7657 BFGS: 81 14:21:49 -1029.362172 19.6772 BFGS: 82 14:21:50 -1028.392594 19.5891 BFGS: 83 14:21:50 -1027.424113 19.5014 BFGS: 84 14:21:50 -1026.456405 19.4142 BFGS: 85 14:21:50 -1025.489615 19.3275 BFGS: 86 14:21:50 -1024.523614 19.2411 BFGS: 87 14:21:51 -1023.558643 19.1553 BFGS: 88 14:21:51 -1022.594767 19.0698 BFGS: 89 14:21:51 -1021.631945 18.9848 BFGS: 90 14:21:51 -1020.670039 18.9002 BFGS: 91 14:21:52 -1019.692424 18.8166 BFGS: 92 14:21:52 -1018.732537 18.7328 BFGS: 93 14:21:52 -1017.773710 18.6495 BFGS: 94 14:21:52 -1016.815693 18.5666 BFGS: 95 14:21:52 -1015.825610 18.4853 BFGS: 96 14:21:53 -1014.869974 18.4032 BFGS: 97 14:21:53 -1013.915452 18.3215 BFGS: 98 14:21:53 -1012.953506 18.2405 BFGS: 99 14:21:53 -1012.000902 18.1597 BFGS: 100 14:21:53 -1011.048988 18.0792 BFGS: 101 14:21:53 -1010.098253 17.9992 BFGS: 102 14:21:53 -1009.148560 17.9195 BFGS: 103 14:21:54 -1008.199866 17.8402 BFGS: 104 14:21:54 -1007.252069 17.7614 BFGS: 105 14:21:54 -1006.305306 17.6829 BFGS: 106 14:21:54 -1005.359656 17.6049 BFGS: 107 14:21:54 -1004.414912 17.5272 BFGS: 108 14:21:54 -1003.437796 17.4511 BFGS: 109 14:21:54 -1002.495165 17.3742 BFGS: 110 14:21:54 -1001.536980 17.2983 BFGS: 111 14:21:55 -1000.580080 17.2228 BFGS: 112 14:21:55 -999.640530 17.1470 BFGS: 113 14:21:55 -998.702113 17.0716 BFGS: 114 14:21:55 -997.748025 16.9972 BFGS: 115 14:21:55 -996.811699 16.9226 BFGS: 116 14:21:55 -995.876191 16.8484 BFGS: 117 14:21:55 -994.925298 16.7751 BFGS: 118 14:21:55 -993.992101 16.7016 BFGS: 119 14:21:55 -993.059839 16.6284 BFGS: 120 14:21:56 -992.128531 16.5557 BFGS: 121 14:21:56 -991.181637 16.4838 BFGS: 122 14:21:56 -990.252341 16.4118 BFGS: 123 14:21:56 -989.323978 16.3401 BFGS: 124 14:21:56 -988.396791 16.2688 BFGS: 125 14:21:56 -987.470472 16.1978 BFGS: 126 14:21:56 -986.545341 16.1272 BFGS: 127 14:21:56 -985.620911 16.0569 BFGS: 128 14:21:56 -984.697792 15.9870 BFGS: 129 14:21:56 -983.775663 15.9175 BFGS: 130 14:21:56 -982.854761 15.8482 BFGS: 131 14:21:56 -981.934572 15.7794 BFGS: 132 14:21:57 -981.015518 15.7109 BFGS: 133 14:21:57 -980.097506 15.6427 BFGS: 134 14:21:57 -979.180561 15.5748 BFGS: 135 14:21:57 -978.264585 15.5073 BFGS: 136 14:21:57 -977.349685 15.4402 BFGS: 137 14:21:57 -976.435867 15.3734 BFGS: 138 14:21:57 -975.506398 15.3074 BFGS: 139 14:21:57 -974.594549 15.2413 BFGS: 140 14:21:57 -973.683895 15.1754 BFGS: 141 14:21:57 -972.774244 15.1099 BFGS: 142 14:21:57 -971.865565 15.0448 BFGS: 143 14:21:57 -970.957825 14.9799 BFGS: 144 14:21:57 -970.051369 14.9154 BFGS: 145 14:21:58 -969.145771 14.8512 BFGS: 146 14:21:58 -968.224885 14.7878 BFGS: 147 14:21:58 -967.304814 14.7248 BFGS: 148 14:21:58 -966.402156 14.6616 BFGS: 149 14:21:58 -965.500600 14.5986 BFGS: 150 14:21:58 -964.600193 14.5360 BFGS: 151 14:21:58 -963.700972 14.4737 BFGS: 152 14:21:58 -962.802369 14.4117 BFGS: 153 14:21:58 -961.905117 14.3500 BFGS: 154 14:21:58 -961.009157 14.2886 BFGS: 155 14:21:58 -960.113993 14.2275 BFGS: 156 14:21:58 -959.220103 14.1667 BFGS: 157 14:21:58 -958.327161 14.1062 BFGS: 158 14:21:59 -957.435391 14.0460 BFGS: 159 14:21:59 -956.544672 13.9861 BFGS: 160 14:21:59 -955.655038 13.9265 BFGS: 161 14:21:59 -954.766536 13.8672 BFGS: 162 14:21:59 -953.878882 13.8082 BFGS: 163 14:21:59 -952.975858 13.7501 BFGS: 164 14:21:59 -952.090531 13.6917 BFGS: 165 14:21:59 -951.189884 13.6341 BFGS: 166 14:21:59 -950.306924 13.5762 BFGS: 167 14:21:59 -949.425059 13.5187 BFGS: 168 14:21:59 -948.544059 13.4614 BFGS: 169 14:21:59 -947.664264 13.4044 BFGS: 170 14:21:59 -946.785479 13.3477 BFGS: 171 14:21:59 -945.907793 13.2912 BFGS: 172 14:21:59 -945.031126 13.2351 BFGS: 173 14:21:59 -944.139136 13.1797 BFGS: 174 14:21:59 -943.256419 13.1244 BFGS: 175 14:22:00 -942.383066 13.0691 BFGS: 176 14:22:00 -941.510834 13.0140 BFGS: 177 14:22:00 -940.623224 12.9598 BFGS: 178 14:22:00 -939.753301 12.9052 BFGS: 179 14:22:00 -938.884356 12.8510 BFGS: 180 14:22:00 -938.016310 12.7970 BFGS: 181 14:22:00 -937.149405 12.7432 BFGS: 182 14:22:00 -936.283716 12.6898 BFGS: 183 14:22:00 -935.419014 12.6366 BFGS: 184 14:22:00 -934.547241 12.5839 BFGS: 185 14:22:00 -933.684802 12.5312 BFGS: 186 14:22:00 -932.823367 12.4788 BFGS: 187 14:22:00 -931.963051 12.4266 BFGS: 188 14:22:00 -931.103842 12.3747 BFGS: 189 14:22:00 -930.245743 12.3231 BFGS: 190 14:22:00 -929.372264 12.2722 BFGS: 191 14:22:01 -928.516096 12.2210 BFGS: 192 14:22:01 -927.660904 12.1701 BFGS: 193 14:22:01 -926.806905 12.1195 BFGS: 194 14:22:01 -925.954046 12.0691 BFGS: 195 14:22:01 -925.102309 12.0189 BFGS: 196 14:22:01 -924.251678 11.9690 BFGS: 197 14:22:01 -923.402095 11.9193 BFGS: 198 14:22:01 -922.520738 11.8709 BFGS: 199 14:22:01 -921.657291 11.8222 BFGS: 200 14:22:01 -920.794906 11.7738 BFGS: 201 14:22:01 -919.933776 11.7256 BFGS: 202 14:22:01 -919.048929 11.6784 BFGS: 203 14:22:01 -918.206402 11.6302 BFGS: 204 14:22:01 -917.323931 11.5835 BFGS: 205 14:22:01 -916.467152 11.5362 BFGS: 206 14:22:02 -915.628024 11.4886 BFGS: 207 14:22:02 -914.790027 11.4413 BFGS: 208 14:22:02 -913.944681 11.3944 BFGS: 209 14:22:02 -913.108926 11.3475 BFGS: 210 14:22:02 -912.274267 11.3009 BFGS: 211 14:22:02 -911.440763 11.2544 BFGS: 212 14:22:02 -910.608240 11.2082 BFGS: 213 14:22:02 -909.776605 11.1622 BFGS: 214 14:22:02 -908.946296 11.1165 BFGS: 215 14:22:02 -908.117055 11.0709 BFGS: 216 14:22:02 -907.288918 11.0256 BFGS: 217 14:22:02 -906.445650 10.9810 BFGS: 218 14:22:02 -905.620016 10.9361 BFGS: 219 14:22:02 -904.795363 10.8914 BFGS: 220 14:22:02 -903.971886 10.8470 BFGS: 221 14:22:02 -903.149292 10.8027 BFGS: 222 14:22:03 -902.327873 10.7587 BFGS: 223 14:22:03 -901.485704 10.7155 BFGS: 224 14:22:03 -900.666660 10.6719 BFGS: 225 14:22:03 -899.848633 10.6285 BFGS: 226 14:22:03 -899.031581 10.5853 BFGS: 227 14:22:03 -898.215749 10.5423 BFGS: 228 14:22:03 -897.400985 10.4995 BFGS: 229 14:22:03 -896.587321 10.4569 BFGS: 230 14:22:03 -895.774736 10.4145 BFGS: 231 14:22:03 -894.946770 10.3729 BFGS: 232 14:22:03 -894.136259 10.3309 BFGS: 233 14:22:03 -893.326835 10.2891 BFGS: 234 14:22:03 -892.518689 10.2475 BFGS: 235 14:22:03 -891.711561 10.2061 BFGS: 236 14:22:03 -890.905403 10.1649 BFGS: 237 14:22:03 -890.100392 10.1239 BFGS: 238 14:22:03 -889.296438 10.0831 BFGS: 239 14:22:04 -888.489573 10.0427 BFGS: 240 14:22:04 -887.671506 10.0028 BFGS: 241 14:22:04 -886.870973 9.9625 BFGS: 242 14:22:04 -886.071696 9.9225 BFGS: 243 14:22:04 -885.273331 9.8827 BFGS: 244 14:22:04 -884.475936 9.8430 BFGS: 245 14:22:04 -883.675524 9.4458 BFGS: 246 14:22:04 -882.894577 9.4072 BFGS: 247 14:22:04 -882.116991 9.7251 BFGS: 248 14:22:04 -881.342340 9.6861 BFGS: 249 14:22:04 -880.561983 9.2925 BFGS: 250 14:22:04 -879.797832 9.2546 BFGS: 251 14:22:04 -879.030885 9.2169 BFGS: 252 14:22:04 -878.261758 9.1794 BFGS: 253 14:22:04 -877.491210 9.1421 BFGS: 254 14:22:04 -876.723345 9.4560 BFGS: 255 14:22:05 -875.952828 9.0680 BFGS: 256 14:22:05 -875.195730 9.0312 BFGS: 257 14:22:05 -874.439894 9.3434 BFGS: 258 14:22:05 -873.678441 8.9581 BFGS: 259 14:22:05 -872.911988 8.9223 BFGS: 260 14:22:05 -872.163047 9.2329 BFGS: 261 14:22:05 -871.406375 8.8503 BFGS: 262 14:22:05 -870.660312 8.8145 BFGS: 263 14:22:05 -869.894011 8.7794 BFGS: 264 14:22:05 -869.133640 8.7443 BFGS: 265 14:22:05 -868.379286 8.7091 BFGS: 266 14:22:05 -867.623363 8.6740 BFGS: 267 14:22:05 -866.865877 8.6391 BFGS: 268 14:22:06 -866.107589 8.6044 BFGS: 269 14:22:06 -865.348545 8.5699 BFGS: 270 14:22:06 -864.588858 8.5355 BFGS: 271 14:22:06 -863.833278 8.8400 BFGS: 272 14:22:06 -863.076551 8.8052 BFGS: 273 14:22:06 -862.314914 8.4334 BFGS: 274 14:22:06 -861.563701 8.3997 BFGS: 275 14:22:06 -860.811437 8.3661 BFGS: 276 14:22:06 -860.058370 8.3327 BFGS: 277 14:22:06 -859.305122 8.2995 BFGS: 278 14:22:06 -858.551570 8.2664 BFGS: 279 14:22:06 -857.797924 8.2335 BFGS: 280 14:22:06 -857.044356 8.2007 BFGS: 281 14:22:07 -856.291102 8.1681 BFGS: 282 14:22:07 -855.537987 8.1357 BFGS: 283 14:22:07 -854.785337 8.1033 BFGS: 284 14:22:07 -854.016769 8.0717 BFGS: 285 14:22:07 -853.265096 8.0397 BFGS: 286 14:22:07 -852.513984 8.0078 BFGS: 287 14:22:07 -851.767792 8.3034 BFGS: 288 14:22:07 -851.016858 7.9446 BFGS: 289 14:22:07 -850.278731 8.2391 BFGS: 290 14:22:07 -849.534440 7.8819 BFGS: 291 14:22:07 -848.773755 7.8515 BFGS: 292 14:22:07 -848.037040 7.8206 BFGS: 293 14:22:07 -847.299810 7.7897 BFGS: 294 14:22:07 -846.562446 7.7591 BFGS: 295 14:22:07 -845.829520 8.0503 BFGS: 296 14:22:07 -845.089738 7.6981 BFGS: 297 14:22:07 -844.357537 7.6679 BFGS: 298 14:22:08 -843.625227 7.6378 BFGS: 299 14:22:08 -842.892701 7.6078 BFGS: 300 14:22:08 -842.160278 7.5780 BFGS: 301 14:22:08 -841.427945 7.5483 BFGS: 302 14:22:08 -840.695787 7.5187 BFGS: 303 14:22:08 -839.947828 7.4898 BFGS: 304 14:22:08 -839.216785 7.4605 BFGS: 305 14:22:08 -838.485903 7.4313 BFGS: 306 14:22:08 -837.755761 7.4023 BFGS: 307 14:22:08 -837.031225 7.7765 BFGS: 308 14:22:08 -836.299532 7.3447 BFGS: 309 14:22:08 -835.576426 7.3161 BFGS: 310 14:22:08 -834.853448 7.2876 BFGS: 311 14:22:08 -834.130613 7.2592 BFGS: 312 14:22:09 -833.391917 7.2315 BFGS: 313 14:22:09 -832.670185 7.2034 BFGS: 314 14:22:09 -831.948775 7.1754 BFGS: 315 14:22:09 -831.227927 7.1476 BFGS: 316 14:22:09 -830.507892 7.1198 BFGS: 317 14:22:09 -829.788457 7.0922 BFGS: 318 14:22:09 -829.074544 7.4490 BFGS: 319 14:22:09 -828.358041 7.4200 BFGS: 320 14:22:09 -827.642074 7.3911 BFGS: 321 14:22:10 -826.921990 6.9831 BFGS: 322 14:22:10 -826.209699 6.9561 BFGS: 323 14:22:10 -825.497871 6.9293 BFGS: 324 14:22:10 -824.786643 6.9026 BFGS: 325 14:22:10 -824.080819 7.2488 BFGS: 326 14:22:10 -823.367060 6.8495 BFGS: 327 14:22:10 -822.660638 6.8231 BFGS: 328 14:22:10 -821.959286 7.1650 BFGS: 329 14:22:10 -821.249791 6.7708 BFGS: 330 14:22:10 -820.547210 6.7448 BFGS: 331 14:22:10 -819.828348 6.7194 BFGS: 332 14:22:11 -819.126418 6.6936 BFGS: 333 14:22:11 -818.424964 6.6680 BFGS: 334 14:22:11 -817.724125 6.6424 BFGS: 335 14:22:11 -817.028585 6.9745 BFGS: 336 14:22:11 -816.329317 6.9477 BFGS: 337 14:22:11 -815.626241 6.5665 BFGS: 338 14:22:11 -814.929698 6.5414 BFGS: 339 14:22:11 -814.238371 6.8680 BFGS: 340 14:22:11 -813.538865 6.4916 BFGS: 341 14:22:11 -812.845504 6.4669 BFGS: 342 14:22:11 -812.152827 6.4423 BFGS: 343 14:22:11 -811.460760 6.4177 BFGS: 344 14:22:12 -810.773887 6.7377 BFGS: 345 14:22:12 -810.079448 6.7121 BFGS: 346 14:22:12 -809.384924 6.3449 BFGS: 347 14:22:12 -808.696748 6.3208 BFGS: 348 14:22:12 -808.009196 6.2969 BFGS: 349 14:22:12 -807.326945 6.6104 BFGS: 350 14:22:12 -806.636641 6.2492 BFGS: 351 14:22:12 -805.952053 6.2255 BFGS: 352 14:22:12 -805.268378 6.2020 BFGS: 353 14:22:12 -804.585339 6.1785 BFGS: 354 14:22:12 -803.903137 6.1552 BFGS: 355 14:22:12 -803.221811 6.1319 BFGS: 356 14:22:12 -802.541169 6.1087 BFGS: 357 14:22:12 -801.861329 6.0857 BFGS: 358 14:22:13 -801.182539 6.0627 BFGS: 359 14:22:13 -800.488168 6.0403 BFGS: 360 14:22:13 -799.811110 6.0175 BFGS: 361 14:22:13 -799.135040 5.9948 BFGS: 362 14:22:13 -798.459819 5.9722 BFGS: 363 14:22:13 -797.790245 6.2689 BFGS: 364 14:22:13 -797.112511 5.9274 BFGS: 365 14:22:13 -796.440607 5.9051 BFGS: 366 14:22:13 -795.769605 5.8829 BFGS: 367 14:22:13 -795.104250 6.1751 BFGS: 368 14:22:13 -794.430593 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0.0000 BFGS: 9722 14:26:03 -477.158969 0.0000 BFGS: 9723 14:26:03 -477.158971 0.0000 BFGS: 9724 14:26:03 -477.158971 0.0000 BFGS: 9725 14:26:03 -477.158971 0.0000 BFGS: 9726 14:26:03 -477.158969 0.0000 BFGS: 9727 14:26:03 -477.158971 0.0000 BFGS: 9728 14:26:03 -477.158971 0.0000 BFGS: 9729 14:26:03 -477.158971 0.0000 BFGS: 9730 14:26:03 -477.158969 0.0000 BFGS: 9731 14:26:03 -477.158972 0.0000 BFGS: 9732 14:26:03 -477.158971 0.0000 BFGS: 9733 14:26:03 -477.158969 0.0000 BFGS: 9734 14:26:03 -477.158971 0.0000 BFGS: 9735 14:26:03 -477.158971 0.0000 BFGS: 9736 14:26:03 -477.158971 0.0000 BFGS: 9737 14:26:03 -477.158969 0.0000 BFGS: 9738 14:26:03 -477.158971 0.0000 BFGS: 9739 14:26:03 -477.158971 0.0000 BFGS: 9740 14:26:03 -477.158971 0.0000 BFGS: 9741 14:26:03 -477.158969 0.0000 BFGS: 9742 14:26:03 -477.158971 0.0000 BFGS: 9743 14:26:03 -477.158971 0.0000 BFGS: 9744 14:26:03 -477.158971 0.0000 BFGS: 9745 14:26:03 -477.158969 0.0000 BFGS: 9746 14:26:03 -477.158971 0.0000 BFGS: 9747 14:26:03 -477.158971 0.0000 BFGS: 9748 14:26:03 -477.158971 0.0000 BFGS: 9749 14:26:04 -477.158969 0.0000 BFGS: 9750 14:26:04 -477.158971 0.0000 BFGS: 9751 14:26:04 -477.158971 0.0000 BFGS: 9752 14:26:04 -477.158971 0.0000 BFGS: 9753 14:26:04 -477.158969 0.0000 BFGS: 9754 14:26:04 -477.158971 0.0000 BFGS: 9755 14:26:04 -477.158971 0.0000 BFGS: 9756 14:26:04 -477.158971 0.0000 BFGS: 9757 14:26:04 -477.158969 0.0000 BFGS: 9758 14:26:04 -477.158972 0.0000 BFGS: 9759 14:26:04 -477.158971 0.0000 BFGS: 9760 14:26:04 -477.158969 0.0000 BFGS: 9761 14:26:04 -477.158971 0.0000 BFGS: 9762 14:26:04 -477.158971 0.0000 BFGS: 9763 14:26:04 -477.158971 0.0000 BFGS: 9764 14:26:04 -477.158971 0.0000 BFGS: 9765 14:26:04 -477.158969 0.0000 BFGS: 9766 14:26:04 -477.158971 0.0000 BFGS: 9767 14:26:04 -477.158971 0.0000 BFGS: 9768 14:26:04 -477.158971 0.0000 BFGS: 9769 14:26:04 -477.158969 0.0000 BFGS: 9770 14:26:04 -477.158971 0.0000 BFGS: 9771 14:26:04 -477.158971 0.0000 BFGS: 9772 14:26:04 -477.158971 0.0000 BFGS: 9773 14:26:04 -477.158969 0.0000 BFGS: 9774 14:26:04 -477.158971 0.0000 BFGS: 9775 14:26:04 -477.158971 0.0000 BFGS: 9776 14:26:04 -477.158971 0.0000 BFGS: 9777 14:26:04 -477.158969 0.0000 BFGS: 9778 14:26:04 -477.158971 0.0000 BFGS: 9779 14:26:04 -477.158971 0.0000 BFGS: 9780 14:26:04 -477.158971 0.0000 BFGS: 9781 14:26:04 -477.158969 0.0000 BFGS: 9782 14:26:04 -477.158971 0.0000 BFGS: 9783 14:26:04 -477.158971 0.0000 BFGS: 9784 14:26:04 -477.158971 0.0000 BFGS: 9785 14:26:04 -477.158969 0.0000 BFGS: 9786 14:26:04 -477.158972 0.0000 BFGS: 9787 14:26:04 -477.158971 0.0000 BFGS: 9788 14:26:04 -477.158969 0.0000 BFGS: 9789 14:26:04 -477.158971 0.0000 BFGS: 9790 14:26:04 -477.158971 0.0000 BFGS: 9791 14:26:04 -477.158971 0.0000 BFGS: 9792 14:26:04 -477.158969 0.0000 BFGS: 9793 14:26:04 -477.158971 0.0000 BFGS: 9794 14:26:04 -477.158971 0.0000 BFGS: 9795 14:26:04 -477.158971 0.0000 BFGS: 9796 14:26:04 -477.158969 0.0000 BFGS: 9797 14:26:04 -477.158971 0.0000 BFGS: 9798 14:26:04 -477.158971 0.0000 BFGS: 9799 14:26:04 -477.158971 0.0000 BFGS: 9800 14:26:04 -477.158969 0.0000 BFGS: 9801 14:26:04 -477.158971 0.0000 BFGS: 9802 14:26:04 -477.158971 0.0000 BFGS: 9803 14:26:04 -477.158971 0.0000 BFGS: 9804 14:26:05 -477.158969 0.0000 BFGS: 9805 14:26:05 -477.158971 0.0000 BFGS: 9806 14:26:05 -477.158971 0.0000 BFGS: 9807 14:26:05 -477.158971 0.0000 BFGS: 9808 14:26:05 -477.158969 0.0000 BFGS: 9809 14:26:05 -477.158971 0.0000 BFGS: 9810 14:26:05 -477.158971 0.0000 BFGS: 9811 14:26:05 -477.158971 0.0000 BFGS: 9812 14:26:05 -477.158969 0.0000 BFGS: 9813 14:26:05 -477.158972 0.0000 BFGS: 9814 14:26:05 -477.158971 0.0000 BFGS: 9815 14:26:05 -477.158971 0.0000 BFGS: 9816 14:26:05 -477.158969 0.0000 BFGS: 9817 14:26:05 -477.158971 0.0000 BFGS: 9818 14:26:05 -477.158971 0.0000 BFGS: 9819 14:26:05 -477.158971 0.0000 BFGS: 9820 14:26:05 -477.158969 0.0000 BFGS: 9821 14:26:05 -477.158971 0.0000 BFGS: 9822 14:26:05 -477.158971 0.0000 BFGS: 9823 14:26:05 -477.158971 0.0000 BFGS: 9824 14:26:05 -477.158969 0.0000 BFGS: 9825 14:26:05 -477.158971 0.0000 BFGS: 9826 14:26:05 -477.158971 0.0000 BFGS: 9827 14:26:05 -477.158971 0.0000 BFGS: 9828 14:26:05 -477.158969 0.0000 BFGS: 9829 14:26:05 -477.158971 0.0000 BFGS: 9830 14:26:05 -477.158971 0.0000 BFGS: 9831 14:26:05 -477.158971 0.0000 BFGS: 9832 14:26:05 -477.158969 0.0000 BFGS: 9833 14:26:05 -477.158971 0.0000 BFGS: 9834 14:26:05 -477.158971 0.0000 BFGS: 9835 14:26:05 -477.158971 0.0000 BFGS: 9836 14:26:05 -477.158969 0.0000 BFGS: 9837 14:26:05 -477.158971 0.0000 BFGS: 9838 14:26:05 -477.158971 0.0000 BFGS: 9839 14:26:05 -477.158971 0.0000 BFGS: 9840 14:26:05 -477.158969 0.0000 BFGS: 9841 14:26:05 -477.158972 0.0000 BFGS: 9842 14:26:05 -477.158971 0.0000 BFGS: 9843 14:26:05 -477.158971 0.0000 BFGS: 9844 14:26:05 -477.158969 0.0000 BFGS: 9845 14:26:05 -477.158971 0.0000 BFGS: 9846 14:26:05 -477.158971 0.0000 BFGS: 9847 14:26:05 -477.158971 0.0000 BFGS: 9848 14:26:05 -477.158969 0.0000 BFGS: 9849 14:26:05 -477.158971 0.0000 BFGS: 9850 14:26:05 -477.158971 0.0000 BFGS: 9851 14:26:05 -477.158971 0.0000 BFGS: 9852 14:26:05 -477.158969 0.0000 BFGS: 9853 14:26:05 -477.158971 0.0000 BFGS: 9854 14:26:05 -477.158971 0.0000 BFGS: 9855 14:26:05 -477.158971 0.0000 BFGS: 9856 14:26:05 -477.158969 0.0000 BFGS: 9857 14:26:05 -477.158971 0.0000 BFGS: 9858 14:26:05 -477.158971 0.0000 BFGS: 9859 14:26:05 -477.158971 0.0000 BFGS: 9860 14:26:06 -477.158969 0.0000 BFGS: 9861 14:26:06 -477.158971 0.0000 BFGS: 9862 14:26:06 -477.158971 0.0000 BFGS: 9863 14:26:06 -477.158971 0.0000 BFGS: 9864 14:26:06 -477.158969 0.0000 BFGS: 9865 14:26:06 -477.158971 0.0000 BFGS: 9866 14:26:06 -477.158971 0.0000 BFGS: 9867 14:26:06 -477.158971 0.0000 BFGS: 9868 14:26:06 -477.158970 0.0000 BFGS: 9869 14:26:06 -477.158971 0.0000 BFGS: 9870 14:26:06 -477.158971 0.0000 BFGS: 9871 14:26:06 -477.158969 0.0000 BFGS: 9872 14:26:06 -477.158971 0.0000 BFGS: 9873 14:26:06 -477.158971 0.0000 BFGS: 9874 14:26:06 -477.158971 0.0000 BFGS: 9875 14:26:06 -477.158969 0.0000 BFGS: 9876 14:26:06 -477.158971 0.0000 BFGS: 9877 14:26:06 -477.158971 0.0000 BFGS: 9878 14:26:06 -477.158971 0.0000 BFGS: 9879 14:26:06 -477.158969 0.0000 BFGS: 9880 14:26:06 -477.158971 0.0000 BFGS: 9881 14:26:06 -477.158971 0.0000 BFGS: 9882 14:26:06 -477.158971 0.0000 BFGS: 9883 14:26:06 -477.158969 0.0000 BFGS: 9884 14:26:06 -477.158971 0.0000 BFGS: 9885 14:26:06 -477.158971 0.0000 BFGS: 9886 14:26:06 -477.158971 0.0000 BFGS: 9887 14:26:06 -477.158969 0.0000 BFGS: 9888 14:26:06 -477.158971 0.0000 BFGS: 9889 14:26:06 -477.158971 0.0000 BFGS: 9890 14:26:06 -477.158971 0.0000 BFGS: 9891 14:26:06 -477.158969 0.0000 BFGS: 9892 14:26:06 -477.158971 0.0000 BFGS: 9893 14:26:06 -477.158971 0.0000 BFGS: 9894 14:26:06 -477.158971 0.0000 BFGS: 9895 14:26:06 -477.158969 0.0000 BFGS: 9896 14:26:06 -477.158972 0.0000 BFGS: 9897 14:26:06 -477.158971 0.0000 BFGS: 9898 14:26:06 -477.158971 0.0000 BFGS: 9899 14:26:06 -477.158969 0.0000 BFGS: 9900 14:26:06 -477.158971 0.0000 BFGS: 9901 14:26:06 -477.158971 0.0000 BFGS: 9902 14:26:06 -477.158969 0.0000 BFGS: 9903 14:26:06 -477.158971 0.0000 BFGS: 9904 14:26:06 -477.158971 0.0000 BFGS: 9905 14:26:06 -477.158971 0.0000 BFGS: 9906 14:26:06 -477.158969 0.0000 BFGS: 9907 14:26:06 -477.158971 0.0000 BFGS: 9908 14:26:06 -477.158971 0.0000 BFGS: 9909 14:26:06 -477.158971 0.0000 BFGS: 9910 14:26:06 -477.158969 0.0000 BFGS: 9911 14:26:06 -477.158971 0.0000 BFGS: 9912 14:26:06 -477.158971 0.0000 BFGS: 9913 14:26:06 -477.158971 0.0000 BFGS: 9914 14:26:06 -477.158969 0.0000 BFGS: 9915 14:26:06 -477.158971 0.0000 BFGS: 9916 14:26:07 -477.158971 0.0000 BFGS: 9917 14:26:07 -477.158971 0.0000 BFGS: 9918 14:26:07 -477.158969 0.0000 BFGS: 9919 14:26:07 -477.158971 0.0000 BFGS: 9920 14:26:07 -477.158971 0.0000 BFGS: 9921 14:26:07 -477.158971 0.0000 BFGS: 9922 14:26:07 -477.158969 0.0000 BFGS: 9923 14:26:07 -477.158971 0.0000 BFGS: 9924 14:26:07 -477.158972 0.0000 BFGS: 9925 14:26:07 -477.158971 0.0000 BFGS: 9926 14:26:07 -477.158969 0.0000 BFGS: 9927 14:26:07 -477.158971 0.0000 BFGS: 9928 14:26:07 -477.158971 0.0000 BFGS: 9929 14:26:07 -477.158971 0.0000 BFGS: 9930 14:26:07 -477.158969 0.0000 BFGS: 9931 14:26:07 -477.158971 0.0000 BFGS: 9932 14:26:07 -477.158971 0.0000 BFGS: 9933 14:26:07 -477.158971 0.0000 BFGS: 9934 14:26:07 -477.158969 0.0000 BFGS: 9935 14:26:07 -477.158971 0.0000 BFGS: 9936 14:26:07 -477.158971 0.0000 BFGS: 9937 14:26:07 -477.158971 0.0000 BFGS: 9938 14:26:07 -477.158969 0.0000 BFGS: 9939 14:26:07 -477.158971 0.0000 BFGS: 9940 14:26:07 -477.158971 0.0000 BFGS: 9941 14:26:07 -477.158971 0.0000 BFGS: 9942 14:26:07 -477.158969 0.0000 BFGS: 9943 14:26:07 -477.158971 0.0000 BFGS: 9944 14:26:07 -477.158971 0.0000 BFGS: 9945 14:26:07 -477.158971 0.0000 BFGS: 9946 14:26:07 -477.158969 0.0000 BFGS: 9947 14:26:07 -477.158971 0.0000 BFGS: 9948 14:26:07 -477.158971 0.0000 BFGS: 9949 14:26:07 -477.158971 0.0000 BFGS: 9950 14:26:07 -477.158969 0.0000 BFGS: 9951 14:26:07 -477.158972 0.0000 BFGS: 9952 14:26:07 -477.158971 0.0000 BFGS: 9953 14:26:07 -477.158971 0.0000 BFGS: 9954 14:26:07 -477.158969 0.0000 BFGS: 9955 14:26:07 -477.158971 0.0000 BFGS: 9956 14:26:07 -477.158971 0.0000 BFGS: 9957 14:26:07 -477.158969 0.0000 BFGS: 9958 14:26:07 -477.158971 0.0000 BFGS: 9959 14:26:07 -477.158971 0.0000 BFGS: 9960 14:26:07 -477.158971 0.0000 BFGS: 9961 14:26:07 -477.158969 0.0000 BFGS: 9962 14:26:07 -477.158971 0.0000 BFGS: 9963 14:26:07 -477.158971 0.0000 BFGS: 9964 14:26:07 -477.158971 0.0000 BFGS: 9965 14:26:07 -477.158969 0.0000 BFGS: 9966 14:26:07 -477.158971 0.0000 BFGS: 9967 14:26:07 -477.158971 0.0000 BFGS: 9968 14:26:07 -477.158971 0.0000 BFGS: 9969 14:26:07 -477.158969 0.0000 BFGS: 9970 14:26:07 -477.158971 0.0000 BFGS: 9971 14:26:07 -477.158971 0.0000 BFGS: 9972 14:26:08 -477.158971 0.0000 BFGS: 9973 14:26:08 -477.158969 0.0000 BFGS: 9974 14:26:08 -477.158971 0.0000 BFGS: 9975 14:26:08 -477.158971 0.0000 BFGS: 9976 14:26:08 -477.158971 0.0000 BFGS: 9977 14:26:08 -477.158969 0.0000 BFGS: 9978 14:26:08 -477.158971 0.0000 BFGS: 9979 14:26:08 -477.158972 0.0000 BFGS: 9980 14:26:08 -477.158971 0.0000 BFGS: 9981 14:26:08 -477.158969 0.0000 BFGS: 9982 14:26:08 -477.158971 0.0000 BFGS: 9983 14:26:08 -477.158971 0.0000 BFGS: 9984 14:26:08 -477.158971 0.0000 BFGS: 9985 14:26:08 -477.158969 0.0000 BFGS: 9986 14:26:08 -477.158971 0.0000 BFGS: 9987 14:26:08 -477.158971 0.0000 BFGS: 9988 14:26:08 -477.158971 0.0000 BFGS: 9989 14:26:08 -477.158969 0.0000 BFGS: 9990 14:26:08 -477.158971 0.0000 BFGS: 9991 14:26:08 -477.158971 0.0000 BFGS: 9992 14:26:08 -477.158971 0.0000 BFGS: 9993 14:26:08 -477.158969 0.0000 BFGS: 9994 14:26:08 -477.158971 0.0000 BFGS: 9995 14:26:08 -477.158971 0.0000 BFGS: 9996 14:26:08 -477.158971 0.0000 BFGS: 9997 14:26:08 -477.158969 0.0000 BFGS: 9998 14:26:08 -477.158971 0.0000 BFGS: 9999 14:26:08 -477.158971 0.0000 BFGS: 10000 14:26:08 -477.158971 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.5638011236396418e-08 eV/Angstrom Maximum stress component: 4.177119338602329e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.75347083e-01 6.75347083e-01 6.75347083e-01] [3.24652917e-01 3.24652917e-01 6.75347083e-01] [3.24652917e-01 6.75347083e-01 3.24652917e-01] [6.75347083e-01 3.24652917e-01 3.24652917e-01] [1.75347083e-01 1.75347083e-01 8.24652917e-01] [8.24652917e-01 8.24652917e-01 8.24652917e-01] [1.75347083e-01 8.24652917e-01 1.75347083e-01] [8.24652917e-01 1.75347083e-01 1.75347083e-01] [3.24652917e-01 3.24652917e-01 3.24652917e-01] [6.75347083e-01 6.75347083e-01 3.24652917e-01] [6.75347083e-01 3.24652917e-01 6.75347083e-01] [3.24652917e-01 6.75347083e-01 6.75347083e-01] [8.24652917e-01 8.24652917e-01 1.75347083e-01] [1.75347083e-01 1.75347083e-01 1.75347083e-01] [8.24652917e-01 1.75347083e-01 8.24652917e-01] [1.75347083e-01 8.24652917e-01 8.24652917e-01] [4.11062341e-33 3.34115480e-01 1.06903322e-01] [2.30260722e-33 6.65884520e-01 1.06903322e-01] [0.00000000e+00 3.34115480e-01 8.93096678e-01] [0.00000000e+00 6.65884520e-01 8.93096678e-01] [1.06903322e-01 4.01838793e-33 3.34115480e-01] [1.06903322e-01 4.03506174e-33 6.65884520e-01] [8.93096678e-01 0.00000000e+00 3.34115480e-01] [8.93096678e-01 0.00000000e+00 6.65884520e-01] [3.34115480e-01 1.06903322e-01 3.94335579e-33] [6.65884520e-01 1.06903322e-01 2.50107133e-33] [3.34115480e-01 8.93096678e-01 0.00000000e+00] [6.65884520e-01 8.93096678e-01 0.00000000e+00] [8.34115480e-01 5.00000000e-01 3.93096678e-01] [1.65884520e-01 5.00000000e-01 3.93096678e-01] [8.34115480e-01 5.00000000e-01 6.06903322e-01] [1.65884520e-01 5.00000000e-01 6.06903322e-01] [5.00000000e-01 6.06903322e-01 1.65884520e-01] [5.00000000e-01 6.06903322e-01 8.34115480e-01] [5.00000000e-01 3.93096678e-01 1.65884520e-01] [5.00000000e-01 3.93096678e-01 8.34115480e-01] [6.06903322e-01 8.34115480e-01 5.00000000e-01] [6.06903322e-01 1.65884520e-01 5.00000000e-01] [3.93096678e-01 8.34115480e-01 5.00000000e-01] [3.93096678e-01 1.65884520e-01 5.00000000e-01]] cellpar = Cell([[23.10125973168874, 6.183245073646785e-31, 7.102601123383866e-32], [5.685026962318738e-31, 23.10125973168874, 8.565856932378359e-18], [-6.531559453802908e-32, 8.565856932379451e-18, 23.10125973168874]]) forces = [[ 1.89830007e-31 -3.79660014e-31 3.79660014e-31] [-1.89830007e-31 -5.08095865e-63 -5.83642120e-64] [ 3.79660014e-31 1.89830007e-31 -3.79660014e-31] [-4.67155783e-63 -1.89830007e-31 -7.03882256e-50] [-1.89830007e-31 3.79660014e-31 1.40776451e-49] [-1.89830007e-31 -1.40776451e-49 -3.79660014e-31] [ 4.31726501e-09 4.31726501e-09 4.31726501e-09] [-4.31726501e-09 -4.31726501e-09 4.31726501e-09] [-4.31726501e-09 4.31726501e-09 -4.31726501e-09] [ 4.31726501e-09 -4.31726501e-09 -4.31726501e-09] [ 4.31726501e-09 4.31726501e-09 -4.31726501e-09] [-4.31726501e-09 -4.31726501e-09 -4.31726501e-09] [ 4.31726501e-09 -4.31726501e-09 4.31726501e-09] [-4.31726501e-09 4.31726501e-09 4.31726501e-09] [-4.31726501e-09 -4.31726501e-09 -4.31726501e-09] [ 4.31726501e-09 4.31726501e-09 -4.31726501e-09] [ 4.31726501e-09 -4.31726501e-09 4.31726501e-09] [-4.31726501e-09 4.31726501e-09 4.31726501e-09] [-4.31726501e-09 -4.31726501e-09 4.31726501e-09] [ 4.31726501e-09 4.31726501e-09 4.31726501e-09] [-4.31726501e-09 4.31726501e-09 -4.31726501e-09] [ 4.31726501e-09 -4.31726501e-09 -4.31726501e-09] [ 3.29122271e-40 1.51706318e-08 1.56380112e-08] [ 1.89830006e-31 -1.51706318e-08 1.56380112e-08] [-5.69490020e-31 1.51706318e-08 -1.56380112e-08] [ 3.79660013e-31 -1.51706318e-08 -1.56380112e-08] [ 1.56380112e-08 5.62502122e-27 1.51706318e-08] [ 1.56380112e-08 -5.62483139e-27 -1.51706318e-08] [-1.56380112e-08 5.62483139e-27 1.51706318e-08] [-1.56380112e-08 -5.62578054e-27 -1.51706318e-08] [ 1.51706318e-08 1.56380112e-08 5.79832369e-27] [-1.51706318e-08 1.56380112e-08 5.79813386e-27] [ 1.51706318e-08 -1.56380112e-08 -5.79889318e-27] [-1.51706318e-08 -1.56380112e-08 -5.79832369e-27] [ 1.51706318e-08 -5.79851352e-27 -1.56380112e-08] [-1.51706318e-08 -5.79851352e-27 -1.56380112e-08] [ 1.51706318e-08 5.79851352e-27 1.56380112e-08] [-1.51706318e-08 5.79851352e-27 1.56380112e-08] [-3.79660013e-31 1.56380112e-08 -1.51706318e-08] [ 3.41945539e-40 1.56380112e-08 1.51706318e-08] [-3.41945539e-40 -1.56380112e-08 -1.51706318e-08] [-3.79660014e-31 -1.56380112e-08 1.51706318e-08] [ 1.56380112e-08 1.51706318e-08 5.62483139e-27] [ 1.56380112e-08 -1.51706318e-08 -5.62483139e-27] [-1.56380112e-08 1.51706318e-08 5.62521105e-27] [-1.56380112e-08 -1.51706318e-08 -5.62521105e-27]] stress = [4.17711934e-11 4.17711934e-11 4.17711934e-11 1.94151995e-30 1.23182173e-34 9.15644036e-53] energy per atom = -10.37302110619057 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0