element(s): ['Mo', 'Se'] AFLOW prototype label: A3B4_hR14_148_f_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7669917', '1.165296', '0.2159915', '0.22839732', '0.41233916', '0.54412177', '0.38390483', '0.12651742', '0.74132724'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Se', 'Se'] representative atom coordinates = [[0.83344457 0.85083098 0.39495275] [0. 0. 0.2159915 ] [0.966655 0.67592259 0.41724983]] spacegroup = 148 cell = [[9.767, 0, 0], [-4.8835, 8.4584701187626, 0], [0, 0, 11.3814]] ========================================= Step Time Energy fmax BFGS: 0 12:17:44 -566.798319 116.711406 BFGS: 1 12:17:44 -651.599932 63.153473 BFGS: 2 12:17:45 -682.710845 53.810152 BFGS: 3 12:17:46 -707.764287 44.582939 BFGS: 4 12:17:46 -729.738003 34.735519 BFGS: 5 12:17:47 -746.209640 27.608746 BFGS: 6 12:17:47 -755.945785 23.321809 BFGS: 7 12:17:48 -762.507368 20.318675 BFGS: 8 12:17:49 -767.524695 18.058238 BFGS: 9 12:17:49 -771.502673 16.311029 BFGS: 10 12:17:50 -774.844291 14.914035 BFGS: 11 12:17:51 -777.766385 13.766270 BFGS: 12 12:17:51 -780.400604 12.810615 BFGS: 13 12:17:52 -782.833531 12.000220 BFGS: 14 12:17:52 -785.117762 11.313488 BFGS: 15 12:17:53 -787.299080 10.723519 BFGS: 16 12:17:54 -789.409841 10.215920 BFGS: 17 12:17:54 -791.473691 9.773845 BFGS: 18 12:17:55 -793.519382 9.375023 BFGS: 19 12:17:56 -795.556584 9.038072 BFGS: 20 12:17:56 -797.595563 8.754242 BFGS: 21 12:17:57 -799.645867 8.513979 BFGS: 22 12:17:57 -801.717010 8.315616 BFGS: 23 12:17:58 -803.821851 8.149869 BFGS: 24 12:17:58 -805.967562 8.330169 BFGS: 25 12:17:59 -808.163942 8.597531 BFGS: 26 12:18:00 -810.420307 8.875773 BFGS: 27 12:18:00 -812.741622 9.164067 BFGS: 28 12:18:01 -815.132471 9.468585 BFGS: 29 12:18:01 -817.596028 9.778353 BFGS: 30 12:18:02 -820.140147 10.096582 BFGS: 31 12:18:03 -822.760596 10.427304 BFGS: 32 12:18:03 -825.457741 10.769701 BFGS: 33 12:18:04 -828.223780 11.104398 BFGS: 34 12:18:04 -831.060425 11.442082 BFGS: 35 12:18:05 -833.960219 11.788974 BFGS: 36 12:18:06 -836.913732 12.133773 BFGS: 37 12:18:06 -839.907642 12.460924 BFGS: 38 12:18:07 -842.934263 12.779527 BFGS: 39 12:18:07 -845.979550 13.086368 BFGS: 40 12:18:08 -849.027224 13.377799 BFGS: 41 12:18:09 -852.060494 13.650444 BFGS: 42 12:18:09 -855.061569 13.900850 BFGS: 43 12:18:10 -858.012438 14.127889 BFGS: 44 12:18:11 -860.896423 14.323461 BFGS: 45 12:18:11 -863.675254 14.482062 BFGS: 46 12:18:12 -866.376080 14.613714 BFGS: 47 12:18:12 -868.994776 14.729493 BFGS: 48 12:18:13 -871.526675 14.813320 BFGS: 49 12:18:14 -873.974223 14.874417 BFGS: 50 12:18:14 -876.337771 14.914021 BFGS: 51 12:18:15 -878.618178 14.933332 BFGS: 52 12:18:16 -880.817276 14.937797 BFGS: 53 12:18:16 -882.936922 14.921583 BFGS: 54 12:18:17 -884.979819 14.890476 BFGS: 55 12:18:18 -886.949698 14.843527 BFGS: 56 12:18:18 -888.846943 14.782556 BFGS: 57 12:18:19 -890.674720 14.709234 BFGS: 58 12:18:19 -892.435651 14.624831 BFGS: 59 12:18:20 -894.132690 14.535599 BFGS: 60 12:18:21 -895.767539 14.432689 BFGS: 61 12:18:21 -897.343375 14.321969 BFGS: 62 12:18:22 -898.862559 14.204760 BFGS: 63 12:18:23 -900.329250 14.081430 BFGS: 64 12:18:23 -901.743350 13.952474 BFGS: 65 12:18:24 -903.108432 13.821602 BFGS: 66 12:18:25 -904.427164 13.683762 BFGS: 67 12:18:25 -905.703050 13.565977 BFGS: 68 12:18:26 -906.933121 13.423860 BFGS: 69 12:18:27 -908.123458 13.280623 BFGS: 70 12:18:27 -909.275645 13.136250 BFGS: 71 12:18:28 -910.393244 13.009529 BFGS: 72 12:18:29 -911.477124 12.861377 BFGS: 73 12:18:29 -912.531481 12.730210 BFGS: 74 12:18:30 -913.555590 12.586594 BFGS: 75 12:18:30 -914.553682 12.444414 BFGS: 76 12:18:31 -915.526840 12.310659 BFGS: 77 12:18:32 -916.477910 12.176664 BFGS: 78 12:18:33 -917.408880 12.037558 BFGS: 79 12:18:33 -918.321089 11.899776 BFGS: 80 12:18:34 -919.215660 11.762994 BFGS: 81 12:18:35 -920.094809 11.627857 BFGS: 82 12:18:35 -920.959047 11.493431 BFGS: 83 12:18:36 -921.810703 11.369653 BFGS: 84 12:18:37 -922.648772 11.236342 BFGS: 85 12:18:37 -923.475667 11.105548 BFGS: 86 12:18:38 -924.290510 10.980897 BFGS: 87 12:18:39 -925.093866 10.851393 BFGS: 88 12:18:39 -925.884565 10.722425 BFGS: 89 12:18:40 -926.663214 10.596066 BFGS: 90 12:18:41 -927.427020 10.469385 BFGS: 91 12:18:41 -928.176968 10.351740 BFGS: 92 12:18:42 -928.909535 10.229244 BFGS: 93 12:18:43 -929.625627 10.120289 BFGS: 94 12:18:43 -930.321820 10.008705 BFGS: 95 12:18:44 -930.998869 9.900607 BFGS: 96 12:18:45 -931.653100 9.793346 BFGS: 97 12:18:45 -932.286855 9.695251 BFGS: 98 12:18:46 -932.898046 9.600358 BFGS: 99 12:18:47 -933.489173 9.514719 BFGS: 100 12:18:47 -934.059976 9.433873 BFGS: 101 12:18:48 -934.613171 9.361886 BFGS: 102 12:18:49 -935.149709 9.295462 BFGS: 103 12:18:49 -935.672281 9.237119 BFGS: 104 12:18:50 -936.182502 9.192385 BFGS: 105 12:18:51 -936.683402 9.171923 BFGS: 106 12:18:52 -937.176348 9.138640 BFGS: 107 12:18:52 -937.663479 9.104001 BFGS: 108 12:18:53 -938.145374 9.073435 BFGS: 109 12:18:54 -938.623845 9.060051 BFGS: 110 12:18:54 -939.100193 9.038449 BFGS: 111 12:18:55 -939.574645 9.018934 BFGS: 112 12:18:56 -940.047745 9.001186 BFGS: 113 12:18:57 -940.520226 8.986733 BFGS: 114 12:18:57 -940.992493 8.973459 BFGS: 115 12:18:58 -941.464590 8.960560 BFGS: 116 12:18:59 -941.936694 8.947790 BFGS: 117 12:19:00 -942.408940 8.936749 BFGS: 118 12:19:00 -942.881569 8.928309 BFGS: 119 12:19:01 -943.354641 8.922161 BFGS: 120 12:19:02 -943.828363 8.918322 BFGS: 121 12:19:03 -944.302965 8.916909 BFGS: 122 12:19:03 -944.778685 8.917703 BFGS: 123 12:19:04 -945.255898 8.922660 BFGS: 124 12:19:05 -945.735085 8.936505 BFGS: 125 12:19:06 -946.216831 8.954197 BFGS: 126 12:19:06 -946.701088 8.963701 BFGS: 127 12:19:07 -947.189172 8.989399 BFGS: 128 12:19:08 -947.680512 9.006092 BFGS: 129 12:19:08 -948.176253 9.028140 BFGS: 130 12:19:09 -948.675656 9.049291 BFGS: 131 12:19:10 -949.181588 9.098070 BFGS: 132 12:19:11 -949.692328 9.126123 BFGS: 133 12:19:11 -950.211441 9.178399 BFGS: 134 12:19:12 -950.722058 9.177093 BFGS: 135 12:19:13 -951.246514 9.219270 BFGS: 136 12:19:14 -951.785805 9.263277 BFGS: 137 12:19:15 -952.333900 9.315681 BFGS: 138 12:19:16 -952.890427 9.370276 BFGS: 139 12:19:16 -953.457268 9.434877 BFGS: 140 12:19:17 -954.034811 9.508900 BFGS: 141 12:19:18 -954.624018 9.580662 BFGS: 142 12:19:19 -955.224922 9.656737 BFGS: 143 12:19:19 -955.838983 9.739471 BFGS: 144 12:19:20 -956.466689 9.827975 BFGS: 145 12:19:21 -957.109294 9.931745 BFGS: 146 12:19:22 -957.767440 10.032512 BFGS: 147 12:19:23 -958.442259 10.140400 BFGS: 148 12:19:24 -959.134526 10.255066 BFGS: 149 12:19:24 -959.845744 10.388888 BFGS: 150 12:19:25 -960.577082 10.518769 BFGS: 151 12:19:26 -961.329107 10.656159 BFGS: 152 12:19:27 -962.102776 10.800926 BFGS: 153 12:19:27 -962.899732 10.966310 BFGS: 154 12:19:28 -963.721349 11.128231 BFGS: 155 12:19:29 -964.568388 11.298305 BFGS: 156 12:19:30 -965.441284 11.475605 BFGS: 157 12:19:30 -966.342227 11.667705 BFGS: 158 12:19:31 -967.271706 11.862660 BFGS: 159 12:19:32 -968.231498 12.067096 BFGS: 160 12:19:33 -969.221660 12.279119 BFGS: 161 12:19:33 -970.244399 12.500916 BFGS: 162 12:19:34 -971.299814 12.730627 BFGS: 163 12:19:35 -972.389916 12.969973 BFGS: 164 12:19:36 -973.514800 13.217258 BFGS: 165 12:19:36 -974.676282 13.473855 BFGS: 166 12:19:37 -975.874392 13.738174 BFGS: 167 12:19:38 -977.110713 14.011266 BFGS: 168 12:19:39 -978.385134 14.291575 BFGS: 169 12:19:40 -979.699560 14.590542 BFGS: 170 12:19:40 -981.053760 14.886040 BFGS: 171 12:19:41 -982.447585 15.187751 BFGS: 172 12:19:42 -983.880938 15.497372 BFGS: 173 12:19:42 -985.354459 15.815053 BFGS: 174 12:19:43 -986.866782 16.130730 BFGS: 175 12:19:44 -988.416674 16.448087 BFGS: 176 12:19:45 -990.003493 16.781980 BFGS: 177 12:19:45 -991.624030 17.097060 BFGS: 178 12:19:46 -993.277901 17.418448 BFGS: 179 12:19:47 -994.960242 17.733077 BFGS: 180 12:19:48 -996.669574 18.041865 BFGS: 181 12:19:48 -998.400781 18.327448 BFGS: 182 12:19:49 -1000.151901 18.604525 BFGS: 183 12:19:50 -1001.914215 18.863804 BFGS: 184 12:19:51 -1003.683256 19.103363 BFGS: 185 12:19:51 -1005.451210 19.318248 BFGS: 186 12:19:52 -1007.212963 19.506694 BFGS: 187 12:19:52 -1008.960263 19.664053 BFGS: 188 12:19:53 -1010.688199 19.799773 BFGS: 189 12:19:54 -1012.387660 19.888150 BFGS: 190 12:19:55 -1014.065744 19.948139 BFGS: 191 12:19:55 -1015.717986 19.987692 BFGS: 192 12:19:56 -1017.343643 19.987720 BFGS: 193 12:19:57 -1018.942925 19.960523 BFGS: 194 12:19:58 -1020.516214 19.908193 BFGS: 195 12:19:58 -1022.061416 19.830565 BFGS: 196 12:19:59 -1023.580307 19.730634 BFGS: 197 12:20:00 -1025.071324 19.608483 BFGS: 198 12:20:00 -1026.536464 19.466975 BFGS: 199 12:20:01 -1027.974333 19.306139 BFGS: 200 12:20:01 -1029.387160 19.128672 BFGS: 201 12:20:02 -1030.773202 18.934280 BFGS: 202 12:20:03 -1032.135250 18.736830 BFGS: 203 12:20:04 -1033.470611 18.512884 BFGS: 204 12:20:04 -1034.782982 18.277140 BFGS: 205 12:20:05 -1036.069496 18.037514 BFGS: 206 12:20:06 -1037.333926 17.778480 BFGS: 207 12:20:06 -1038.573146 17.507929 BFGS: 208 12:20:07 -1039.790051 17.228136 BFGS: 209 12:20:08 -1040.982673 16.950719 BFGS: 210 12:20:08 -1042.154273 16.664822 BFGS: 211 12:20:09 -1043.301900 16.358751 BFGS: 212 12:20:10 -1044.428921 16.045530 BFGS: 213 12:20:10 -1045.532141 15.724918 BFGS: 214 12:20:11 -1046.615031 15.398086 BFGS: 215 12:20:12 -1047.675214 15.080201 BFGS: 216 12:20:12 -1048.715383 14.741722 BFGS: 217 12:20:13 -1049.733630 14.398118 BFGS: 218 12:20:14 -1050.732096 14.049806 BFGS: 219 12:20:14 -1051.709706 13.715505 BFGS: 220 12:20:15 -1052.667561 13.361807 BFGS: 221 12:20:16 -1053.605713 13.001751 BFGS: 222 12:20:17 -1054.523505 12.638859 BFGS: 223 12:20:17 -1055.422672 12.273044 BFGS: 224 12:20:18 -1056.301990 11.928356 BFGS: 225 12:20:18 -1057.163295 11.558169 BFGS: 226 12:20:19 -1058.006030 11.186980 BFGS: 227 12:20:20 -1058.831278 10.814173 BFGS: 228 12:20:21 -1059.637858 10.441607 BFGS: 229 12:20:21 -1060.428128 10.067353 BFGS: 230 12:20:22 -1061.199472 9.695498 BFGS: 231 12:20:23 -1061.956600 9.325195 BFGS: 232 12:20:23 -1062.693403 8.957488 BFGS: 233 12:20:24 -1063.420319 8.580042 BFGS: 234 12:20:25 -1064.121664 8.222040 BFGS: 235 12:20:26 -1064.821524 7.838005 BFGS: 236 12:20:26 -1065.489436 7.512547 BFGS: 237 12:20:27 -1066.159110 7.132344 BFGS: 238 12:20:28 -1066.801657 6.785508 BFGS: 239 12:20:28 -1067.438849 6.420902 BFGS: 240 12:20:29 -1068.057881 6.085311 BFGS: 241 12:20:30 -1068.667318 5.741445 BFGS: 242 12:20:30 -1069.263215 5.401028 BFGS: 243 12:20:31 -1069.848552 5.403206 BFGS: 244 12:20:31 -1070.422140 5.571265 BFGS: 245 12:20:32 -1070.985591 5.734032 BFGS: 246 12:20:33 -1071.538707 5.896050 BFGS: 247 12:20:34 -1072.082558 6.053755 BFGS: 248 12:20:34 -1072.617343 6.209996 BFGS: 249 12:20:35 -1073.143894 6.362561 BFGS: 250 12:20:36 -1073.662710 6.515291 BFGS: 251 12:20:36 -1074.174484 6.662172 BFGS: 252 12:20:37 -1074.679841 6.808732 BFGS: 253 12:20:38 -1075.179210 6.952111 BFGS: 254 12:20:39 -1075.673266 7.093131 BFGS: 255 12:20:39 -1076.163092 7.232864 BFGS: 256 12:20:40 -1076.648162 7.369985 BFGS: 257 12:20:41 -1077.129579 7.505636 BFGS: 258 12:20:42 -1077.607665 7.639462 BFGS: 259 12:20:42 -1078.083259 7.769642 BFGS: 260 12:20:43 -1078.556667 7.901729 BFGS: 261 12:20:44 -1079.028341 8.031426 BFGS: 262 12:20:45 -1079.499071 8.163420 BFGS: 263 12:20:45 -1079.969150 8.290904 BFGS: 264 12:20:46 -1080.438743 8.421625 BFGS: 265 12:20:47 -1080.908925 8.547807 BFGS: 266 12:20:48 -1081.380055 8.678358 BFGS: 267 12:20:48 -1081.851860 8.808879 BFGS: 268 12:20:49 -1082.325349 8.938177 BFGS: 269 12:20:50 -1082.800348 9.069257 BFGS: 270 12:20:51 -1083.277788 9.203340 BFGS: 271 12:20:51 -1083.757564 9.340573 BFGS: 272 12:20:52 -1084.239873 9.474997 BFGS: 273 12:20:53 -1084.728024 9.617457 BFGS: 274 12:20:53 -1085.223278 9.741521 BFGS: 275 12:20:54 -1085.727684 9.875966 BFGS: 276 12:20:55 -1086.242670 9.986347 BFGS: 277 12:20:56 -1086.769972 10.111731 BFGS: 278 12:20:56 -1087.310406 10.207864 BFGS: 279 12:20:57 -1087.866336 10.319791 BFGS: 280 12:20:58 -1088.437190 10.397369 BFGS: 281 12:20:58 -1089.025394 10.501773 BFGS: 282 12:20:59 -1089.631558 10.549881 BFGS: 283 12:21:00 -1090.258469 10.661009 BFGS: 284 12:21:01 -1090.901587 10.647806 BFGS: 285 12:21:01 -1091.572688 11.004952 BFGS: 286 12:21:02 -1092.245491 11.195760 BFGS: 287 12:21:03 -1092.943756 11.241551 BFGS: 288 12:21:04 -1093.662295 11.273898 BFGS: 289 12:21:04 -1094.399911 11.294884 BFGS: 290 12:21:05 -1095.157223 11.308022 BFGS: 291 12:21:06 -1095.934138 11.317639 BFGS: 292 12:21:06 -1096.728897 11.317941 BFGS: 293 12:21:07 -1097.541924 11.313709 BFGS: 294 12:21:08 -1098.372558 11.302725 BFGS: 295 12:21:08 -1099.220729 11.286957 BFGS: 296 12:21:09 -1100.085881 11.265379 BFGS: 297 12:21:10 -1100.968497 11.235219 BFGS: 298 12:21:10 -1101.867248 11.203846 BFGS: 299 12:21:11 -1102.781971 11.168222 BFGS: 300 12:21:12 -1103.712386 11.127590 BFGS: 301 12:21:13 -1104.657786 11.080433 BFGS: 302 12:21:13 -1105.617549 11.031124 BFGS: 303 12:21:14 -1106.591083 10.977423 BFGS: 304 12:21:15 -1107.577281 10.917931 BFGS: 305 12:21:15 -1108.575853 10.856568 BFGS: 306 12:21:16 -1109.585946 10.792583 BFGS: 307 12:21:17 -1110.606624 10.724601 BFGS: 308 12:21:17 -1111.637353 10.653862 BFGS: 309 12:21:18 -1112.677297 10.579637 BFGS: 310 12:21:19 -1113.726264 10.502876 BFGS: 311 12:21:19 -1114.783574 10.422091 BFGS: 312 12:21:20 -1115.849072 10.339073 BFGS: 313 12:21:21 -1116.920370 10.252532 BFGS: 314 12:21:21 -1117.997289 10.164733 BFGS: 315 12:21:22 -1119.078681 10.074104 BFGS: 316 12:21:23 -1120.163855 9.981625 BFGS: 317 12:21:24 -1121.251937 9.885614 BFGS: 318 12:21:24 -1122.341859 9.786893 BFGS: 319 12:21:25 -1123.433684 9.690607 BFGS: 320 12:21:26 -1124.525835 9.588277 BFGS: 321 12:21:26 -1125.617931 9.486914 BFGS: 322 12:21:27 -1126.708302 9.382666 BFGS: 323 12:21:28 -1127.796477 9.279488 BFGS: 324 12:21:28 -1128.881219 9.171909 BFGS: 325 12:21:29 -1129.961831 9.066535 BFGS: 326 12:21:30 -1131.035298 8.959575 BFGS: 327 12:21:31 -1132.103193 8.854840 BFGS: 328 12:21:31 -1133.164435 8.744415 BFGS: 329 12:21:32 -1134.219597 8.633590 BFGS: 330 12:21:33 -1135.267749 8.517165 BFGS: 331 12:21:34 -1136.309073 8.398989 BFGS: 332 12:21:34 -1137.342594 8.274780 BFGS: 333 12:21:35 -1138.368949 8.147861 BFGS: 334 12:21:36 -1139.386716 8.013456 BFGS: 335 12:21:37 -1140.394781 7.875257 BFGS: 336 12:21:37 -1141.393829 7.733594 BFGS: 337 12:21:38 -1142.382359 7.584154 BFGS: 338 12:21:39 -1143.360065 7.429596 BFGS: 339 12:21:39 -1144.325946 7.268678 BFGS: 340 12:21:40 -1145.279909 7.100192 BFGS: 341 12:21:41 -1146.220656 6.922187 BFGS: 342 12:21:41 -1147.147709 6.738102 BFGS: 343 12:21:42 -1148.059938 6.544268 BFGS: 344 12:21:43 -1148.956601 6.344549 BFGS: 345 12:21:43 -1149.837200 6.132664 BFGS: 346 12:21:44 -1150.701825 5.918271 BFGS: 347 12:21:45 -1151.547540 5.684722 BFGS: 348 12:21:45 -1152.376028 5.452714 BFGS: 349 12:21:46 -1153.182996 5.194094 BFGS: 350 12:21:47 -1153.970852 4.942316 BFGS: 351 12:21:47 -1154.736400 4.660255 BFGS: 352 12:21:48 -1155.481645 4.410718 BFGS: 353 12:21:49 -1156.202795 4.394113 BFGS: 354 12:21:49 -1156.901249 4.422875 BFGS: 355 12:21:50 -1157.573653 4.453547 BFGS: 356 12:21:51 -1158.222265 4.480374 BFGS: 357 12:21:51 -1158.842795 4.510635 BFGS: 358 12:21:52 -1159.438173 4.536832 BFGS: 359 12:21:53 -1160.003879 4.566578 BFGS: 360 12:21:53 -1160.543545 4.595648 BFGS: 361 12:21:54 -1161.052528 4.624758 BFGS: 362 12:21:55 -1161.534642 4.652317 BFGS: 363 12:21:56 -1161.985381 4.680592 BFGS: 364 12:21:56 -1162.409431 4.700409 BFGS: 365 12:21:57 -1162.801723 4.731289 BFGS: 366 12:21:58 -1163.168422 4.749625 BFGS: 367 12:21:58 -1163.504253 4.772575 BFGS: 368 12:21:59 -1163.817391 4.786871 BFGS: 369 12:22:00 -1164.102710 4.810119 BFGS: 370 12:22:00 -1164.369659 4.824812 BFGS: 371 12:22:01 -1164.614520 4.845442 BFGS: 372 12:22:02 -1164.848544 4.849906 BFGS: 373 12:22:02 -1165.068160 4.861683 BFGS: 374 12:22:03 -1165.284653 5.333775 BFGS: 375 12:22:04 -1165.497963 5.925017 BFGS: 376 12:22:04 -1165.716271 6.453492 BFGS: 377 12:22:05 -1165.941240 7.028854 BFGS: 378 12:22:06 -1166.177507 7.558015 BFGS: 379 12:22:06 -1166.425273 8.112592 BFGS: 380 12:22:07 -1166.685603 8.649515 BFGS: 381 12:22:08 -1166.958530 9.192414 BFGS: 382 12:22:08 -1167.242769 9.737022 BFGS: 383 12:22:09 -1167.536535 10.287657 BFGS: 384 12:22:10 -1167.839558 10.843219 BFGS: 385 12:22:10 -1168.146498 11.409956 BFGS: 386 12:22:11 -1168.457207 11.990823 BFGS: 387 12:22:12 -1168.775531 12.584347 BFGS: 388 12:22:12 -1169.108613 13.182177 BFGS: 389 12:22:13 -1169.461063 13.778611 BFGS: 390 12:22:14 -1169.839936 14.372869 BFGS: 391 12:22:14 -1170.250646 14.950983 BFGS: 392 12:22:15 -1170.699505 15.520100 BFGS: 393 12:22:16 -1171.193917 16.064360 BFGS: 394 12:22:16 -1171.739585 16.589273 BFGS: 395 12:22:17 -1172.342090 17.074897 BFGS: 396 12:22:18 -1173.002376 17.538897 BFGS: 397 12:22:19 -1173.723118 17.967967 BFGS: 398 12:22:20 -1174.503781 18.374560 BFGS: 399 12:22:20 -1175.347345 18.734393 BFGS: 400 12:22:21 -1176.249047 19.079961 BFGS: 401 12:22:22 -1177.211373 19.380631 BFGS: 402 12:22:22 -1178.228957 19.668330 BFGS: 403 12:22:23 -1179.303547 19.913504 BFGS: 404 12:22:24 -1180.428969 20.147707 BFGS: 405 12:22:25 -1181.606778 20.342061 BFGS: 406 12:22:25 -1182.830644 20.529744 BFGS: 407 12:22:26 -1184.102101 20.681373 BFGS: 408 12:22:27 -1185.415216 20.819007 BFGS: 409 12:22:28 -1186.769134 20.929957 BFGS: 410 12:22:28 -1188.159179 21.028640 BFGS: 411 12:22:29 -1189.584747 21.107016 BFGS: 412 12:22:30 -1191.041663 21.169238 BFGS: 413 12:22:30 -1192.528445 21.217815 BFGS: 414 12:22:31 -1194.043592 21.249439 BFGS: 415 12:22:32 -1195.582363 21.270927 BFGS: 416 12:22:33 -1197.145417 21.276122 BFGS: 417 12:22:33 -1198.728175 21.274219 BFGS: 418 12:22:34 -1200.330248 21.260521 BFGS: 419 12:22:35 -1201.949945 21.236024 BFGS: 420 12:22:36 -1203.584160 21.207474 BFGS: 421 12:22:36 -1205.232836 21.165013 BFGS: 422 12:22:37 -1206.893093 21.121587 BFGS: 423 12:22:38 -1208.564566 21.066290 BFGS: 424 12:22:38 -1210.243863 21.009086 BFGS: 425 12:22:39 -1211.931101 20.944533 BFGS: 426 12:22:40 -1213.622180 20.878686 BFGS: 427 12:22:41 -1215.319096 20.804267 BFGS: 428 12:22:41 -1217.018445 20.729518 BFGS: 429 12:22:42 -1218.718617 20.651229 BFGS: 430 12:22:42 -1220.416337 20.573506 BFGS: 431 12:22:43 -1222.113564 20.490320 BFGS: 432 12:22:44 -1223.804882 20.415239 BFGS: 433 12:22:44 -1225.494735 20.324628 BFGS: 434 12:22:45 -1227.174420 20.248864 BFGS: 435 12:22:45 -1228.854012 20.150738 BFGS: 436 12:22:46 -1230.522888 20.062162 BFGS: 437 12:22:46 -1232.187182 19.960542 BFGS: 438 12:22:47 -1233.840357 19.859162 BFGS: 439 12:22:48 -1235.485163 19.745663 BFGS: 440 12:22:48 -1237.117506 19.628576 BFGS: 441 12:22:49 -1238.738956 19.500359 BFGS: 442 12:22:50 -1240.343362 19.368923 BFGS: 443 12:22:50 -1241.934273 19.215722 BFGS: 444 12:22:51 -1243.506299 19.058431 BFGS: 445 12:22:52 -1245.061947 18.877562 BFGS: 446 12:22:53 -1246.594966 18.681875 BFGS: 447 12:22:53 -1248.105155 18.466958 BFGS: 448 12:22:54 -1249.587878 18.237851 BFGS: 449 12:22:55 -1251.042054 17.979284 BFGS: 450 12:22:55 -1252.466631 17.691189 BFGS: 451 12:22:56 -1253.854718 17.379378 BFGS: 452 12:22:57 -1255.208276 17.031175 BFGS: 453 12:22:58 -1256.514824 16.659112 BFGS: 454 12:22:58 -1257.784468 16.221600 BFGS: 455 12:22:59 -1259.002227 15.758931 BFGS: 456 12:23:00 -1260.174429 15.219460 BFGS: 457 12:23:00 -1261.288270 14.644080 BFGS: 458 12:23:01 -1262.351377 13.969990 BFGS: 459 12:23:01 -1263.352623 13.237702 BFGS: 460 12:23:02 -1264.299981 12.381538 BFGS: 461 12:23:03 -1265.187441 11.426778 BFGS: 462 12:23:03 -1266.035577 10.263442 BFGS: 463 12:23:04 -1266.815403 9.963186 BFGS: 464 12:23:04 -1267.514827 11.085523 BFGS: 465 12:23:05 -1268.196873 11.917302 BFGS: 466 12:23:05 -1268.904938 12.202251 BFGS: 467 12:23:06 -1269.676508 11.999776 BFGS: 468 12:23:07 -1270.502357 11.005610 BFGS: 469 12:23:07 -1271.365682 9.338076 BFGS: 470 12:23:08 -1272.161824 6.443856 BFGS: 471 12:23:09 -1272.622005 3.428242 BFGS: 472 12:23:09 -1272.776673 2.539524 BFGS: 473 12:23:10 -1272.833339 2.024793 BFGS: 474 12:23:11 -1272.885413 1.376187 BFGS: 475 12:23:11 -1272.926898 1.104969 BFGS: 476 12:23:12 -1272.999560 1.239673 BFGS: 477 12:23:13 -1273.189059 1.419504 BFGS: 478 12:23:13 -1273.415027 2.016133 BFGS: 479 12:23:14 -1273.626297 2.517720 BFGS: 480 12:23:15 -1273.809932 2.582813 BFGS: 481 12:23:15 -1273.954393 1.758093 BFGS: 482 12:23:16 -1274.047222 0.997432 BFGS: 483 12:23:17 -1274.092016 1.046233 BFGS: 484 12:23:17 -1274.149954 1.010935 BFGS: 485 12:23:18 -1274.212121 0.858630 BFGS: 486 12:23:19 -1274.262657 0.625294 BFGS: 487 12:23:19 -1274.291634 0.615851 BFGS: 488 12:23:20 -1274.309571 0.732375 BFGS: 489 12:23:20 -1274.320064 0.658773 BFGS: 490 12:23:21 -1274.324727 0.496517 BFGS: 491 12:23:21 -1274.328126 0.338087 BFGS: 492 12:23:22 -1274.333169 0.303980 BFGS: 493 12:23:23 -1274.339558 0.194455 BFGS: 494 12:23:23 -1274.344044 0.129297 BFGS: 495 12:23:24 -1274.345260 0.053245 BFGS: 496 12:23:24 -1274.345363 0.007237 BFGS: 497 12:23:25 -1274.345366 0.000806 BFGS: 498 12:23:26 -1274.345366 0.000234 BFGS: 499 12:23:26 -1274.345366 0.000008 BFGS: 500 12:23:27 -1274.345366 0.000001 BFGS: 501 12:23:27 -1274.345366 0.000000 BFGS: 502 12:23:28 -1274.345366 0.000000 Minimization converged after 502 steps. Maximum force component: 1.7957335790834582e-09 eV/Angstrom Maximum stress component: 2.494860032990016e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.80276203 0.75125122 0.37059197] [0.24874878 0.05151081 0.37059197] [0.94848919 0.19723797 0.37059197] [0.4694287 0.08458455 0.7039253 ] [0.91541545 0.38484414 0.7039253 ] [0.61515586 0.5305713 0.7039253 ] [0.13609536 0.41791788 0.03725863] [0.58208212 0.71817748 0.03725863] [0.28182252 0.86390464 0.03725863] [0.19723797 0.24874878 0.62940803] [0.75125122 0.94848919 0.62940803] [0.05151081 0.80276203 0.62940803] [0.86390464 0.58208212 0.96274137] [0.41791788 0.28182252 0.96274137] [0.71817748 0.13609536 0.96274137] [0.5305713 0.91541545 0.2960747 ] [0.08458455 0.61515586 0.2960747 ] [0.38484414 0.4694287 0.2960747 ] [1. 1. 0.27161945] [0.66666667 0.33333333 0.60495279] [0.33333333 0.66666667 0.93828612] [1. 1. 0.72838055] [0.66666667 0.33333333 0.06171388] [0.33333333 0.66666667 0.39504721] [0.83373083 0.53932847 0.45650395] [0.46067153 0.29440236 0.45650395] [0.70559764 0.16626917 0.45650395] [0.5003975 0.87266181 0.78983728] [0.12733819 0.62773569 0.78983728] [0.37226431 0.4996025 0.78983728] [0.16706417 0.20599514 0.12317061] [0.79400486 0.96106902 0.12317061] [0.03893098 0.83293583 0.12317061] [0.16626917 0.46067153 0.54349605] [0.53932847 0.70559764 0.54349605] [0.29440236 0.83373083 0.54349605] [0.83293583 0.79400486 0.87682939] [0.20599514 0.03893098 0.87682939] [0.96106902 0.16706417 0.87682939] [0.4996025 0.12733819 0.21016272] [0.87266181 0.37226431 0.21016272] [0.62773569 0.5003975 0.21016272]] cellpar = Cell([[11.325607285785077, 1.6043923697410443e-12, -4.034396736649267e-17], [-5.662803642893935, 9.808263622775208, -2.120761517570459e-16], [-1.1685780656401273e-16, 2.337320224374127e-16, 5.199177957394891]]) forces = [[ 1.79573358e-09 -3.26773360e-10 -7.78156645e-10] [-6.14872759e-10 1.71853758e-09 -7.78156645e-10] [-1.18086082e-09 -1.39176422e-09 -7.78156645e-10] [ 1.79573358e-09 -3.26773360e-10 -7.78156645e-10] [-6.14872759e-10 1.71853758e-09 -7.78156645e-10] [-1.18086082e-09 -1.39176422e-09 -7.78156645e-10] [ 1.79573358e-09 -3.26773360e-10 -7.78156645e-10] [-6.14872759e-10 1.71853758e-09 -7.78156645e-10] [-1.18086082e-09 -1.39176422e-09 -7.78156645e-10] [-1.79573358e-09 3.26773360e-10 7.78156645e-10] [ 6.14872759e-10 -1.71853758e-09 7.78156645e-10] [ 1.18086082e-09 1.39176422e-09 7.78156645e-10] [-1.79573358e-09 3.26773360e-10 7.78156645e-10] [ 6.14872759e-10 -1.71853758e-09 7.78156645e-10] [ 1.18086082e-09 1.39176422e-09 7.78156645e-10] [-1.79573358e-09 3.26773360e-10 7.78156645e-10] [ 6.14872759e-10 -1.71853758e-09 7.78156645e-10] [ 1.18086082e-09 1.39176422e-09 7.78156645e-10] [ 1.43015749e-26 -2.86433140e-26 -6.38065055e-10] [ 1.43492247e-26 -2.86708246e-26 -6.38065055e-10] [ 1.43095166e-26 -2.86295587e-26 -6.38065055e-10] [-1.42459836e-26 2.86295587e-26 6.38065055e-10] [-1.42459836e-26 2.86295587e-26 6.38065055e-10] [-1.43095166e-26 2.86295587e-26 6.38065055e-10] [ 1.33184266e-09 -5.51910866e-11 7.06204653e-10] [-6.18124447e-10 1.18100512e-09 7.06204653e-10] [-7.13718213e-10 -1.12581403e-09 7.06204653e-10] [ 1.33184266e-09 -5.51910866e-11 7.06204653e-10] [-6.18124447e-10 1.18100512e-09 7.06204653e-10] [-7.13718213e-10 -1.12581403e-09 7.06204653e-10] [ 1.33184266e-09 -5.51910866e-11 7.06204653e-10] [-6.18124447e-10 1.18100512e-09 7.06204653e-10] [-7.13718213e-10 -1.12581403e-09 7.06204653e-10] [-1.33184266e-09 5.51910866e-11 -7.06204653e-10] [ 6.18124447e-10 -1.18100512e-09 -7.06204653e-10] [ 7.13718213e-10 1.12581403e-09 -7.06204653e-10] [-1.33184266e-09 5.51910866e-11 -7.06204653e-10] [ 6.18124447e-10 -1.18100512e-09 -7.06204653e-10] [ 7.13718213e-10 1.12581403e-09 -7.06204653e-10] [-1.33184266e-09 5.51910866e-11 -7.06204653e-10] [ 6.18124447e-10 -1.18100512e-09 -7.06204653e-10] [ 7.13718213e-10 1.12581403e-09 -7.06204653e-10]] stress = [2.87171927e-11 2.87171927e-11 2.49486003e-10 2.36375443e-27 7.53783430e-28 1.62663078e-26] energy per atom = -30.34155633101592 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0