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 08:59:46 -566.798319 116.711406 BFGS: 1 08:59:46 -651.599932 63.153473 BFGS: 2 08:59:46 -682.710845 53.810152 BFGS: 3 08:59:47 -707.764287 44.582939 BFGS: 4 08:59:47 -729.738003 34.735519 BFGS: 5 08:59:47 -746.209640 27.608746 BFGS: 6 08:59:47 -755.945785 23.321809 BFGS: 7 08:59:47 -762.507368 20.318675 BFGS: 8 08:59:47 -767.524695 18.058238 BFGS: 9 08:59:47 -771.502673 16.311029 BFGS: 10 08:59:48 -774.844291 14.914035 BFGS: 11 08:59:48 -777.766385 13.766270 BFGS: 12 08:59:48 -780.400604 12.810615 BFGS: 13 08:59:48 -782.833531 12.000220 BFGS: 14 08:59:48 -785.117762 11.313488 BFGS: 15 08:59:48 -787.299080 10.723519 BFGS: 16 08:59:48 -789.409841 10.215920 BFGS: 17 08:59:48 -791.473691 9.773845 BFGS: 18 08:59:49 -793.519382 9.375023 BFGS: 19 08:59:49 -795.556584 9.038072 BFGS: 20 08:59:49 -797.595563 8.754242 BFGS: 21 08:59:49 -799.645867 8.513979 BFGS: 22 08:59:49 -801.717010 8.315616 BFGS: 23 08:59:49 -803.821851 8.149869 BFGS: 24 08:59:49 -805.967562 8.330169 BFGS: 25 08:59:49 -808.163942 8.597531 BFGS: 26 08:59:49 -810.420307 8.875773 BFGS: 27 08:59:49 -812.741622 9.164067 BFGS: 28 08:59:49 -815.132471 9.468585 BFGS: 29 08:59:49 -817.596028 9.778353 BFGS: 30 08:59:49 -820.140147 10.096582 BFGS: 31 08:59:49 -822.760596 10.427304 BFGS: 32 08:59:49 -825.457741 10.769701 BFGS: 33 08:59:49 -828.223780 11.104398 BFGS: 34 08:59:49 -831.060425 11.442082 BFGS: 35 08:59:50 -833.960219 11.788974 BFGS: 36 08:59:50 -836.913732 12.133773 BFGS: 37 08:59:50 -839.907642 12.460924 BFGS: 38 08:59:50 -842.934263 12.779527 BFGS: 39 08:59:50 -845.979550 13.086368 BFGS: 40 08:59:50 -849.027224 13.377799 BFGS: 41 08:59:50 -852.060494 13.650444 BFGS: 42 08:59:50 -855.061569 13.900850 BFGS: 43 08:59:50 -858.012438 14.127889 BFGS: 44 08:59:50 -860.896423 14.323461 BFGS: 45 08:59:50 -863.675254 14.482062 BFGS: 46 08:59:51 -866.376080 14.613714 BFGS: 47 08:59:51 -868.994776 14.729493 BFGS: 48 08:59:51 -871.526675 14.813320 BFGS: 49 08:59:51 -873.974223 14.874417 BFGS: 50 08:59:52 -876.337771 14.914021 BFGS: 51 08:59:52 -878.618178 14.933332 BFGS: 52 08:59:52 -880.817276 14.937797 BFGS: 53 08:59:52 -882.936922 14.921583 BFGS: 54 08:59:52 -884.979819 14.890476 BFGS: 55 08:59:52 -886.949698 14.843527 BFGS: 56 08:59:52 -888.846943 14.782556 BFGS: 57 08:59:52 -890.674720 14.709234 BFGS: 58 08:59:53 -892.435651 14.624831 BFGS: 59 08:59:53 -894.132690 14.535599 BFGS: 60 08:59:53 -895.767539 14.432689 BFGS: 61 08:59:54 -897.343375 14.321969 BFGS: 62 08:59:54 -898.862559 14.204760 BFGS: 63 08:59:54 -900.329250 14.081430 BFGS: 64 08:59:55 -901.743350 13.952474 BFGS: 65 08:59:55 -903.108432 13.821602 BFGS: 66 08:59:55 -904.427164 13.683762 BFGS: 67 08:59:56 -905.703050 13.565977 BFGS: 68 08:59:56 -906.933121 13.423860 BFGS: 69 08:59:56 -908.123458 13.280623 BFGS: 70 08:59:57 -909.275645 13.136250 BFGS: 71 08:59:57 -910.393244 13.009529 BFGS: 72 08:59:57 -911.477124 12.861377 BFGS: 73 08:59:57 -912.531481 12.730210 BFGS: 74 08:59:57 -913.555590 12.586594 BFGS: 75 08:59:57 -914.553682 12.444414 BFGS: 76 08:59:57 -915.526840 12.310659 BFGS: 77 08:59:57 -916.477910 12.176664 BFGS: 78 08:59:58 -917.408880 12.037558 BFGS: 79 08:59:58 -918.321089 11.899776 BFGS: 80 08:59:58 -919.215660 11.762994 BFGS: 81 08:59:58 -920.094809 11.627857 BFGS: 82 08:59:59 -920.959047 11.493431 BFGS: 83 08:59:59 -921.810703 11.369653 BFGS: 84 08:59:59 -922.648772 11.236342 BFGS: 85 08:59:59 -923.475667 11.105548 BFGS: 86 08:59:59 -924.290510 10.980897 BFGS: 87 09:00:00 -925.093866 10.851393 BFGS: 88 09:00:00 -925.884565 10.722425 BFGS: 89 09:00:00 -926.663214 10.596066 BFGS: 90 09:00:00 -927.427020 10.469385 BFGS: 91 09:00:00 -928.176968 10.351740 BFGS: 92 09:00:00 -928.909535 10.229244 BFGS: 93 09:00:01 -929.625627 10.120289 BFGS: 94 09:00:01 -930.321820 10.008705 BFGS: 95 09:00:01 -930.998869 9.900607 BFGS: 96 09:00:01 -931.653100 9.793346 BFGS: 97 09:00:01 -932.286855 9.695251 BFGS: 98 09:00:02 -932.898046 9.600358 BFGS: 99 09:00:02 -933.489173 9.514719 BFGS: 100 09:00:02 -934.059976 9.433873 BFGS: 101 09:00:02 -934.613171 9.361886 BFGS: 102 09:00:03 -935.149709 9.295462 BFGS: 103 09:00:03 -935.672281 9.237119 BFGS: 104 09:00:03 -936.182502 9.192385 BFGS: 105 09:00:03 -936.683402 9.171923 BFGS: 106 09:00:03 -937.176348 9.138640 BFGS: 107 09:00:03 -937.663479 9.104001 BFGS: 108 09:00:03 -938.145374 9.073435 BFGS: 109 09:00:03 -938.623845 9.060051 BFGS: 110 09:00:04 -939.100193 9.038449 BFGS: 111 09:00:04 -939.574645 9.018934 BFGS: 112 09:00:04 -940.047745 9.001186 BFGS: 113 09:00:04 -940.520226 8.986733 BFGS: 114 09:00:04 -940.992493 8.973459 BFGS: 115 09:00:04 -941.464590 8.960560 BFGS: 116 09:00:05 -941.936694 8.947790 BFGS: 117 09:00:05 -942.408940 8.936749 BFGS: 118 09:00:05 -942.881569 8.928309 BFGS: 119 09:00:05 -943.354641 8.922161 BFGS: 120 09:00:05 -943.828363 8.918322 BFGS: 121 09:00:05 -944.302965 8.916909 BFGS: 122 09:00:06 -944.778685 8.917703 BFGS: 123 09:00:06 -945.255898 8.922660 BFGS: 124 09:00:06 -945.735085 8.936505 BFGS: 125 09:00:06 -946.216831 8.954197 BFGS: 126 09:00:06 -946.701088 8.963701 BFGS: 127 09:00:07 -947.189172 8.989399 BFGS: 128 09:00:07 -947.680512 9.006092 BFGS: 129 09:00:07 -948.176253 9.028140 BFGS: 130 09:00:07 -948.675656 9.049291 BFGS: 131 09:00:07 -949.181588 9.098070 BFGS: 132 09:00:08 -949.692328 9.126123 BFGS: 133 09:00:08 -950.211441 9.178399 BFGS: 134 09:00:08 -950.722058 9.177093 BFGS: 135 09:00:08 -951.246514 9.219270 BFGS: 136 09:00:08 -951.785805 9.263277 BFGS: 137 09:00:09 -952.333900 9.315681 BFGS: 138 09:00:09 -952.890427 9.370276 BFGS: 139 09:00:09 -953.457268 9.434877 BFGS: 140 09:00:09 -954.034811 9.508900 BFGS: 141 09:00:09 -954.624018 9.580662 BFGS: 142 09:00:09 -955.224922 9.656737 BFGS: 143 09:00:09 -955.838983 9.739471 BFGS: 144 09:00:10 -956.466689 9.827975 BFGS: 145 09:00:10 -957.109294 9.931745 BFGS: 146 09:00:10 -957.767440 10.032512 BFGS: 147 09:00:10 -958.442259 10.140400 BFGS: 148 09:00:10 -959.134526 10.255066 BFGS: 149 09:00:10 -959.845744 10.388888 BFGS: 150 09:00:10 -960.577082 10.518769 BFGS: 151 09:00:10 -961.329107 10.656159 BFGS: 152 09:00:10 -962.102776 10.800926 BFGS: 153 09:00:11 -962.899732 10.966310 BFGS: 154 09:00:11 -963.721349 11.128231 BFGS: 155 09:00:11 -964.568388 11.298305 BFGS: 156 09:00:11 -965.441284 11.475605 BFGS: 157 09:00:11 -966.342227 11.667705 BFGS: 158 09:00:11 -967.271706 11.862660 BFGS: 159 09:00:11 -968.231498 12.067096 BFGS: 160 09:00:11 -969.221660 12.279119 BFGS: 161 09:00:12 -970.244399 12.500916 BFGS: 162 09:00:12 -971.299814 12.730627 BFGS: 163 09:00:12 -972.389916 12.969973 BFGS: 164 09:00:12 -973.514800 13.217258 BFGS: 165 09:00:12 -974.676282 13.473855 BFGS: 166 09:00:12 -975.874392 13.738174 BFGS: 167 09:00:12 -977.110713 14.011266 BFGS: 168 09:00:13 -978.385134 14.291575 BFGS: 169 09:00:13 -979.699560 14.590542 BFGS: 170 09:00:13 -981.053760 14.886040 BFGS: 171 09:00:13 -982.447585 15.187751 BFGS: 172 09:00:13 -983.880938 15.497372 BFGS: 173 09:00:13 -985.354459 15.815053 BFGS: 174 09:00:14 -986.866782 16.130730 BFGS: 175 09:00:14 -988.416674 16.448087 BFGS: 176 09:00:14 -990.003493 16.781980 BFGS: 177 09:00:14 -991.624030 17.097060 BFGS: 178 09:00:14 -993.277901 17.418448 BFGS: 179 09:00:14 -994.960242 17.733077 BFGS: 180 09:00:15 -996.669574 18.041865 BFGS: 181 09:00:15 -998.400781 18.327448 BFGS: 182 09:00:15 -1000.151901 18.604525 BFGS: 183 09:00:15 -1001.914215 18.863804 BFGS: 184 09:00:16 -1003.683256 19.103363 BFGS: 185 09:00:16 -1005.451210 19.318248 BFGS: 186 09:00:16 -1007.212963 19.506694 BFGS: 187 09:00:16 -1008.960263 19.664053 BFGS: 188 09:00:16 -1010.688199 19.799773 BFGS: 189 09:00:17 -1012.387660 19.888150 BFGS: 190 09:00:17 -1014.065744 19.948139 BFGS: 191 09:00:17 -1015.717986 19.987692 BFGS: 192 09:00:17 -1017.343643 19.987720 BFGS: 193 09:00:18 -1018.942925 19.960523 BFGS: 194 09:00:18 -1020.516214 19.908193 BFGS: 195 09:00:19 -1022.061416 19.830565 BFGS: 196 09:00:19 -1023.580307 19.730634 BFGS: 197 09:00:19 -1025.071324 19.608483 BFGS: 198 09:00:20 -1026.536464 19.466975 BFGS: 199 09:00:20 -1027.974333 19.306139 BFGS: 200 09:00:20 -1029.387160 19.128672 BFGS: 201 09:00:20 -1030.773202 18.934280 BFGS: 202 09:00:20 -1032.135250 18.736830 BFGS: 203 09:00:20 -1033.470611 18.512884 BFGS: 204 09:00:20 -1034.782982 18.277140 BFGS: 205 09:00:20 -1036.069496 18.037514 BFGS: 206 09:00:20 -1037.333926 17.778480 BFGS: 207 09:00:20 -1038.573146 17.507929 BFGS: 208 09:00:21 -1039.790051 17.228136 BFGS: 209 09:00:21 -1040.982673 16.950719 BFGS: 210 09:00:21 -1042.154273 16.664822 BFGS: 211 09:00:21 -1043.301900 16.358751 BFGS: 212 09:00:21 -1044.428921 16.045530 BFGS: 213 09:00:21 -1045.532141 15.724918 BFGS: 214 09:00:21 -1046.615031 15.398086 BFGS: 215 09:00:21 -1047.675214 15.080201 BFGS: 216 09:00:21 -1048.715383 14.741722 BFGS: 217 09:00:21 -1049.733630 14.398118 BFGS: 218 09:00:21 -1050.732096 14.049806 BFGS: 219 09:00:22 -1051.709706 13.715505 BFGS: 220 09:00:22 -1052.667561 13.361807 BFGS: 221 09:00:22 -1053.605713 13.001751 BFGS: 222 09:00:22 -1054.523505 12.638859 BFGS: 223 09:00:22 -1055.422672 12.273044 BFGS: 224 09:00:22 -1056.301990 11.928356 BFGS: 225 09:00:22 -1057.163295 11.558169 BFGS: 226 09:00:22 -1058.006030 11.186981 BFGS: 227 09:00:22 -1058.831278 10.814173 BFGS: 228 09:00:23 -1059.637858 10.441607 BFGS: 229 09:00:23 -1060.428128 10.067353 BFGS: 230 09:00:23 -1061.199472 9.695498 BFGS: 231 09:00:23 -1061.956600 9.325195 BFGS: 232 09:00:23 -1062.693403 8.957488 BFGS: 233 09:00:23 -1063.420319 8.580042 BFGS: 234 09:00:23 -1064.121664 8.222040 BFGS: 235 09:00:23 -1064.821524 7.838005 BFGS: 236 09:00:23 -1065.489436 7.512547 BFGS: 237 09:00:23 -1066.159110 7.132344 BFGS: 238 09:00:23 -1066.801657 6.785508 BFGS: 239 09:00:23 -1067.438849 6.420902 BFGS: 240 09:00:24 -1068.057881 6.085311 BFGS: 241 09:00:24 -1068.667318 5.741445 BFGS: 242 09:00:24 -1069.263215 5.401028 BFGS: 243 09:00:24 -1069.848552 5.403206 BFGS: 244 09:00:24 -1070.422140 5.571265 BFGS: 245 09:00:24 -1070.985591 5.734032 BFGS: 246 09:00:24 -1071.538707 5.896050 BFGS: 247 09:00:25 -1072.082558 6.053755 BFGS: 248 09:00:25 -1072.617343 6.209996 BFGS: 249 09:00:25 -1073.143894 6.362561 BFGS: 250 09:00:25 -1073.662710 6.515291 BFGS: 251 09:00:25 -1074.174484 6.662172 BFGS: 252 09:00:25 -1074.679841 6.808732 BFGS: 253 09:00:25 -1075.179210 6.952111 BFGS: 254 09:00:25 -1075.673266 7.093131 BFGS: 255 09:00:26 -1076.163092 7.232864 BFGS: 256 09:00:26 -1076.648162 7.369985 BFGS: 257 09:00:26 -1077.129579 7.505636 BFGS: 258 09:00:26 -1077.607665 7.639462 BFGS: 259 09:00:26 -1078.083259 7.769642 BFGS: 260 09:00:26 -1078.556667 7.901729 BFGS: 261 09:00:26 -1079.028341 8.031426 BFGS: 262 09:00:27 -1079.499071 8.163420 BFGS: 263 09:00:27 -1079.969150 8.290904 BFGS: 264 09:00:27 -1080.438743 8.421625 BFGS: 265 09:00:27 -1080.908925 8.547807 BFGS: 266 09:00:27 -1081.380055 8.678358 BFGS: 267 09:00:27 -1081.851860 8.808879 BFGS: 268 09:00:27 -1082.325349 8.938177 BFGS: 269 09:00:27 -1082.800348 9.069257 BFGS: 270 09:00:27 -1083.277788 9.203340 BFGS: 271 09:00:28 -1083.757564 9.340573 BFGS: 272 09:00:28 -1084.239873 9.474997 BFGS: 273 09:00:28 -1084.728024 9.617457 BFGS: 274 09:00:28 -1085.223278 9.741521 BFGS: 275 09:00:28 -1085.727684 9.875966 BFGS: 276 09:00:28 -1086.242670 9.986347 BFGS: 277 09:00:28 -1086.769972 10.111731 BFGS: 278 09:00:29 -1087.310406 10.207864 BFGS: 279 09:00:29 -1087.866336 10.319791 BFGS: 280 09:00:29 -1088.437190 10.397369 BFGS: 281 09:00:29 -1089.025394 10.501773 BFGS: 282 09:00:29 -1089.631558 10.549881 BFGS: 283 09:00:29 -1090.258469 10.661009 BFGS: 284 09:00:29 -1090.901587 10.647806 BFGS: 285 09:00:29 -1091.572688 11.004948 BFGS: 286 09:00:30 -1092.245491 11.195757 BFGS: 287 09:00:30 -1092.943755 11.241550 BFGS: 288 09:00:30 -1093.662295 11.273898 BFGS: 289 09:00:30 -1094.399910 11.294884 BFGS: 290 09:00:30 -1095.157222 11.308022 BFGS: 291 09:00:30 -1095.934136 11.317639 BFGS: 292 09:00:30 -1096.728896 11.317941 BFGS: 293 09:00:30 -1097.541922 11.313709 BFGS: 294 09:00:31 -1098.372556 11.302725 BFGS: 295 09:00:31 -1099.220727 11.286958 BFGS: 296 09:00:31 -1100.085878 11.265379 BFGS: 297 09:00:31 -1100.968494 11.235220 BFGS: 298 09:00:31 -1101.867246 11.203846 BFGS: 299 09:00:31 -1102.781969 11.168223 BFGS: 300 09:00:31 -1103.712383 11.127591 BFGS: 301 09:00:31 -1104.657783 11.080434 BFGS: 302 09:00:31 -1105.617546 11.031125 BFGS: 303 09:00:31 -1106.591080 10.977424 BFGS: 304 09:00:32 -1107.577278 10.917932 BFGS: 305 09:00:32 -1108.575849 10.856569 BFGS: 306 09:00:32 -1109.585943 10.792584 BFGS: 307 09:00:32 -1110.606621 10.724603 BFGS: 308 09:00:32 -1111.637350 10.653863 BFGS: 309 09:00:32 -1112.677294 10.579638 BFGS: 310 09:00:32 -1113.726260 10.502877 BFGS: 311 09:00:32 -1114.783570 10.422092 BFGS: 312 09:00:32 -1115.849068 10.339074 BFGS: 313 09:00:33 -1116.920367 10.252533 BFGS: 314 09:00:33 -1117.997286 10.164734 BFGS: 315 09:00:33 -1119.078677 10.074105 BFGS: 316 09:00:33 -1120.163852 9.981626 BFGS: 317 09:00:33 -1121.251933 9.885615 BFGS: 318 09:00:33 -1122.341856 9.786894 BFGS: 319 09:00:33 -1123.433681 9.690609 BFGS: 320 09:00:33 -1124.525832 9.588278 BFGS: 321 09:00:33 -1125.617927 9.486915 BFGS: 322 09:00:34 -1126.708299 9.382667 BFGS: 323 09:00:34 -1127.796474 9.279489 BFGS: 324 09:00:34 -1128.881216 9.171910 BFGS: 325 09:00:34 -1129.961827 9.066537 BFGS: 326 09:00:34 -1131.035295 8.959576 BFGS: 327 09:00:34 -1132.103190 8.854841 BFGS: 328 09:00:34 -1133.164432 8.744416 BFGS: 329 09:00:34 -1134.219594 8.633590 BFGS: 330 09:00:34 -1135.267746 8.517166 BFGS: 331 09:00:35 -1136.309070 8.398990 BFGS: 332 09:00:35 -1137.342591 8.274781 BFGS: 333 09:00:35 -1138.368946 8.147862 BFGS: 334 09:00:35 -1139.386713 8.013457 BFGS: 335 09:00:35 -1140.394779 7.875258 BFGS: 336 09:00:35 -1141.393826 7.733595 BFGS: 337 09:00:35 -1142.382357 7.584154 BFGS: 338 09:00:35 -1143.360063 7.429596 BFGS: 339 09:00:35 -1144.325944 7.268678 BFGS: 340 09:00:35 -1145.279907 7.100192 BFGS: 341 09:00:35 -1146.220654 6.922188 BFGS: 342 09:00:36 -1147.147707 6.738102 BFGS: 343 09:00:36 -1148.059937 6.544268 BFGS: 344 09:00:36 -1148.956600 6.344550 BFGS: 345 09:00:36 -1149.837199 6.132664 BFGS: 346 09:00:36 -1150.701824 5.918271 BFGS: 347 09:00:36 -1151.547539 5.684722 BFGS: 348 09:00:36 -1152.376027 5.452714 BFGS: 349 09:00:36 -1153.182995 5.194094 BFGS: 350 09:00:37 -1153.970852 4.942316 BFGS: 351 09:00:37 -1154.736400 4.660254 BFGS: 352 09:00:37 -1155.481645 4.410715 BFGS: 353 09:00:37 -1156.202794 4.394111 BFGS: 354 09:00:37 -1156.901249 4.422873 BFGS: 355 09:00:37 -1157.573653 4.453546 BFGS: 356 09:00:37 -1158.222265 4.480373 BFGS: 357 09:00:37 -1158.842796 4.510633 BFGS: 358 09:00:37 -1159.438173 4.536830 BFGS: 359 09:00:38 -1160.003879 4.566576 BFGS: 360 09:00:38 -1160.543546 4.595647 BFGS: 361 09:00:38 -1161.052528 4.624756 BFGS: 362 09:00:38 -1161.534642 4.652315 BFGS: 363 09:00:38 -1161.985381 4.680590 BFGS: 364 09:00:38 -1162.409432 4.700407 BFGS: 365 09:00:38 -1162.801724 4.731287 BFGS: 366 09:00:38 -1163.168423 4.749623 BFGS: 367 09:00:38 -1163.504254 4.772574 BFGS: 368 09:00:39 -1163.817392 4.786869 BFGS: 369 09:00:39 -1164.102711 4.810117 BFGS: 370 09:00:39 -1164.369660 4.824810 BFGS: 371 09:00:39 -1164.614520 4.845440 BFGS: 372 09:00:39 -1164.848545 4.849904 BFGS: 373 09:00:39 -1165.068160 4.861681 BFGS: 374 09:00:39 -1165.284654 5.333778 BFGS: 375 09:00:39 -1165.497963 5.925021 BFGS: 376 09:00:39 -1165.716271 6.453495 BFGS: 377 09:00:39 -1165.941240 7.028858 BFGS: 378 09:00:40 -1166.177507 7.558019 BFGS: 379 09:00:40 -1166.425273 8.112596 BFGS: 380 09:00:40 -1166.685603 8.649520 BFGS: 381 09:00:40 -1166.958530 9.192418 BFGS: 382 09:00:40 -1167.242769 9.737027 BFGS: 383 09:00:40 -1167.536535 10.287661 BFGS: 384 09:00:40 -1167.839558 10.843224 BFGS: 385 09:00:40 -1168.146498 11.409961 BFGS: 386 09:00:40 -1168.457208 11.990828 BFGS: 387 09:00:40 -1168.775532 12.584352 BFGS: 388 09:00:41 -1169.108614 13.182182 BFGS: 389 09:00:41 -1169.461064 13.778617 BFGS: 390 09:00:41 -1169.839937 14.372874 BFGS: 391 09:00:41 -1170.250648 14.950988 BFGS: 392 09:00:41 -1170.699508 15.520105 BFGS: 393 09:00:41 -1171.193920 16.064364 BFGS: 394 09:00:41 -1171.739589 16.589277 BFGS: 395 09:00:41 -1172.342095 17.074901 BFGS: 396 09:00:41 -1173.002382 17.538900 BFGS: 397 09:00:41 -1173.723124 17.967969 BFGS: 398 09:00:41 -1174.503789 18.374561 BFGS: 399 09:00:42 -1175.347354 18.734394 BFGS: 400 09:00:42 -1176.249058 19.079961 BFGS: 401 09:00:42 -1177.211384 19.380630 BFGS: 402 09:00:42 -1178.228970 19.668328 BFGS: 403 09:00:42 -1179.303560 19.913502 BFGS: 404 09:00:42 -1180.428984 20.147703 BFGS: 405 09:00:42 -1181.606794 20.342057 BFGS: 406 09:00:42 -1182.830661 20.529739 BFGS: 407 09:00:42 -1184.102119 20.681367 BFGS: 408 09:00:42 -1185.415235 20.819001 BFGS: 409 09:00:43 -1186.769153 20.929951 BFGS: 410 09:00:43 -1188.159199 21.028633 BFGS: 411 09:00:43 -1189.584769 21.107009 BFGS: 412 09:00:43 -1191.041685 21.169229 BFGS: 413 09:00:43 -1192.528467 21.217806 BFGS: 414 09:00:43 -1194.043616 21.249430 BFGS: 415 09:00:43 -1195.582387 21.270918 BFGS: 416 09:00:43 -1197.145441 21.276112 BFGS: 417 09:00:43 -1198.728199 21.274209 BFGS: 418 09:00:43 -1200.330273 21.260510 BFGS: 419 09:00:44 -1201.949971 21.236013 BFGS: 420 09:00:44 -1203.584186 21.207462 BFGS: 421 09:00:44 -1205.232862 21.165002 BFGS: 422 09:00:44 -1206.893120 21.121575 BFGS: 423 09:00:44 -1208.564593 21.066278 BFGS: 424 09:00:44 -1210.243890 21.009073 BFGS: 425 09:00:44 -1211.931128 20.944521 BFGS: 426 09:00:44 -1213.622207 20.878673 BFGS: 427 09:00:44 -1215.319123 20.804254 BFGS: 428 09:00:44 -1217.018473 20.729504 BFGS: 429 09:00:45 -1218.718645 20.651216 BFGS: 430 09:00:45 -1220.416364 20.573493 BFGS: 431 09:00:45 -1222.113592 20.490307 BFGS: 432 09:00:45 -1223.804910 20.415225 BFGS: 433 09:00:45 -1225.494763 20.324615 BFGS: 434 09:00:45 -1227.174448 20.248851 BFGS: 435 09:00:45 -1228.854040 20.150725 BFGS: 436 09:00:45 -1230.522916 20.062148 BFGS: 437 09:00:45 -1232.187210 19.960529 BFGS: 438 09:00:46 -1233.840385 19.859149 BFGS: 439 09:00:46 -1235.485191 19.745650 BFGS: 440 09:00:46 -1237.117534 19.628562 BFGS: 441 09:00:46 -1238.738984 19.500345 BFGS: 442 09:00:46 -1240.343390 19.368909 BFGS: 443 09:00:46 -1241.934301 19.215708 BFGS: 444 09:00:46 -1243.506327 19.058418 BFGS: 445 09:00:46 -1245.061975 18.877548 BFGS: 446 09:00:46 -1246.594993 18.681862 BFGS: 447 09:00:46 -1248.105182 18.466945 BFGS: 448 09:00:47 -1249.587905 18.237838 BFGS: 449 09:00:47 -1251.042081 17.979271 BFGS: 450 09:00:47 -1252.466657 17.691175 BFGS: 451 09:00:47 -1253.854744 17.379365 BFGS: 452 09:00:47 -1255.208301 17.031161 BFGS: 453 09:00:47 -1256.514849 16.659098 BFGS: 454 09:00:47 -1257.784493 16.221586 BFGS: 455 09:00:47 -1259.002252 15.758917 BFGS: 456 09:00:47 -1260.174453 15.219445 BFGS: 457 09:00:47 -1261.288293 14.644066 BFGS: 458 09:00:47 -1262.351400 13.969975 BFGS: 459 09:00:48 -1263.352644 13.237687 BFGS: 460 09:00:48 -1264.300002 12.381522 BFGS: 461 09:00:48 -1265.187461 11.426762 BFGS: 462 09:00:48 -1266.035596 10.263424 BFGS: 463 09:00:48 -1266.815420 9.963177 BFGS: 464 09:00:48 -1267.514843 11.085512 BFGS: 465 09:00:48 -1268.196888 11.917291 BFGS: 466 09:00:48 -1268.904952 12.202236 BFGS: 467 09:00:48 -1269.676521 11.999757 BFGS: 468 09:00:48 -1270.502369 11.005581 BFGS: 469 09:00:49 -1271.365694 9.338033 BFGS: 470 09:00:49 -1272.161833 6.443785 BFGS: 471 09:00:49 -1272.622003 3.428184 BFGS: 472 09:00:49 -1272.776666 2.539509 BFGS: 473 09:00:49 -1272.833332 2.024775 BFGS: 474 09:00:49 -1272.885405 1.376169 BFGS: 475 09:00:49 -1272.926889 1.104952 BFGS: 476 09:00:49 -1272.999552 1.239649 BFGS: 477 09:00:49 -1273.189049 1.419468 BFGS: 478 09:00:50 -1273.415016 2.016141 BFGS: 479 09:00:50 -1273.626285 2.517724 BFGS: 480 09:00:50 -1273.809919 2.582814 BFGS: 481 09:00:50 -1273.954380 1.758103 BFGS: 482 09:00:50 -1274.047210 0.997459 BFGS: 483 09:00:50 -1274.092005 1.046259 BFGS: 484 09:00:50 -1274.149945 1.010959 BFGS: 485 09:00:50 -1274.212116 0.858649 BFGS: 486 09:00:50 -1274.262654 0.625307 BFGS: 487 09:00:50 -1274.291632 0.615866 BFGS: 488 09:00:50 -1274.309569 0.732393 BFGS: 489 09:00:51 -1274.320063 0.658789 BFGS: 490 09:00:51 -1274.324726 0.496529 BFGS: 491 09:00:51 -1274.328125 0.338093 BFGS: 492 09:00:51 -1274.333168 0.303989 BFGS: 493 09:00:51 -1274.339557 0.194459 BFGS: 494 09:00:51 -1274.344044 0.129301 BFGS: 495 09:00:51 -1274.345260 0.053245 BFGS: 496 09:00:51 -1274.345363 0.007237 BFGS: 497 09:00:51 -1274.345366 0.000806 BFGS: 498 09:00:52 -1274.345366 0.000234 BFGS: 499 09:00:52 -1274.345366 0.000008 BFGS: 500 09:00:52 -1274.345366 0.000001 BFGS: 501 09:00:52 -1274.345366 0.000000 BFGS: 502 09:00:52 -1274.345366 0.000000 Minimization converged after 502 steps. Maximum force component: 1.795426676648906e-09 eV/Angstrom Maximum stress component: 2.494705154031856e-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. 0. 0.27161945] [0.66666667 0.33333333 0.60495279] [0.33333333 0.66666667 0.93828612] [1. 0. 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([[11.32560728578509, 5.35002975549214e-12, -4.034396813297412e-17], [-5.6628036428971935, 9.808263622773342, -2.1207615058118555e-16], [-1.168578062358088e-16, 2.3373202202024367e-16, 5.199177957394882]]) forces = [[ 1.79542668e-09 -3.26631282e-10 -7.78419739e-10] [-6.14842351e-10 1.71820075e-09 -7.78419739e-10] [-1.18058433e-09 -1.39156947e-09 -7.78419739e-10] [ 1.79542668e-09 -3.26631282e-10 -7.78419739e-10] [-6.14842351e-10 1.71820075e-09 -7.78419739e-10] [-1.18058433e-09 -1.39156947e-09 -7.78419739e-10] [ 1.79542668e-09 -3.26631282e-10 -7.78419739e-10] [-6.14842351e-10 1.71820075e-09 -7.78419739e-10] [-1.18058433e-09 -1.39156947e-09 -7.78419739e-10] [-1.79542668e-09 3.26631282e-10 7.78419739e-10] [ 6.14842351e-10 -1.71820075e-09 7.78419739e-10] [ 1.18058433e-09 1.39156947e-09 7.78419739e-10] [-1.79542668e-09 3.26631282e-10 7.78419739e-10] [ 6.14842351e-10 -1.71820075e-09 7.78419739e-10] [ 1.18058433e-09 1.39156947e-09 7.78419739e-10] [-1.79542668e-09 3.26631282e-10 7.78419739e-10] [ 6.14842351e-10 -1.71820075e-09 7.78419739e-10] [ 1.18058433e-09 1.39156947e-09 7.78419739e-10] [ 1.43891241e-26 -2.87367901e-26 -6.37543564e-10] [ 1.43454451e-26 -2.87436678e-26 -6.37543564e-10] [ 1.44010365e-26 -2.87574231e-26 -6.37543564e-10] [-1.43295619e-26 2.86886466e-26 6.37543564e-10] [-1.43295619e-26 2.87161572e-26 6.37543564e-10] [-1.43454451e-26 2.87161572e-26 6.37543564e-10] [ 1.33191949e-09 -5.44352699e-11 7.05256479e-10] [-6.18817419e-10 1.18069375e-09 7.05256479e-10] [-7.13102073e-10 -1.12625848e-09 7.05256479e-10] [ 1.33191949e-09 -5.44352699e-11 7.05256479e-10] [-6.18817419e-10 1.18069375e-09 7.05256479e-10] [-7.13102073e-10 -1.12625848e-09 7.05256479e-10] [ 1.33191949e-09 -5.44352699e-11 7.05256479e-10] [-6.18817419e-10 1.18069375e-09 7.05256479e-10] [-7.13102073e-10 -1.12625848e-09 7.05256479e-10] [-1.33191949e-09 5.44352699e-11 -7.05256479e-10] [ 6.18817419e-10 -1.18069375e-09 -7.05256479e-10] [ 7.13102073e-10 1.12625848e-09 -7.05256479e-10] [-1.33191949e-09 5.44352699e-11 -7.05256479e-10] [ 6.18817419e-10 -1.18069375e-09 -7.05256479e-10] [ 7.13102073e-10 1.12625848e-09 -7.05256479e-10] [-1.33191949e-09 5.44352699e-11 -7.05256479e-10] [ 6.18817419e-10 -1.18069375e-09 -7.05256479e-10] [ 7.13102073e-10 1.12625848e-09 -7.05256479e-10]] stress = [2.87335756e-11 2.87335756e-11 2.49470515e-10 2.36295601e-27 7.54144936e-28 4.90140576e-26] energy per atom = -30.34155633101586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0