element(s): ['Mo', 'S'] 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: ['9.312171', '1.1887898', '0.22155979', '0.21357065', '0.40435064', '0.55047443', '0.39106956', '0.13147612', '0.73364809'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S', 'S'] representative atom coordinates = [[0.16100919 0.9851146 0.38946524] [0. 0. 0.22155979] [0.31491683 0.28725514 0.41873126]] spacegroup = 148 cell = [[9.3122, 0, 0], [-4.6561, 8.0646017651215, 0], [0, 0, 11.0702]] ========================================= Step Time Energy fmax BFGS: 0 16:06:41 -662.085933 80.1123 BFGS: 1 16:06:42 -720.009731 32.5949 BFGS: 2 16:06:42 -742.390347 30.5115 BFGS: 3 16:06:43 -762.238930 23.2151 BFGS: 4 16:06:43 -776.769408 16.1587 BFGS: 5 16:06:43 -786.938087 12.0264 BFGS: 6 16:06:44 -794.099014 8.3782 BFGS: 7 16:06:44 -799.266552 5.3934 BFGS: 8 16:06:45 -802.758197 3.7078 BFGS: 9 16:06:46 -805.022430 2.9556 BFGS: 10 16:06:46 -806.957991 3.6186 BFGS: 11 16:06:47 -808.834704 4.2387 BFGS: 12 16:06:47 -810.738670 4.8340 BFGS: 13 16:06:48 -812.717451 5.4341 BFGS: 14 16:06:49 -814.799806 6.0161 BFGS: 15 16:06:50 -817.004315 6.6002 BFGS: 16 16:06:50 -819.344167 7.1909 BFGS: 17 16:06:51 -821.823722 7.7938 BFGS: 18 16:06:51 -824.440121 8.3859 BFGS: 19 16:06:51 -827.204156 8.9808 BFGS: 20 16:06:52 -830.115729 9.5674 BFGS: 21 16:06:53 -833.183277 10.1684 BFGS: 22 16:06:53 -836.401712 10.7761 BFGS: 23 16:06:54 -839.773030 11.3783 BFGS: 24 16:06:54 -843.298663 11.9811 BFGS: 25 16:06:55 -846.980147 12.5822 BFGS: 26 16:06:56 -850.815075 13.1789 BFGS: 27 16:06:56 -854.801323 13.7765 BFGS: 28 16:06:57 -858.937453 14.3754 BFGS: 29 16:06:58 -863.215342 14.9672 BFGS: 30 16:06:58 -867.628911 15.5526 BFGS: 31 16:06:59 -872.169058 16.1305 BFGS: 32 16:06:59 -876.827001 16.6920 BFGS: 33 16:07:00 -881.590622 17.2404 BFGS: 34 16:07:00 -886.443804 17.7727 BFGS: 35 16:07:01 -891.367716 18.2923 BFGS: 36 16:07:02 -896.336079 18.7839 BFGS: 37 16:07:02 -901.330280 19.2480 BFGS: 38 16:07:03 -906.315041 19.6815 BFGS: 39 16:07:03 -911.258540 20.0800 BFGS: 40 16:07:04 -916.128408 20.4502 BFGS: 41 16:07:04 -920.882547 20.7642 BFGS: 42 16:07:05 -925.493427 21.0346 BFGS: 43 16:07:06 -929.907713 21.2448 BFGS: 44 16:07:06 -933.955932 21.3493 BFGS: 45 16:07:07 -937.689574 21.3794 BFGS: 46 16:07:07 -941.278870 21.3864 BFGS: 47 16:07:08 -944.827254 21.3838 BFGS: 48 16:07:08 -948.312917 21.3653 BFGS: 49 16:07:09 -951.758712 21.3349 BFGS: 50 16:07:09 -955.157534 21.3126 BFGS: 51 16:07:09 -958.494874 21.2551 BFGS: 52 16:07:09 -961.817990 21.1926 BFGS: 53 16:07:10 -965.096668 21.1171 BFGS: 54 16:07:10 -968.357912 21.0439 BFGS: 55 16:07:11 -971.565263 20.9407 BFGS: 56 16:07:11 -974.791756 20.8432 BFGS: 57 16:07:11 -977.930541 20.7220 BFGS: 58 16:07:12 -981.146630 20.6146 BFGS: 59 16:07:12 -984.216316 20.4580 BFGS: 60 16:07:12 -987.455037 20.3535 BFGS: 61 16:07:13 -990.462780 20.1625 BFGS: 62 16:07:13 -993.690863 20.0407 BFGS: 63 16:07:14 -996.711432 19.8386 BFGS: 64 16:07:14 -999.884993 19.6808 BFGS: 65 16:07:15 -1002.951157 19.4728 BFGS: 66 16:07:15 -1006.111543 19.2927 BFGS: 67 16:07:16 -1009.219706 19.0741 BFGS: 68 16:07:16 -1012.412676 18.8587 BFGS: 69 16:07:17 -1015.596707 18.6142 BFGS: 70 16:07:17 -1018.879962 18.3736 BFGS: 71 16:07:17 -1022.181589 18.1034 BFGS: 72 16:07:18 -1025.601297 17.8389 BFGS: 73 16:07:19 -1029.063950 17.5380 BFGS: 74 16:07:19 -1032.648728 17.2348 BFGS: 75 16:07:20 -1036.225778 16.9225 BFGS: 76 16:07:20 -1039.763846 16.6055 BFGS: 77 16:07:21 -1043.252559 16.2851 BFGS: 78 16:07:22 -1046.678304 15.9573 BFGS: 79 16:07:24 -1050.060739 15.6223 BFGS: 80 16:07:26 -1053.357784 15.2726 BFGS: 81 16:07:28 -1056.590287 14.9157 BFGS: 82 16:07:28 -1059.735404 14.5469 BFGS: 83 16:07:30 -1062.831262 14.1674 BFGS: 84 16:07:30 -1065.839056 13.7776 BFGS: 85 16:07:31 -1068.821162 13.4211 BFGS: 86 16:07:32 -1071.702270 13.1972 BFGS: 87 16:07:33 -1074.632294 12.9422 BFGS: 88 16:07:33 -1077.387887 12.6883 BFGS: 89 16:07:34 -1080.346766 12.3822 BFGS: 90 16:07:35 -1082.955934 12.1014 BFGS: 91 16:07:36 -1085.974611 11.7217 BFGS: 92 16:07:36 -1088.551865 11.3790 BFGS: 93 16:07:37 -1091.525857 10.9124 BFGS: 94 16:07:38 -1094.203291 10.4459 BFGS: 95 16:07:38 -1096.762869 9.9192 BFGS: 96 16:07:39 -1098.957228 9.4108 BFGS: 97 16:07:40 -1100.909269 8.8872 BFGS: 98 16:07:41 -1102.583048 8.3772 BFGS: 99 16:07:41 -1104.064375 7.8656 BFGS: 100 16:07:42 -1105.352021 7.3715 BFGS: 101 16:07:43 -1106.506798 6.8907 BFGS: 102 16:07:43 -1107.525149 6.4107 BFGS: 103 16:07:43 -1108.450302 5.9212 BFGS: 104 16:07:44 -1109.267244 5.4378 BFGS: 105 16:07:45 -1110.009566 4.9361 BFGS: 106 16:07:45 -1110.658921 4.4346 BFGS: 107 16:07:46 -1111.245368 3.9234 BFGS: 108 16:07:47 -1111.750088 3.4056 BFGS: 109 16:07:47 -1112.199539 2.8708 BFGS: 110 16:07:47 -1112.577414 2.3399 BFGS: 111 16:07:48 -1112.904723 1.9681 BFGS: 112 16:07:48 -1113.169785 2.0616 BFGS: 113 16:07:49 -1113.388498 2.3447 BFGS: 114 16:07:50 -1113.553926 2.6464 BFGS: 115 16:07:51 -1113.677530 2.8287 BFGS: 116 16:07:51 -1113.760516 3.0076 BFGS: 117 16:07:51 -1113.817842 2.9297 BFGS: 118 16:07:51 -1113.869325 2.7909 BFGS: 119 16:07:51 -1113.934835 2.3934 BFGS: 120 16:07:51 -1113.995131 1.9843 BFGS: 121 16:07:51 -1114.044737 1.6203 BFGS: 122 16:07:51 -1114.097892 1.4345 BFGS: 123 16:07:51 -1114.152716 1.3330 BFGS: 124 16:07:51 -1114.207560 1.3229 BFGS: 125 16:07:52 -1114.257619 1.3161 BFGS: 126 16:07:52 -1114.302143 1.3299 BFGS: 127 16:07:52 -1114.340455 1.3313 BFGS: 128 16:07:52 -1114.371652 1.3440 BFGS: 129 16:07:52 -1114.396823 1.3180 BFGS: 130 16:07:53 -1114.416744 1.2865 BFGS: 131 16:07:53 -1114.433023 1.2247 BFGS: 132 16:07:54 -1114.446158 1.1627 BFGS: 133 16:07:55 -1114.457226 1.0788 BFGS: 134 16:07:55 -1114.466795 1.0006 BFGS: 135 16:07:56 -1114.475365 0.8933 BFGS: 136 16:07:57 -1114.483144 0.7840 BFGS: 137 16:07:58 -1114.490653 0.6637 BFGS: 138 16:07:58 -1114.498025 0.5440 BFGS: 139 16:07:59 -1114.505657 0.4182 BFGS: 140 16:08:01 -1114.513857 0.3016 BFGS: 141 16:08:02 -1114.523385 0.1730 BFGS: 142 16:08:02 -1114.534005 0.2144 BFGS: 143 16:08:03 -1114.545861 0.2976 BFGS: 144 16:08:03 -1114.559107 0.3848 BFGS: 145 16:08:04 -1114.574606 0.4764 BFGS: 146 16:08:04 -1114.592235 0.5777 BFGS: 147 16:08:05 -1114.612122 0.6837 BFGS: 148 16:08:05 -1114.634421 0.8411 BFGS: 149 16:08:05 -1114.659151 0.9915 BFGS: 150 16:08:05 -1114.686706 1.1482 BFGS: 151 16:08:05 -1114.717226 1.2996 BFGS: 152 16:08:05 -1114.751048 1.4558 BFGS: 153 16:08:05 -1114.788363 1.6073 BFGS: 154 16:08:06 -1114.829473 1.7629 BFGS: 155 16:08:07 -1114.874603 1.9139 BFGS: 156 16:08:07 -1114.924612 2.0585 BFGS: 157 16:08:07 -1114.979497 2.2098 BFGS: 158 16:08:08 -1115.039214 2.3627 BFGS: 159 16:08:09 -1115.104065 2.5222 BFGS: 160 16:08:09 -1115.174355 2.6906 BFGS: 161 16:08:10 -1115.251120 2.8631 BFGS: 162 16:08:10 -1115.334242 3.0357 BFGS: 163 16:08:10 -1115.423764 3.2150 BFGS: 164 16:08:11 -1115.519595 3.3916 BFGS: 165 16:08:11 -1115.622053 3.5748 BFGS: 166 16:08:11 -1115.731136 3.7537 BFGS: 167 16:08:12 -1115.847412 3.9463 BFGS: 168 16:08:12 -1115.971010 4.1262 BFGS: 169 16:08:13 -1116.102343 4.3210 BFGS: 170 16:08:13 -1116.240688 4.4960 BFGS: 171 16:08:13 -1116.388061 4.7140 BFGS: 172 16:08:14 -1116.522836 5.0120 BFGS: 173 16:08:14 -1116.698421 5.1819 BFGS: 174 16:08:15 -1116.870715 5.3885 BFGS: 175 16:08:15 -1117.012824 5.6975 BFGS: 176 16:08:16 -1117.219266 5.8869 BFGS: 177 16:08:17 -1117.430933 6.0825 BFGS: 178 16:08:17 -1117.652426 6.2778 BFGS: 179 16:08:17 -1117.883637 6.4742 BFGS: 180 16:08:18 -1118.125638 6.6735 BFGS: 181 16:08:18 -1118.378073 6.8731 BFGS: 182 16:08:19 -1118.640846 7.0754 BFGS: 183 16:08:19 -1118.915100 7.2797 BFGS: 184 16:08:19 -1119.200232 7.4832 BFGS: 185 16:08:20 -1119.496213 7.6870 BFGS: 186 16:08:20 -1119.803331 7.8893 BFGS: 187 16:08:20 -1120.121784 8.0959 BFGS: 188 16:08:21 -1120.451707 8.3024 BFGS: 189 16:08:21 -1120.793297 8.5087 BFGS: 190 16:08:22 -1121.147893 8.7110 BFGS: 191 16:08:22 -1121.515563 8.9203 BFGS: 192 16:08:23 -1121.896149 9.1329 BFGS: 193 16:08:24 -1122.289111 9.3433 BFGS: 194 16:08:25 -1122.695249 9.5566 BFGS: 195 16:08:25 -1123.114552 9.7728 BFGS: 196 16:08:26 -1123.547011 9.9815 BFGS: 197 16:08:27 -1123.992266 10.1908 BFGS: 198 16:08:28 -1124.450545 10.4005 BFGS: 199 16:08:28 -1124.922022 10.6104 BFGS: 200 16:08:29 -1125.406872 10.8204 BFGS: 201 16:08:29 -1125.905271 11.0305 BFGS: 202 16:08:29 -1126.417537 11.2472 BFGS: 203 16:08:30 -1126.944340 11.4577 BFGS: 204 16:08:30 -1127.485297 11.6664 BFGS: 205 16:08:30 -1128.040394 11.8759 BFGS: 206 16:08:31 -1128.610012 12.0921 BFGS: 207 16:08:31 -1129.195157 12.3033 BFGS: 208 16:08:31 -1129.795509 12.5150 BFGS: 209 16:08:31 -1130.411425 12.7200 BFGS: 210 16:08:32 -1131.043660 12.9316 BFGS: 211 16:08:32 -1131.691210 13.1415 BFGS: 212 16:08:32 -1132.354931 13.3466 BFGS: 213 16:08:33 -1133.034773 13.5569 BFGS: 214 16:08:33 -1133.731345 13.7720 BFGS: 215 16:08:34 -1134.445577 13.9775 BFGS: 216 16:08:34 -1135.177179 14.1853 BFGS: 217 16:08:34 -1135.926784 14.3921 BFGS: 218 16:08:34 -1136.694041 14.6014 BFGS: 219 16:08:34 -1137.480160 14.8068 BFGS: 220 16:08:34 -1138.284466 15.0111 BFGS: 221 16:08:34 -1139.107367 15.2143 BFGS: 222 16:08:34 -1139.949051 15.4162 BFGS: 223 16:08:35 -1140.809792 15.6167 BFGS: 224 16:08:35 -1141.689917 15.8219 BFGS: 225 16:08:35 -1142.590877 16.0169 BFGS: 226 16:08:35 -1143.511235 16.2122 BFGS: 227 16:08:36 -1144.451216 16.4048 BFGS: 228 16:08:36 -1145.411071 16.5955 BFGS: 229 16:08:36 -1146.390955 16.7833 BFGS: 230 16:08:37 -1147.390835 16.9681 BFGS: 231 16:08:37 -1148.410679 17.1494 BFGS: 232 16:08:37 -1149.450306 17.3269 BFGS: 233 16:08:37 -1150.509482 17.5002 BFGS: 234 16:08:38 -1151.587833 17.6688 BFGS: 235 16:08:38 -1152.685044 17.8388 BFGS: 236 16:08:38 -1153.801994 17.9910 BFGS: 237 16:08:39 -1154.936092 18.1523 BFGS: 238 16:08:39 -1156.090370 18.2983 BFGS: 239 16:08:39 -1157.259971 18.4354 BFGS: 240 16:08:40 -1158.444715 18.5740 BFGS: 241 16:08:40 -1159.644019 18.6938 BFGS: 242 16:08:40 -1160.853643 18.8076 BFGS: 243 16:08:40 -1162.072746 18.9089 BFGS: 244 16:08:41 -1163.298481 19.0031 BFGS: 245 16:08:41 -1164.529632 19.0832 BFGS: 246 16:08:41 -1165.762811 19.1624 BFGS: 247 16:08:41 -1166.998040 19.2169 BFGS: 248 16:08:41 -1168.228698 19.2684 BFGS: 249 16:08:42 -1169.467093 19.3658 BFGS: 250 16:08:42 -1170.663052 19.3252 BFGS: 251 16:08:42 -1171.874677 19.3503 BFGS: 252 16:08:43 -1173.078553 19.3652 BFGS: 253 16:08:43 -1174.275627 19.3625 BFGS: 254 16:08:43 -1175.465049 19.3532 BFGS: 255 16:08:44 -1176.648012 19.3426 BFGS: 256 16:08:44 -1177.826854 19.3171 BFGS: 257 16:08:44 -1178.998884 19.2843 BFGS: 258 16:08:45 -1180.166426 19.2447 BFGS: 259 16:08:45 -1181.329812 19.1986 BFGS: 260 16:08:45 -1182.489796 19.1522 BFGS: 261 16:08:45 -1183.647560 19.0920 BFGS: 262 16:08:46 -1184.802364 19.0381 BFGS: 263 16:08:46 -1185.954726 18.9648 BFGS: 264 16:08:46 -1187.105000 18.8905 BFGS: 265 16:08:46 -1188.250495 18.8186 BFGS: 266 16:08:46 -1189.396873 18.7353 BFGS: 267 16:08:47 -1190.541222 18.6502 BFGS: 268 16:08:47 -1191.684207 18.5618 BFGS: 269 16:08:47 -1192.826664 18.4829 BFGS: 270 16:08:47 -1193.968588 18.3851 BFGS: 271 16:08:47 -1195.109898 18.2883 BFGS: 272 16:08:47 -1196.249925 18.1887 BFGS: 273 16:08:48 -1197.389799 18.0875 BFGS: 274 16:08:48 -1198.529492 17.9841 BFGS: 275 16:08:48 -1199.669504 17.8856 BFGS: 276 16:08:48 -1200.810011 17.7766 BFGS: 277 16:08:49 -1201.951149 17.6736 BFGS: 278 16:08:49 -1203.091872 17.5646 BFGS: 279 16:08:49 -1204.233848 17.4515 BFGS: 280 16:08:49 -1205.374369 17.3362 BFGS: 281 16:08:49 -1206.517536 17.2276 BFGS: 282 16:08:50 -1207.662079 17.1058 BFGS: 283 16:08:50 -1208.809376 16.9861 BFGS: 284 16:08:50 -1209.957171 16.8620 BFGS: 285 16:08:51 -1211.107489 16.7409 BFGS: 286 16:08:51 -1212.259352 16.6110 BFGS: 287 16:08:51 -1213.413579 16.4798 BFGS: 288 16:08:51 -1214.569300 16.3452 BFGS: 289 16:08:52 -1215.729196 16.2353 BFGS: 290 16:08:52 -1216.892099 16.0848 BFGS: 291 16:08:52 -1218.057090 15.9405 BFGS: 292 16:08:53 -1219.220917 15.7891 BFGS: 293 16:08:53 -1220.388240 15.6375 BFGS: 294 16:08:53 -1221.555950 15.5417 BFGS: 295 16:08:53 -1222.726709 15.5599 BFGS: 296 16:08:54 -1223.898152 15.5718 BFGS: 297 16:08:54 -1225.072179 15.5661 BFGS: 298 16:08:54 -1226.243417 15.5682 BFGS: 299 16:08:54 -1227.420720 15.5648 BFGS: 300 16:08:54 -1228.598410 15.5554 BFGS: 301 16:08:54 -1229.777724 15.5429 BFGS: 302 16:08:54 -1230.957686 15.5104 BFGS: 303 16:08:54 -1232.135929 15.4780 BFGS: 304 16:08:54 -1233.311788 15.4379 BFGS: 305 16:08:54 -1234.486479 15.3911 BFGS: 306 16:08:54 -1235.658603 15.3331 BFGS: 307 16:08:55 -1236.830259 15.2672 BFGS: 308 16:08:55 -1237.996247 15.1906 BFGS: 309 16:08:55 -1239.160127 15.1066 BFGS: 310 16:08:55 -1240.317085 15.0057 BFGS: 311 16:08:55 -1241.471859 14.9017 BFGS: 312 16:08:55 -1242.613885 14.7766 BFGS: 313 16:08:55 -1243.755191 14.6511 BFGS: 314 16:08:55 -1244.875472 14.4978 BFGS: 315 16:08:55 -1246.000117 14.3425 BFGS: 316 16:08:55 -1247.091304 14.1530 BFGS: 317 16:08:55 -1248.194639 13.9886 BFGS: 318 16:08:55 -1249.248309 13.7693 BFGS: 319 16:08:56 -1250.315691 13.5752 BFGS: 320 16:08:56 -1251.328721 13.3242 BFGS: 321 16:08:56 -1252.339870 13.0933 BFGS: 322 16:08:56 -1253.299036 12.8170 BFGS: 323 16:08:56 -1254.237601 12.5438 BFGS: 324 16:08:56 -1255.119468 12.2382 BFGS: 325 16:08:56 -1255.964077 11.9334 BFGS: 326 16:08:56 -1256.738817 11.5852 BFGS: 327 16:08:56 -1257.450436 11.2464 BFGS: 328 16:08:56 -1258.051967 10.8885 BFGS: 329 16:08:56 -1258.557905 10.5466 BFGS: 330 16:08:56 -1258.947769 10.1754 BFGS: 331 16:08:56 -1259.237736 9.8433 BFGS: 332 16:08:57 -1259.411281 9.4613 BFGS: 333 16:08:57 -1259.487343 9.2665 BFGS: 334 16:08:57 -1259.517184 9.1207 BFGS: 335 16:08:57 -1259.553568 9.1485 BFGS: 336 16:08:58 -1259.591375 9.3316 BFGS: 337 16:08:58 -1259.600613 9.4021 BFGS: 338 16:08:58 -1259.608640 9.5346 BFGS: 339 16:08:58 -1259.610013 9.5284 BFGS: 340 16:08:58 -1259.612704 9.5156 BFGS: 341 16:08:58 -1259.617883 9.4822 BFGS: 342 16:08:58 -1259.626450 9.4468 BFGS: 343 16:08:59 -1259.647712 9.3995 BFGS: 344 16:08:59 -1259.695340 9.3506 BFGS: 345 16:08:59 -1259.811364 9.3025 BFGS: 346 16:08:59 -1260.038168 9.2704 BFGS: 347 16:08:59 -1260.294202 9.2635 BFGS: 348 16:08:59 -1260.581120 9.2505 BFGS: 349 16:08:59 -1260.892758 9.2335 BFGS: 350 16:09:00 -1261.222936 9.2126 BFGS: 351 16:09:00 -1261.567346 9.1879 BFGS: 352 16:09:00 -1261.922968 9.1584 BFGS: 353 16:09:00 -1262.287193 9.1353 BFGS: 354 16:09:00 -1262.659110 9.1029 BFGS: 355 16:09:00 -1263.036947 9.0661 BFGS: 356 16:09:00 -1263.419884 9.0275 BFGS: 357 16:09:01 -1263.807289 8.9968 BFGS: 358 16:09:01 -1264.198104 8.9614 BFGS: 359 16:09:01 -1264.589467 8.9203 BFGS: 360 16:09:01 -1264.985389 8.8741 BFGS: 361 16:09:01 -1265.383407 8.8260 BFGS: 362 16:09:01 -1265.783047 8.7760 BFGS: 363 16:09:01 -1266.183842 8.7241 BFGS: 364 16:09:02 -1266.585445 8.6705 BFGS: 365 16:09:02 -1266.987670 8.6218 BFGS: 366 16:09:02 -1267.389966 8.5684 BFGS: 367 16:09:02 -1267.792303 8.5089 BFGS: 368 16:09:02 -1268.194165 8.4482 BFGS: 369 16:09:02 -1268.595495 8.3845 BFGS: 370 16:09:03 -1268.995833 8.3312 BFGS: 371 16:09:03 -1269.394727 8.2661 BFGS: 372 16:09:03 -1269.793044 8.1981 BFGS: 373 16:09:03 -1270.189901 8.1282 BFGS: 374 16:09:03 -1270.585166 8.0562 BFGS: 375 16:09:03 -1270.978640 7.9823 BFGS: 376 16:09:04 -1271.369204 7.9087 BFGS: 377 16:09:04 -1271.758645 7.8308 BFGS: 378 16:09:04 -1272.145678 7.7508 BFGS: 379 16:09:04 -1272.530276 7.6718 BFGS: 380 16:09:04 -1272.913104 7.5903 BFGS: 381 16:09:04 -1273.291857 7.5037 BFGS: 382 16:09:05 -1273.668036 7.4149 BFGS: 383 16:09:05 -1274.041145 7.3241 BFGS: 384 16:09:05 -1274.411087 7.2312 BFGS: 385 16:09:05 -1274.777676 7.1360 BFGS: 386 16:09:05 -1275.140784 7.0386 BFGS: 387 16:09:06 -1275.500255 6.9389 BFGS: 388 16:09:06 -1275.856245 6.8465 BFGS: 389 16:09:06 -1276.207356 6.7423 BFGS: 390 16:09:06 -1276.555310 6.6403 BFGS: 391 16:09:06 -1276.899595 6.5305 BFGS: 392 16:09:06 -1277.239207 6.4229 BFGS: 393 16:09:06 -1277.574468 6.3085 BFGS: 394 16:09:07 -1277.904870 6.1930 BFGS: 395 16:09:07 -1278.230537 6.0748 BFGS: 396 16:09:07 -1278.551819 5.9634 BFGS: 397 16:09:07 -1278.867164 5.8412 BFGS: 398 16:09:07 -1279.177926 5.7161 BFGS: 399 16:09:08 -1279.483389 5.5886 BFGS: 400 16:09:08 -1279.783545 5.4582 BFGS: 401 16:09:08 -1280.077549 5.3287 BFGS: 402 16:09:08 -1280.366514 5.1948 BFGS: 403 16:09:09 -1280.649600 5.0583 BFGS: 404 16:09:09 -1280.926858 4.9402 BFGS: 405 16:09:09 -1281.197661 4.8008 BFGS: 406 16:09:10 -1281.462528 4.6607 BFGS: 407 16:09:10 -1281.720970 4.5153 BFGS: 408 16:09:10 -1281.972814 4.3687 BFGS: 409 16:09:10 -1282.217920 4.2199 BFGS: 410 16:09:10 -1282.456171 4.0694 BFGS: 411 16:09:11 -1282.687360 3.9171 BFGS: 412 16:09:11 -1282.911514 3.7686 BFGS: 413 16:09:11 -1283.128732 3.6192 BFGS: 414 16:09:11 -1283.338056 3.4616 BFGS: 415 16:09:11 -1283.539664 3.3025 BFGS: 416 16:09:12 -1283.733591 3.1426 BFGS: 417 16:09:12 -1283.919527 2.9827 BFGS: 418 16:09:12 -1284.097402 2.8525 BFGS: 419 16:09:12 -1284.266969 2.7203 BFGS: 420 16:09:12 -1284.428137 2.5856 BFGS: 421 16:09:13 -1284.580692 2.4490 BFGS: 422 16:09:13 -1284.724528 2.3100 BFGS: 423 16:09:13 -1284.859545 2.1710 BFGS: 424 16:09:14 -1284.985479 2.0282 BFGS: 425 16:09:14 -1285.102320 1.8827 BFGS: 426 16:09:14 -1285.209815 1.7347 BFGS: 427 16:09:14 -1285.307790 1.5847 BFGS: 428 16:09:15 -1285.396118 1.4321 BFGS: 429 16:09:15 -1285.474627 1.2772 BFGS: 430 16:09:15 -1285.543178 1.1194 BFGS: 431 16:09:15 -1285.601589 0.9587 BFGS: 432 16:09:15 -1285.649695 0.7943 BFGS: 433 16:09:16 -1285.687715 0.6257 BFGS: 434 16:09:16 -1285.715041 0.4573 BFGS: 435 16:09:16 -1285.731481 0.2834 BFGS: 436 16:09:16 -1285.736486 0.1201 BFGS: 437 16:09:16 -1285.736848 0.0931 BFGS: 438 16:09:16 -1285.737421 0.0634 BFGS: 439 16:09:17 -1285.738308 0.0317 BFGS: 440 16:09:17 -1285.738433 0.0225 BFGS: 441 16:09:17 -1285.738548 0.0077 BFGS: 442 16:09:17 -1285.738554 0.0019 BFGS: 443 16:09:17 -1285.738554 0.0003 BFGS: 444 16:09:17 -1285.738554 0.0001 BFGS: 445 16:09:18 -1285.738554 0.0000 BFGS: 446 16:09:18 -1285.738554 0.0000 BFGS: 447 16:09:18 -1285.738554 0.0000 BFGS: 448 16:09:18 -1285.738554 0.0000 Minimization converged after 448 steps. Maximum force component: 1.6255648160536051e-09 eV/Angstrom Maximum stress component: 3.087558599665844e-11 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', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[2.51825831e-01 2.35438554e-02 3.97915954e-01] [9.76456145e-01 2.28281975e-01 3.97915954e-01] [7.71718025e-01 7.48174169e-01 3.97915954e-01] [9.18492497e-01 3.56877189e-01 7.31249288e-01] [6.43122811e-01 5.61615309e-01 7.31249288e-01] [4.38384691e-01 8.15075026e-02 7.31249288e-01] [5.85159164e-01 6.90210522e-01 6.45826210e-02] [3.09789478e-01 8.94948642e-01 6.45826210e-02] [1.05051358e-01 4.14840836e-01 6.45826210e-02] [7.48174169e-01 9.76456145e-01 6.02084046e-01] [2.35438554e-02 7.71718025e-01 6.02084046e-01] [2.28281975e-01 2.51825831e-01 6.02084046e-01] [4.14840836e-01 3.09789478e-01 9.35417379e-01] [6.90210522e-01 1.05051358e-01 9.35417379e-01] [8.94948642e-01 5.85159164e-01 9.35417379e-01] [8.15075026e-02 6.43122811e-01 2.68750712e-01] [3.56877189e-01 4.38384691e-01 2.68750712e-01] [5.61615309e-01 9.18492497e-01 2.68750712e-01] [1.35689396e-16 1.00000000e+00 2.50209615e-01] [6.66666667e-01 3.33333333e-01 5.83542948e-01] [3.33333333e-01 6.66666667e-01 9.16876282e-01] [1.35689396e-16 1.00000000e+00 7.49790385e-01] [6.66666667e-01 3.33333333e-01 8.31237182e-02] [3.33333333e-01 6.66666667e-01 4.16457052e-01] [5.23362027e-01 3.84583883e-01 4.50515106e-01] [6.15416117e-01 1.38778144e-01 4.50515106e-01] [8.61221856e-01 4.76637973e-01 4.50515106e-01] [1.90028693e-01 7.17917216e-01 7.83848439e-01] [2.82082784e-01 4.72111477e-01 7.83848439e-01] [5.27888523e-01 8.09971307e-01 7.83848439e-01] [8.56695360e-01 5.12505494e-02 1.17181772e-01] [9.48749451e-01 8.05444811e-01 1.17181772e-01] [1.94555189e-01 1.43304640e-01 1.17181772e-01] [4.76637973e-01 6.15416117e-01 5.49484894e-01] [3.84583883e-01 8.61221856e-01 5.49484894e-01] [1.38778144e-01 5.23362027e-01 5.49484894e-01] [1.43304640e-01 9.48749451e-01 8.82818228e-01] [5.12505494e-02 1.94555189e-01 8.82818228e-01] [8.05444811e-01 8.56695360e-01 8.82818228e-01] [8.09971307e-01 2.82082784e-01 2.16151561e-01] [7.17917216e-01 5.27888523e-01 2.16151561e-01] [4.72111477e-01 1.90028693e-01 2.16151561e-01]] cellpar = Cell([[7.294116788932143, -3.0333776084523505e-09, -1.437806114342403e-35], [-3.64705839183909, 6.316890438902558, -2.258637960224992e-35], [7.952639398529886e-36, -5.228780213380325e-35, 11.60727361567549]]) forces = [[-1.62556482e-09 2.16117779e-10 7.46423303e-11] [ 6.25618921e-10 -1.51583932e-09 7.46423303e-11] [ 9.99945895e-10 1.29972154e-09 7.46423303e-11] [-1.62556482e-09 2.16117779e-10 7.46423303e-11] [ 6.25618921e-10 -1.51583932e-09 7.46423303e-11] [ 9.99945895e-10 1.29972154e-09 7.46423303e-11] [-1.62556482e-09 2.16117779e-10 7.46423303e-11] [ 6.25618921e-10 -1.51583932e-09 7.46423303e-11] [ 9.99945895e-10 1.29972154e-09 7.46423303e-11] [ 1.62556482e-09 -2.16117779e-10 -7.46423303e-11] [-6.25618921e-10 1.51583932e-09 -7.46423303e-11] [-9.99945895e-10 -1.29972154e-09 -7.46423303e-11] [ 1.62556482e-09 -2.16117779e-10 -7.46423303e-11] [-6.25618921e-10 1.51583932e-09 -7.46423303e-11] [-9.99945895e-10 -1.29972154e-09 -7.46423303e-11] [ 1.62556482e-09 -2.16117779e-10 -7.46423303e-11] [-6.25618921e-10 1.51583932e-09 -7.46423303e-11] [-9.99945895e-10 -1.29972154e-09 -7.46423303e-11] [-6.95176063e-46 4.57071251e-45 -1.01464412e-09] [-6.95176063e-46 4.57071251e-45 -1.01464412e-09] [-6.95176063e-46 4.57071251e-45 -1.01464412e-09] [-8.95073446e-30 -1.99325916e-29 1.01464412e-09] [-5.11470541e-30 -2.65767888e-29 1.01464412e-09] [-8.31139628e-30 -2.32546902e-29 1.01464412e-09] [ 3.31501133e-10 -6.04146158e-10 2.93583945e-10] [ 3.57455354e-10 5.89161481e-10 2.93583945e-10] [-6.88956487e-10 1.49846767e-11 2.93583945e-10] [ 3.31501133e-10 -6.04146158e-10 2.93583945e-10] [ 3.57455354e-10 5.89161481e-10 2.93583945e-10] [-6.88956487e-10 1.49846767e-11 2.93583945e-10] [ 3.31501133e-10 -6.04146158e-10 2.93583945e-10] [ 3.57455354e-10 5.89161481e-10 2.93583945e-10] [-6.88956487e-10 1.49846767e-11 2.93583945e-10] [-3.31501133e-10 6.04146158e-10 -2.93583945e-10] [-3.57455354e-10 -5.89161481e-10 -2.93583945e-10] [ 6.88956487e-10 -1.49846767e-11 -2.93583945e-10] [-3.31501133e-10 6.04146158e-10 -2.93583945e-10] [-3.57455354e-10 -5.89161481e-10 -2.93583945e-10] [ 6.88956487e-10 -1.49846767e-11 -2.93583945e-10] [-3.31501133e-10 6.04146158e-10 -2.93583945e-10] [-3.57455354e-10 -5.89161481e-10 -2.93583945e-10] [ 6.88956487e-10 -1.49846767e-11 -2.93583945e-10]] stress = [-3.08755860e-11 -3.08755860e-11 7.91772426e-12 1.53015113e-31 2.65029950e-31 -1.14830739e-26] energy per atom = -30.612822720259942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0