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 12:17:42 -662.085933 80.112342 BFGS: 1 12:17:43 -720.009731 32.594868 BFGS: 2 12:17:44 -742.390347 30.511537 BFGS: 3 12:17:44 -762.238930 23.215111 BFGS: 4 12:17:45 -776.769408 16.158721 BFGS: 5 12:17:45 -786.938087 12.026410 BFGS: 6 12:17:46 -794.099014 8.378239 BFGS: 7 12:17:47 -799.266552 5.393418 BFGS: 8 12:17:47 -802.758197 3.707754 BFGS: 9 12:17:48 -805.022430 2.955647 BFGS: 10 12:17:49 -806.957991 3.618616 BFGS: 11 12:17:49 -808.834704 4.238731 BFGS: 12 12:17:50 -810.738670 4.834022 BFGS: 13 12:17:51 -812.717451 5.434140 BFGS: 14 12:17:51 -814.799806 6.016102 BFGS: 15 12:17:52 -817.004315 6.600212 BFGS: 16 12:17:53 -819.344167 7.190871 BFGS: 17 12:17:53 -821.823722 7.793800 BFGS: 18 12:17:54 -824.440121 8.385887 BFGS: 19 12:17:55 -827.204156 8.980827 BFGS: 20 12:17:55 -830.115729 9.567366 BFGS: 21 12:17:56 -833.183277 10.168389 BFGS: 22 12:17:57 -836.401712 10.776095 BFGS: 23 12:17:57 -839.773030 11.378274 BFGS: 24 12:17:58 -843.298663 11.981063 BFGS: 25 12:17:59 -846.980147 12.582198 BFGS: 26 12:17:59 -850.815075 13.178941 BFGS: 27 12:18:00 -854.801323 13.776460 BFGS: 28 12:18:00 -858.937453 14.375399 BFGS: 29 12:18:01 -863.215342 14.967187 BFGS: 30 12:18:02 -867.628911 15.552628 BFGS: 31 12:18:02 -872.169058 16.130450 BFGS: 32 12:18:03 -876.827001 16.692026 BFGS: 33 12:18:04 -881.590622 17.240362 BFGS: 34 12:18:04 -886.443804 17.772668 BFGS: 35 12:18:05 -891.367716 18.292298 BFGS: 36 12:18:05 -896.336079 18.783867 BFGS: 37 12:18:06 -901.330280 19.247997 BFGS: 38 12:18:06 -906.315041 19.681459 BFGS: 39 12:18:07 -911.258540 20.079986 BFGS: 40 12:18:08 -916.128408 20.450232 BFGS: 41 12:18:08 -920.882547 20.764173 BFGS: 42 12:18:09 -925.493427 21.034621 BFGS: 43 12:18:10 -929.907713 21.244793 BFGS: 44 12:18:10 -933.955932 21.349305 BFGS: 45 12:18:11 -937.689574 21.379361 BFGS: 46 12:18:12 -941.278870 21.386403 BFGS: 47 12:18:12 -944.827254 21.383782 BFGS: 48 12:18:13 -948.312917 21.365297 BFGS: 49 12:18:13 -951.758712 21.334883 BFGS: 50 12:18:14 -955.157534 21.312591 BFGS: 51 12:18:15 -958.494874 21.255059 BFGS: 52 12:18:16 -961.817990 21.192648 BFGS: 53 12:18:16 -965.096668 21.117127 BFGS: 54 12:18:17 -968.357912 21.043887 BFGS: 55 12:18:17 -971.565263 20.940694 BFGS: 56 12:18:18 -974.791756 20.843206 BFGS: 57 12:18:19 -977.930541 20.722012 BFGS: 58 12:18:19 -981.146630 20.614607 BFGS: 59 12:18:20 -984.216316 20.457961 BFGS: 60 12:18:21 -987.455037 20.353476 BFGS: 61 12:18:22 -990.462780 20.162490 BFGS: 62 12:18:22 -993.690863 20.040669 BFGS: 63 12:18:23 -996.711432 19.838633 BFGS: 64 12:18:24 -999.884993 19.680811 BFGS: 65 12:18:24 -1002.951157 19.472766 BFGS: 66 12:18:25 -1006.111543 19.292672 BFGS: 67 12:18:26 -1009.219706 19.074076 BFGS: 68 12:18:26 -1012.412676 18.858721 BFGS: 69 12:18:27 -1015.596707 18.614245 BFGS: 70 12:18:28 -1018.879962 18.373642 BFGS: 71 12:18:29 -1022.181589 18.103391 BFGS: 72 12:18:29 -1025.601297 17.838882 BFGS: 73 12:18:30 -1029.063950 17.537980 BFGS: 74 12:18:30 -1032.648728 17.234792 BFGS: 75 12:18:31 -1036.225778 16.922473 BFGS: 76 12:18:32 -1039.763846 16.605511 BFGS: 77 12:18:32 -1043.252559 16.285095 BFGS: 78 12:18:33 -1046.678304 15.957345 BFGS: 79 12:18:34 -1050.060739 15.622346 BFGS: 80 12:18:34 -1053.357784 15.272617 BFGS: 81 12:18:35 -1056.590287 14.915748 BFGS: 82 12:18:36 -1059.735404 14.546945 BFGS: 83 12:18:36 -1062.831262 14.167427 BFGS: 84 12:18:37 -1065.839056 13.777590 BFGS: 85 12:18:37 -1068.821162 13.421098 BFGS: 86 12:18:38 -1071.702270 13.197189 BFGS: 87 12:18:39 -1074.632294 12.942226 BFGS: 88 12:18:40 -1077.387887 12.688341 BFGS: 89 12:18:40 -1080.346766 12.382234 BFGS: 90 12:18:41 -1082.955934 12.101356 BFGS: 91 12:18:42 -1085.974611 11.721729 BFGS: 92 12:18:42 -1088.551865 11.378997 BFGS: 93 12:18:43 -1091.525857 10.912373 BFGS: 94 12:18:43 -1094.203291 10.445880 BFGS: 95 12:18:44 -1096.762869 9.919172 BFGS: 96 12:18:45 -1098.957228 9.410772 BFGS: 97 12:18:46 -1100.909269 8.887168 BFGS: 98 12:18:46 -1102.583048 8.377171 BFGS: 99 12:18:47 -1104.064375 7.865649 BFGS: 100 12:18:48 -1105.352021 7.371536 BFGS: 101 12:18:49 -1106.506798 6.890725 BFGS: 102 12:18:50 -1107.525149 6.410704 BFGS: 103 12:18:51 -1108.450302 5.921198 BFGS: 104 12:18:51 -1109.267244 5.437827 BFGS: 105 12:18:52 -1110.009566 4.936082 BFGS: 106 12:18:53 -1110.658921 4.434630 BFGS: 107 12:18:54 -1111.245368 3.923385 BFGS: 108 12:18:54 -1111.750088 3.405639 BFGS: 109 12:18:55 -1112.199539 2.870811 BFGS: 110 12:18:56 -1112.577414 2.339867 BFGS: 111 12:18:56 -1112.904723 1.968135 BFGS: 112 12:18:57 -1113.169785 2.061641 BFGS: 113 12:18:58 -1113.388498 2.344697 BFGS: 114 12:18:59 -1113.553926 2.646382 BFGS: 115 12:19:00 -1113.677530 2.828687 BFGS: 116 12:19:01 -1113.760516 3.007622 BFGS: 117 12:19:02 -1113.817842 2.929712 BFGS: 118 12:19:03 -1113.869325 2.790863 BFGS: 119 12:19:04 -1113.934835 2.393423 BFGS: 120 12:19:04 -1113.995131 1.984350 BFGS: 121 12:19:05 -1114.044737 1.620271 BFGS: 122 12:19:06 -1114.097892 1.434545 BFGS: 123 12:19:07 -1114.152716 1.333024 BFGS: 124 12:19:08 -1114.207560 1.322927 BFGS: 125 12:19:09 -1114.257619 1.316061 BFGS: 126 12:19:09 -1114.302143 1.329935 BFGS: 127 12:19:10 -1114.340455 1.331283 BFGS: 128 12:19:11 -1114.371652 1.343980 BFGS: 129 12:19:12 -1114.396823 1.317957 BFGS: 130 12:19:13 -1114.416744 1.286469 BFGS: 131 12:19:13 -1114.433023 1.224746 BFGS: 132 12:19:14 -1114.446158 1.162664 BFGS: 133 12:19:15 -1114.457226 1.078814 BFGS: 134 12:19:16 -1114.466795 1.000627 BFGS: 135 12:19:17 -1114.475365 0.893263 BFGS: 136 12:19:17 -1114.483144 0.783968 BFGS: 137 12:19:18 -1114.490653 0.663703 BFGS: 138 12:19:19 -1114.498025 0.543964 BFGS: 139 12:19:20 -1114.505657 0.418157 BFGS: 140 12:19:21 -1114.513857 0.301586 BFGS: 141 12:19:22 -1114.523385 0.173004 BFGS: 142 12:19:23 -1114.534005 0.214423 BFGS: 143 12:19:23 -1114.545861 0.297632 BFGS: 144 12:19:24 -1114.559107 0.384763 BFGS: 145 12:19:25 -1114.574606 0.476386 BFGS: 146 12:19:26 -1114.592235 0.577733 BFGS: 147 12:19:26 -1114.612122 0.683747 BFGS: 148 12:19:27 -1114.634421 0.841057 BFGS: 149 12:19:28 -1114.659151 0.991538 BFGS: 150 12:19:29 -1114.686706 1.148213 BFGS: 151 12:19:30 -1114.717226 1.299642 BFGS: 152 12:19:31 -1114.751048 1.455817 BFGS: 153 12:19:32 -1114.788363 1.607321 BFGS: 154 12:19:33 -1114.829473 1.762855 BFGS: 155 12:19:34 -1114.874603 1.913923 BFGS: 156 12:19:35 -1114.924612 2.058456 BFGS: 157 12:19:35 -1114.979497 2.209795 BFGS: 158 12:19:36 -1115.039214 2.362658 BFGS: 159 12:19:37 -1115.104065 2.522185 BFGS: 160 12:19:38 -1115.174355 2.690577 BFGS: 161 12:19:39 -1115.251120 2.863096 BFGS: 162 12:19:39 -1115.334242 3.035714 BFGS: 163 12:19:40 -1115.423764 3.215014 BFGS: 164 12:19:41 -1115.519595 3.391607 BFGS: 165 12:19:42 -1115.622053 3.574785 BFGS: 166 12:19:43 -1115.731136 3.753664 BFGS: 167 12:19:44 -1115.847412 3.946326 BFGS: 168 12:19:44 -1115.971010 4.126197 BFGS: 169 12:19:45 -1116.102343 4.320977 BFGS: 170 12:19:46 -1116.240688 4.495956 BFGS: 171 12:19:47 -1116.388061 4.714025 BFGS: 172 12:19:47 -1116.522836 5.011983 BFGS: 173 12:19:48 -1116.698421 5.181850 BFGS: 174 12:19:49 -1116.870715 5.388496 BFGS: 175 12:19:49 -1117.012824 5.697531 BFGS: 176 12:19:50 -1117.219266 5.886871 BFGS: 177 12:19:51 -1117.430933 6.082452 BFGS: 178 12:19:51 -1117.652426 6.277805 BFGS: 179 12:19:52 -1117.883637 6.474209 BFGS: 180 12:19:53 -1118.125638 6.673489 BFGS: 181 12:19:54 -1118.378073 6.873128 BFGS: 182 12:19:54 -1118.640846 7.075445 BFGS: 183 12:19:55 -1118.915100 7.279686 BFGS: 184 12:19:56 -1119.200232 7.483176 BFGS: 185 12:19:57 -1119.496213 7.687047 BFGS: 186 12:19:57 -1119.803331 7.889324 BFGS: 187 12:19:58 -1120.121784 8.095938 BFGS: 188 12:19:59 -1120.451707 8.302352 BFGS: 189 12:19:59 -1120.793297 8.508741 BFGS: 190 12:20:00 -1121.147893 8.710998 BFGS: 191 12:20:01 -1121.515563 8.920259 BFGS: 192 12:20:01 -1121.896149 9.132901 BFGS: 193 12:20:02 -1122.289111 9.343325 BFGS: 194 12:20:03 -1122.695249 9.556624 BFGS: 195 12:20:04 -1123.114552 9.772820 BFGS: 196 12:20:04 -1123.547011 9.981472 BFGS: 197 12:20:05 -1123.992266 10.190838 BFGS: 198 12:20:06 -1124.450545 10.400491 BFGS: 199 12:20:07 -1124.922022 10.610375 BFGS: 200 12:20:07 -1125.406872 10.820402 BFGS: 201 12:20:08 -1125.905271 11.030521 BFGS: 202 12:20:09 -1126.417537 11.247210 BFGS: 203 12:20:10 -1126.944340 11.457707 BFGS: 204 12:20:11 -1127.485297 11.666356 BFGS: 205 12:20:11 -1128.040394 11.875930 BFGS: 206 12:20:12 -1128.610012 12.092096 BFGS: 207 12:20:13 -1129.195157 12.303321 BFGS: 208 12:20:14 -1129.795509 12.514982 BFGS: 209 12:20:14 -1130.411425 12.719962 BFGS: 210 12:20:15 -1131.043660 12.931645 BFGS: 211 12:20:16 -1131.691210 13.141466 BFGS: 212 12:20:16 -1132.354931 13.346648 BFGS: 213 12:20:17 -1133.034773 13.556881 BFGS: 214 12:20:18 -1133.731345 13.772036 BFGS: 215 12:20:19 -1134.445577 13.977505 BFGS: 216 12:20:20 -1135.177179 14.185269 BFGS: 217 12:20:20 -1135.926784 14.392065 BFGS: 218 12:20:21 -1136.694041 14.601350 BFGS: 219 12:20:22 -1137.480160 14.806845 BFGS: 220 12:20:22 -1138.284466 15.011103 BFGS: 221 12:20:23 -1139.107367 15.214256 BFGS: 222 12:20:24 -1139.949051 15.416187 BFGS: 223 12:20:24 -1140.809792 15.616732 BFGS: 224 12:20:25 -1141.689917 15.821937 BFGS: 225 12:20:26 -1142.590877 16.016869 BFGS: 226 12:20:27 -1143.511235 16.212206 BFGS: 227 12:20:27 -1144.451216 16.404834 BFGS: 228 12:20:28 -1145.411071 16.595536 BFGS: 229 12:20:29 -1146.390955 16.783276 BFGS: 230 12:20:30 -1147.390835 16.968097 BFGS: 231 12:20:30 -1148.410679 17.149390 BFGS: 232 12:20:31 -1149.450306 17.326927 BFGS: 233 12:20:32 -1150.509482 17.500187 BFGS: 234 12:20:32 -1151.587833 17.668800 BFGS: 235 12:20:33 -1152.685044 17.838772 BFGS: 236 12:20:34 -1153.801994 17.990956 BFGS: 237 12:20:35 -1154.936092 18.152285 BFGS: 238 12:20:35 -1156.090370 18.298338 BFGS: 239 12:20:36 -1157.259971 18.435381 BFGS: 240 12:20:37 -1158.444715 18.574044 BFGS: 241 12:20:37 -1159.644019 18.693773 BFGS: 242 12:20:38 -1160.853643 18.807626 BFGS: 243 12:20:39 -1162.072746 18.908933 BFGS: 244 12:20:39 -1163.298481 19.003067 BFGS: 245 12:20:40 -1164.529632 19.083190 BFGS: 246 12:20:41 -1165.762811 19.162361 BFGS: 247 12:20:42 -1166.998040 19.216889 BFGS: 248 12:20:43 -1168.228698 19.268409 BFGS: 249 12:20:43 -1169.467093 19.365812 BFGS: 250 12:20:44 -1170.663052 19.325201 BFGS: 251 12:20:45 -1171.874677 19.350276 BFGS: 252 12:20:45 -1173.078553 19.365219 BFGS: 253 12:20:46 -1174.275627 19.362495 BFGS: 254 12:20:47 -1175.465049 19.353214 BFGS: 255 12:20:48 -1176.648012 19.342556 BFGS: 256 12:20:48 -1177.826854 19.317143 BFGS: 257 12:20:49 -1178.998884 19.284262 BFGS: 258 12:20:50 -1180.166426 19.244735 BFGS: 259 12:20:51 -1181.329812 19.198619 BFGS: 260 12:20:51 -1182.489796 19.152240 BFGS: 261 12:20:52 -1183.647560 19.091991 BFGS: 262 12:20:53 -1184.802364 19.038140 BFGS: 263 12:20:54 -1185.954726 18.964821 BFGS: 264 12:20:54 -1187.105000 18.890493 BFGS: 265 12:20:55 -1188.250495 18.818590 BFGS: 266 12:20:56 -1189.396873 18.735281 BFGS: 267 12:20:57 -1190.541222 18.650175 BFGS: 268 12:20:57 -1191.684207 18.561814 BFGS: 269 12:20:58 -1192.826664 18.482940 BFGS: 270 12:20:59 -1193.968588 18.385058 BFGS: 271 12:21:00 -1195.109898 18.288333 BFGS: 272 12:21:00 -1196.249925 18.188743 BFGS: 273 12:21:01 -1197.389799 18.087536 BFGS: 274 12:21:02 -1198.529492 17.984106 BFGS: 275 12:21:03 -1199.669504 17.885604 BFGS: 276 12:21:03 -1200.810011 17.776600 BFGS: 277 12:21:04 -1201.951149 17.673637 BFGS: 278 12:21:05 -1203.091872 17.564570 BFGS: 279 12:21:05 -1204.233848 17.451467 BFGS: 280 12:21:06 -1205.374369 17.336227 BFGS: 281 12:21:07 -1206.517536 17.227605 BFGS: 282 12:21:07 -1207.662079 17.105828 BFGS: 283 12:21:08 -1208.809376 16.986119 BFGS: 284 12:21:09 -1209.957171 16.861987 BFGS: 285 12:21:10 -1211.107489 16.740935 BFGS: 286 12:21:10 -1212.259352 16.611020 BFGS: 287 12:21:11 -1213.413579 16.479846 BFGS: 288 12:21:12 -1214.569300 16.345171 BFGS: 289 12:21:12 -1215.729196 16.235319 BFGS: 290 12:21:13 -1216.892099 16.084844 BFGS: 291 12:21:14 -1218.057090 15.940543 BFGS: 292 12:21:15 -1219.220917 15.789095 BFGS: 293 12:21:15 -1220.388240 15.637521 BFGS: 294 12:21:16 -1221.555950 15.541713 BFGS: 295 12:21:17 -1222.726709 15.559898 BFGS: 296 12:21:17 -1223.898152 15.571825 BFGS: 297 12:21:18 -1225.072179 15.566110 BFGS: 298 12:21:19 -1226.243417 15.568171 BFGS: 299 12:21:19 -1227.420720 15.564835 BFGS: 300 12:21:20 -1228.598410 15.555400 BFGS: 301 12:21:21 -1229.777724 15.542903 BFGS: 302 12:21:22 -1230.957686 15.510370 BFGS: 303 12:21:22 -1232.135929 15.478002 BFGS: 304 12:21:23 -1233.311788 15.437948 BFGS: 305 12:21:24 -1234.486479 15.391073 BFGS: 306 12:21:25 -1235.658603 15.333082 BFGS: 307 12:21:25 -1236.830259 15.267186 BFGS: 308 12:21:26 -1237.996247 15.190603 BFGS: 309 12:21:27 -1239.160127 15.106576 BFGS: 310 12:21:28 -1240.317085 15.005729 BFGS: 311 12:21:28 -1241.471859 14.901724 BFGS: 312 12:21:29 -1242.613885 14.776551 BFGS: 313 12:21:30 -1243.755191 14.651058 BFGS: 314 12:21:30 -1244.875472 14.497826 BFGS: 315 12:21:31 -1246.000117 14.342524 BFGS: 316 12:21:32 -1247.091304 14.152963 BFGS: 317 12:21:33 -1248.194639 13.988603 BFGS: 318 12:21:33 -1249.248309 13.769258 BFGS: 319 12:21:34 -1250.315691 13.575228 BFGS: 320 12:21:35 -1251.328721 13.324243 BFGS: 321 12:21:35 -1252.339870 13.093330 BFGS: 322 12:21:36 -1253.299036 12.817014 BFGS: 323 12:21:37 -1254.237601 12.543755 BFGS: 324 12:21:38 -1255.119468 12.238197 BFGS: 325 12:21:39 -1255.964077 11.933376 BFGS: 326 12:21:39 -1256.738817 11.585175 BFGS: 327 12:21:40 -1257.450436 11.246359 BFGS: 328 12:21:41 -1258.051967 10.888485 BFGS: 329 12:21:42 -1258.557905 10.546562 BFGS: 330 12:21:42 -1258.947769 10.175376 BFGS: 331 12:21:43 -1259.237736 9.843250 BFGS: 332 12:21:44 -1259.411281 9.461341 BFGS: 333 12:21:45 -1259.487343 9.266523 BFGS: 334 12:21:46 -1259.517184 9.120724 BFGS: 335 12:21:46 -1259.553568 9.148517 BFGS: 336 12:21:47 -1259.591375 9.331628 BFGS: 337 12:21:48 -1259.600613 9.402117 BFGS: 338 12:21:49 -1259.608640 9.534606 BFGS: 339 12:21:50 -1259.610013 9.528421 BFGS: 340 12:21:50 -1259.612704 9.515552 BFGS: 341 12:21:51 -1259.617883 9.482186 BFGS: 342 12:21:52 -1259.626450 9.446844 BFGS: 343 12:21:53 -1259.647712 9.399471 BFGS: 344 12:21:53 -1259.695340 9.350618 BFGS: 345 12:21:54 -1259.811364 9.302532 BFGS: 346 12:21:55 -1260.038168 9.270408 BFGS: 347 12:21:56 -1260.294202 9.263509 BFGS: 348 12:21:56 -1260.581120 9.250523 BFGS: 349 12:21:57 -1260.892758 9.233538 BFGS: 350 12:21:58 -1261.222936 9.212621 BFGS: 351 12:21:58 -1261.567346 9.187882 BFGS: 352 12:21:59 -1261.922968 9.158351 BFGS: 353 12:21:59 -1262.287193 9.135287 BFGS: 354 12:22:00 -1262.659110 9.102937 BFGS: 355 12:22:01 -1263.036947 9.066144 BFGS: 356 12:22:01 -1263.419884 9.027541 BFGS: 357 12:22:02 -1263.807289 8.996755 BFGS: 358 12:22:03 -1264.198104 8.961446 BFGS: 359 12:22:03 -1264.589467 8.920350 BFGS: 360 12:22:04 -1264.985389 8.874143 BFGS: 361 12:22:05 -1265.383407 8.825990 BFGS: 362 12:22:06 -1265.783047 8.775977 BFGS: 363 12:22:06 -1266.183842 8.724134 BFGS: 364 12:22:07 -1266.585445 8.670498 BFGS: 365 12:22:08 -1266.987670 8.621794 BFGS: 366 12:22:08 -1267.389966 8.568391 BFGS: 367 12:22:09 -1267.792303 8.508930 BFGS: 368 12:22:10 -1268.194165 8.448243 BFGS: 369 12:22:11 -1268.595495 8.384518 BFGS: 370 12:22:11 -1268.995833 8.331213 BFGS: 371 12:22:12 -1269.394727 8.266065 BFGS: 372 12:22:12 -1269.793044 8.198120 BFGS: 373 12:22:13 -1270.189901 8.128164 BFGS: 374 12:22:14 -1270.585166 8.056241 BFGS: 375 12:22:15 -1270.978640 7.982311 BFGS: 376 12:22:15 -1271.369204 7.908668 BFGS: 377 12:22:16 -1271.758645 7.830826 BFGS: 378 12:22:17 -1272.145678 7.750849 BFGS: 379 12:22:17 -1272.530276 7.671758 BFGS: 380 12:22:18 -1272.913104 7.590333 BFGS: 381 12:22:19 -1273.291857 7.503712 BFGS: 382 12:22:20 -1273.668036 7.414948 BFGS: 383 12:22:21 -1274.041145 7.324137 BFGS: 384 12:22:21 -1274.411087 7.231201 BFGS: 385 12:22:22 -1274.777676 7.136030 BFGS: 386 12:22:23 -1275.140784 7.038621 BFGS: 387 12:22:23 -1275.500255 6.938924 BFGS: 388 12:22:24 -1275.856245 6.846518 BFGS: 389 12:22:25 -1276.207356 6.742307 BFGS: 390 12:22:26 -1276.555310 6.640273 BFGS: 391 12:22:26 -1276.899595 6.530457 BFGS: 392 12:22:27 -1277.239207 6.422910 BFGS: 393 12:22:28 -1277.574468 6.308524 BFGS: 394 12:22:28 -1277.904870 6.192979 BFGS: 395 12:22:29 -1278.230537 6.074785 BFGS: 396 12:22:30 -1278.551819 5.963391 BFGS: 397 12:22:31 -1278.867164 5.841178 BFGS: 398 12:22:31 -1279.177926 5.716100 BFGS: 399 12:22:32 -1279.483389 5.588575 BFGS: 400 12:22:33 -1279.783545 5.458249 BFGS: 401 12:22:33 -1280.077549 5.328748 BFGS: 402 12:22:34 -1280.366514 5.194762 BFGS: 403 12:22:34 -1280.649600 5.058336 BFGS: 404 12:22:35 -1280.926858 4.940190 BFGS: 405 12:22:36 -1281.197661 4.800769 BFGS: 406 12:22:37 -1281.462528 4.660658 BFGS: 407 12:22:37 -1281.720970 4.515323 BFGS: 408 12:22:38 -1281.972814 4.368659 BFGS: 409 12:22:39 -1282.217920 4.219925 BFGS: 410 12:22:40 -1282.456171 4.069440 BFGS: 411 12:22:40 -1282.687360 3.917090 BFGS: 412 12:22:41 -1282.911514 3.768581 BFGS: 413 12:22:42 -1283.128732 3.619166 BFGS: 414 12:22:42 -1283.338056 3.461583 BFGS: 415 12:22:43 -1283.539664 3.302544 BFGS: 416 12:22:44 -1283.733591 3.142560 BFGS: 417 12:22:45 -1283.919527 2.982736 BFGS: 418 12:22:46 -1284.097402 2.852501 BFGS: 419 12:22:46 -1284.266969 2.720291 BFGS: 420 12:22:47 -1284.428137 2.585638 BFGS: 421 12:22:48 -1284.580692 2.449034 BFGS: 422 12:22:49 -1284.724528 2.310047 BFGS: 423 12:22:49 -1284.859545 2.170970 BFGS: 424 12:22:50 -1284.985479 2.028246 BFGS: 425 12:22:51 -1285.102320 1.882650 BFGS: 426 12:22:51 -1285.209815 1.734702 BFGS: 427 12:22:52 -1285.307790 1.584668 BFGS: 428 12:22:53 -1285.396118 1.432104 BFGS: 429 12:22:54 -1285.474627 1.277214 BFGS: 430 12:22:55 -1285.543178 1.119401 BFGS: 431 12:22:55 -1285.601589 0.958724 BFGS: 432 12:22:56 -1285.649695 0.794277 BFGS: 433 12:22:57 -1285.687715 0.625655 BFGS: 434 12:22:58 -1285.715041 0.457316 BFGS: 435 12:22:58 -1285.731481 0.283394 BFGS: 436 12:22:59 -1285.736486 0.120084 BFGS: 437 12:23:00 -1285.736848 0.093084 BFGS: 438 12:23:01 -1285.737421 0.063383 BFGS: 439 12:23:01 -1285.738308 0.031704 BFGS: 440 12:23:02 -1285.738433 0.022548 BFGS: 441 12:23:03 -1285.738548 0.007698 BFGS: 442 12:23:03 -1285.738554 0.001854 BFGS: 443 12:23:04 -1285.738554 0.000324 BFGS: 444 12:23:05 -1285.738554 0.000052 BFGS: 445 12:23:06 -1285.738554 0.000011 BFGS: 446 12:23:06 -1285.738554 0.000000 BFGS: 447 12:23:07 -1285.738554 0.000000 BFGS: 448 12:23:08 -1285.738554 0.000000 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