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 08:59:45 -662.085933 80.112342 BFGS: 1 08:59:45 -720.009731 32.594868 BFGS: 2 08:59:45 -742.390347 30.511537 BFGS: 3 08:59:45 -762.238930 23.215111 BFGS: 4 08:59:45 -776.769408 16.158721 BFGS: 5 08:59:45 -786.938087 12.026410 BFGS: 6 08:59:46 -794.099014 8.378239 BFGS: 7 08:59:46 -799.266552 5.393418 BFGS: 8 08:59:46 -802.758197 3.707754 BFGS: 9 08:59:46 -805.022430 2.955647 BFGS: 10 08:59:46 -806.957991 3.618616 BFGS: 11 08:59:46 -808.834704 4.238731 BFGS: 12 08:59:47 -810.738670 4.834022 BFGS: 13 08:59:47 -812.717451 5.434140 BFGS: 14 08:59:47 -814.799806 6.016102 BFGS: 15 08:59:47 -817.004315 6.600212 BFGS: 16 08:59:47 -819.344167 7.190871 BFGS: 17 08:59:47 -821.823722 7.793800 BFGS: 18 08:59:47 -824.440121 8.385887 BFGS: 19 08:59:47 -827.204156 8.980827 BFGS: 20 08:59:48 -830.115729 9.567366 BFGS: 21 08:59:48 -833.183277 10.168389 BFGS: 22 08:59:48 -836.401712 10.776095 BFGS: 23 08:59:49 -839.773030 11.378274 BFGS: 24 08:59:49 -843.298663 11.981063 BFGS: 25 08:59:49 -846.980147 12.582198 BFGS: 26 08:59:50 -850.815075 13.178941 BFGS: 27 08:59:50 -854.801323 13.776460 BFGS: 28 08:59:50 -858.937453 14.375399 BFGS: 29 08:59:50 -863.215342 14.967187 BFGS: 30 08:59:51 -867.628911 15.552628 BFGS: 31 08:59:51 -872.169058 16.130450 BFGS: 32 08:59:51 -876.827001 16.692026 BFGS: 33 08:59:52 -881.590622 17.240362 BFGS: 34 08:59:52 -886.443804 17.772668 BFGS: 35 08:59:52 -891.367716 18.292298 BFGS: 36 08:59:53 -896.336079 18.783867 BFGS: 37 08:59:53 -901.330280 19.247997 BFGS: 38 08:59:53 -906.315041 19.681459 BFGS: 39 08:59:53 -911.258540 20.079986 BFGS: 40 08:59:53 -916.128408 20.450232 BFGS: 41 08:59:53 -920.882547 20.764173 BFGS: 42 08:59:54 -925.493427 21.034621 BFGS: 43 08:59:54 -929.907713 21.244793 BFGS: 44 08:59:54 -933.955932 21.349305 BFGS: 45 08:59:55 -937.689574 21.379361 BFGS: 46 08:59:55 -941.278870 21.386403 BFGS: 47 08:59:55 -944.827254 21.383782 BFGS: 48 08:59:55 -948.312917 21.365297 BFGS: 49 08:59:56 -951.758712 21.334883 BFGS: 50 08:59:56 -955.157534 21.312591 BFGS: 51 08:59:56 -958.494874 21.255059 BFGS: 52 08:59:56 -961.817990 21.192648 BFGS: 53 08:59:56 -965.096668 21.117127 BFGS: 54 08:59:57 -968.357912 21.043887 BFGS: 55 08:59:57 -971.565263 20.940694 BFGS: 56 08:59:57 -974.791756 20.843206 BFGS: 57 08:59:58 -977.930541 20.722012 BFGS: 58 08:59:58 -981.146630 20.614607 BFGS: 59 08:59:58 -984.216316 20.457961 BFGS: 60 08:59:58 -987.455037 20.353476 BFGS: 61 08:59:59 -990.462780 20.162490 BFGS: 62 08:59:59 -993.690863 20.040669 BFGS: 63 08:59:59 -996.711432 19.838633 BFGS: 64 08:59:59 -999.884993 19.680811 BFGS: 65 09:00:00 -1002.951157 19.472766 BFGS: 66 09:00:00 -1006.111543 19.292672 BFGS: 67 09:00:00 -1009.219706 19.074076 BFGS: 68 09:00:00 -1012.412676 18.858721 BFGS: 69 09:00:01 -1015.596707 18.614245 BFGS: 70 09:00:01 -1018.879962 18.373642 BFGS: 71 09:00:01 -1022.181589 18.103391 BFGS: 72 09:00:01 -1025.601297 17.838882 BFGS: 73 09:00:01 -1029.063950 17.537980 BFGS: 74 09:00:02 -1032.648728 17.234792 BFGS: 75 09:00:02 -1036.225778 16.922473 BFGS: 76 09:00:02 -1039.763846 16.605511 BFGS: 77 09:00:02 -1043.252559 16.285095 BFGS: 78 09:00:03 -1046.678304 15.957345 BFGS: 79 09:00:03 -1050.060739 15.622346 BFGS: 80 09:00:03 -1053.357784 15.272617 BFGS: 81 09:00:03 -1056.590287 14.915748 BFGS: 82 09:00:04 -1059.735404 14.546945 BFGS: 83 09:00:04 -1062.831262 14.167427 BFGS: 84 09:00:04 -1065.839056 13.777590 BFGS: 85 09:00:04 -1068.821162 13.421098 BFGS: 86 09:00:05 -1071.702270 13.197189 BFGS: 87 09:00:05 -1074.632294 12.942226 BFGS: 88 09:00:05 -1077.387887 12.688341 BFGS: 89 09:00:06 -1080.346766 12.382234 BFGS: 90 09:00:06 -1082.955934 12.101356 BFGS: 91 09:00:06 -1085.974611 11.721729 BFGS: 92 09:00:06 -1088.551865 11.378997 BFGS: 93 09:00:06 -1091.525857 10.912373 BFGS: 94 09:00:07 -1094.203291 10.445880 BFGS: 95 09:00:07 -1096.762869 9.919172 BFGS: 96 09:00:07 -1098.957228 9.410772 BFGS: 97 09:00:08 -1100.909269 8.887168 BFGS: 98 09:00:08 -1102.583048 8.377171 BFGS: 99 09:00:08 -1104.064375 7.865649 BFGS: 100 09:00:08 -1105.352021 7.371536 BFGS: 101 09:00:09 -1106.506798 6.890725 BFGS: 102 09:00:09 -1107.525149 6.410704 BFGS: 103 09:00:09 -1108.450302 5.921198 BFGS: 104 09:00:09 -1109.267244 5.437827 BFGS: 105 09:00:09 -1110.009566 4.936082 BFGS: 106 09:00:09 -1110.658921 4.434630 BFGS: 107 09:00:10 -1111.245368 3.923385 BFGS: 108 09:00:10 -1111.750088 3.405639 BFGS: 109 09:00:10 -1112.199539 2.870811 BFGS: 110 09:00:10 -1112.577414 2.339867 BFGS: 111 09:00:10 -1112.904723 1.968135 BFGS: 112 09:00:11 -1113.169785 2.061641 BFGS: 113 09:00:11 -1113.388498 2.344697 BFGS: 114 09:00:11 -1113.553926 2.646382 BFGS: 115 09:00:11 -1113.677530 2.828687 BFGS: 116 09:00:12 -1113.760516 3.007622 BFGS: 117 09:00:12 -1113.817842 2.929712 BFGS: 118 09:00:12 -1113.869325 2.790863 BFGS: 119 09:00:13 -1113.934835 2.393423 BFGS: 120 09:00:13 -1113.995131 1.984350 BFGS: 121 09:00:13 -1114.044737 1.620271 BFGS: 122 09:00:14 -1114.097892 1.434545 BFGS: 123 09:00:14 -1114.152716 1.333024 BFGS: 124 09:00:14 -1114.207560 1.322927 BFGS: 125 09:00:14 -1114.257619 1.316061 BFGS: 126 09:00:15 -1114.302143 1.329935 BFGS: 127 09:00:15 -1114.340455 1.331283 BFGS: 128 09:00:15 -1114.371652 1.343980 BFGS: 129 09:00:15 -1114.396823 1.317957 BFGS: 130 09:00:16 -1114.416744 1.286469 BFGS: 131 09:00:16 -1114.433023 1.224746 BFGS: 132 09:00:16 -1114.446158 1.162664 BFGS: 133 09:00:16 -1114.457226 1.078814 BFGS: 134 09:00:17 -1114.466795 1.000627 BFGS: 135 09:00:17 -1114.475365 0.893263 BFGS: 136 09:00:17 -1114.483144 0.783968 BFGS: 137 09:00:18 -1114.490653 0.663703 BFGS: 138 09:00:18 -1114.498025 0.543964 BFGS: 139 09:00:18 -1114.505657 0.418157 BFGS: 140 09:00:19 -1114.513857 0.301586 BFGS: 141 09:00:19 -1114.523385 0.173004 BFGS: 142 09:00:19 -1114.534005 0.214423 BFGS: 143 09:00:19 -1114.545861 0.297632 BFGS: 144 09:00:19 -1114.559107 0.384763 BFGS: 145 09:00:20 -1114.574606 0.476386 BFGS: 146 09:00:20 -1114.592235 0.577733 BFGS: 147 09:00:20 -1114.612122 0.683747 BFGS: 148 09:00:20 -1114.634421 0.841057 BFGS: 149 09:00:20 -1114.659151 0.991538 BFGS: 150 09:00:20 -1114.686706 1.148213 BFGS: 151 09:00:21 -1114.717226 1.299642 BFGS: 152 09:00:21 -1114.751048 1.455817 BFGS: 153 09:00:21 -1114.788363 1.607321 BFGS: 154 09:00:21 -1114.829473 1.762855 BFGS: 155 09:00:21 -1114.874603 1.913923 BFGS: 156 09:00:22 -1114.924612 2.058456 BFGS: 157 09:00:22 -1114.979497 2.209795 BFGS: 158 09:00:22 -1115.039214 2.362658 BFGS: 159 09:00:22 -1115.104065 2.522185 BFGS: 160 09:00:22 -1115.174355 2.690577 BFGS: 161 09:00:22 -1115.251120 2.863096 BFGS: 162 09:00:23 -1115.334242 3.035714 BFGS: 163 09:00:23 -1115.423764 3.215014 BFGS: 164 09:00:23 -1115.519595 3.391607 BFGS: 165 09:00:23 -1115.622053 3.574785 BFGS: 166 09:00:23 -1115.731136 3.753664 BFGS: 167 09:00:24 -1115.847412 3.946326 BFGS: 168 09:00:24 -1115.971010 4.126197 BFGS: 169 09:00:24 -1116.102343 4.320977 BFGS: 170 09:00:24 -1116.240688 4.495956 BFGS: 171 09:00:25 -1116.388061 4.714025 BFGS: 172 09:00:25 -1116.522836 5.011984 BFGS: 173 09:00:25 -1116.698421 5.181852 BFGS: 174 09:00:25 -1116.870715 5.388497 BFGS: 175 09:00:25 -1117.012835 5.697534 BFGS: 176 09:00:26 -1117.219270 5.886872 BFGS: 177 09:00:26 -1117.430933 6.082452 BFGS: 178 09:00:26 -1117.652421 6.277807 BFGS: 179 09:00:26 -1117.883627 6.474213 BFGS: 180 09:00:27 -1118.125623 6.673496 BFGS: 181 09:00:27 -1118.378052 6.873137 BFGS: 182 09:00:27 -1118.640818 7.075457 BFGS: 183 09:00:27 -1118.915065 7.279700 BFGS: 184 09:00:27 -1119.200190 7.483191 BFGS: 185 09:00:28 -1119.496162 7.687064 BFGS: 186 09:00:28 -1119.803271 7.889342 BFGS: 187 09:00:28 -1120.121714 8.095957 BFGS: 188 09:00:29 -1120.451627 8.302371 BFGS: 189 09:00:29 -1120.793205 8.508761 BFGS: 190 09:00:29 -1121.147789 8.711018 BFGS: 191 09:00:29 -1121.515446 8.920281 BFGS: 192 09:00:30 -1121.896018 9.132923 BFGS: 193 09:00:30 -1122.288966 9.343346 BFGS: 194 09:00:30 -1122.695088 9.556644 BFGS: 195 09:00:30 -1123.114374 9.772840 BFGS: 196 09:00:31 -1123.546815 9.981491 BFGS: 197 09:00:31 -1123.992051 10.190856 BFGS: 198 09:00:31 -1124.450311 10.400507 BFGS: 199 09:00:31 -1124.921767 10.610391 BFGS: 200 09:00:32 -1125.406595 10.820416 BFGS: 201 09:00:32 -1125.904970 11.030533 BFGS: 202 09:00:32 -1126.417213 11.247220 BFGS: 203 09:00:32 -1126.943990 11.457716 BFGS: 204 09:00:33 -1127.484920 11.666363 BFGS: 205 09:00:33 -1128.039990 11.875935 BFGS: 206 09:00:33 -1128.609579 12.092099 BFGS: 207 09:00:33 -1129.194694 12.303321 BFGS: 208 09:00:33 -1129.795014 12.514979 BFGS: 209 09:00:34 -1130.410896 12.719958 BFGS: 210 09:00:34 -1131.043097 12.931638 BFGS: 211 09:00:34 -1131.690611 13.141456 BFGS: 212 09:00:34 -1132.354295 13.346636 BFGS: 213 09:00:35 -1133.034099 13.556866 BFGS: 214 09:00:35 -1133.730630 13.772018 BFGS: 215 09:00:35 -1134.444820 13.977484 BFGS: 216 09:00:35 -1135.176379 14.185245 BFGS: 217 09:00:35 -1135.925939 14.392038 BFGS: 218 09:00:36 -1136.693149 14.601321 BFGS: 219 09:00:36 -1137.479220 14.806813 BFGS: 220 09:00:36 -1138.283476 15.011068 BFGS: 221 09:00:36 -1139.106326 15.214218 BFGS: 222 09:00:36 -1139.947957 15.416146 BFGS: 223 09:00:37 -1140.808642 15.616688 BFGS: 224 09:00:37 -1141.688710 15.821892 BFGS: 225 09:00:37 -1142.589612 16.016821 BFGS: 226 09:00:37 -1143.509910 16.212155 BFGS: 227 09:00:38 -1144.449829 16.404781 BFGS: 228 09:00:38 -1145.409621 16.595482 BFGS: 229 09:00:38 -1146.389439 16.783220 BFGS: 230 09:00:38 -1147.389253 16.968040 BFGS: 231 09:00:39 -1148.409029 17.149332 BFGS: 232 09:00:39 -1149.448587 17.326869 BFGS: 233 09:00:39 -1150.507692 17.500129 BFGS: 234 09:00:39 -1151.585972 17.668742 BFGS: 235 09:00:39 -1152.683109 17.838715 BFGS: 236 09:00:39 -1153.799985 17.990901 BFGS: 237 09:00:39 -1154.934009 18.152231 BFGS: 238 09:00:40 -1156.088213 18.298287 BFGS: 239 09:00:40 -1157.257740 18.435334 BFGS: 240 09:00:40 -1158.442409 18.574002 BFGS: 241 09:00:40 -1159.641639 18.693736 BFGS: 242 09:00:40 -1160.851190 18.807594 BFGS: 243 09:00:41 -1162.070221 18.908908 BFGS: 244 09:00:41 -1163.295885 19.003050 BFGS: 245 09:00:41 -1164.526968 19.083181 BFGS: 246 09:00:41 -1165.760080 19.162362 BFGS: 247 09:00:41 -1166.995245 19.216899 BFGS: 248 09:00:41 -1168.225842 19.268432 BFGS: 249 09:00:42 -1169.464345 19.366980 BFGS: 250 09:00:42 -1170.661229 19.328480 BFGS: 251 09:00:42 -1171.872860 19.353785 BFGS: 252 09:00:42 -1173.076633 19.368585 BFGS: 253 09:00:42 -1174.273642 19.365735 BFGS: 254 09:00:42 -1175.463036 19.356345 BFGS: 255 09:00:43 -1176.646013 19.345578 BFGS: 256 09:00:43 -1177.824910 19.320066 BFGS: 257 09:00:43 -1178.997038 19.287085 BFGS: 258 09:00:43 -1180.164722 19.247466 BFGS: 259 09:00:43 -1181.328291 19.201260 BFGS: 260 09:00:44 -1182.488496 19.154795 BFGS: 261 09:00:44 -1183.646522 19.094460 BFGS: 262 09:00:44 -1184.801618 19.040529 BFGS: 263 09:00:44 -1185.954321 18.967122 BFGS: 264 09:00:44 -1187.104957 18.892726 BFGS: 265 09:00:44 -1188.250850 18.820735 BFGS: 266 09:00:45 -1189.397660 18.737354 BFGS: 267 09:00:45 -1190.542461 18.652171 BFGS: 268 09:00:45 -1191.685924 18.563728 BFGS: 269 09:00:45 -1192.828883 18.484776 BFGS: 270 09:00:46 -1193.971343 18.386810 BFGS: 271 09:00:46 -1195.113203 18.290014 BFGS: 272 09:00:46 -1196.253801 18.190333 BFGS: 273 09:00:46 -1197.394269 18.089047 BFGS: 274 09:00:46 -1198.534573 17.985528 BFGS: 275 09:00:47 -1199.675219 17.886941 BFGS: 276 09:00:47 -1200.816381 17.777843 BFGS: 277 09:00:47 -1201.958186 17.674797 BFGS: 278 09:00:47 -1203.099598 17.565626 BFGS: 279 09:00:47 -1204.242274 17.452438 BFGS: 280 09:00:47 -1205.383512 17.337083 BFGS: 281 09:00:48 -1206.527412 17.228374 BFGS: 282 09:00:48 -1207.672705 17.106470 BFGS: 283 09:00:48 -1208.820761 16.986675 BFGS: 284 09:00:48 -1209.969321 16.862400 BFGS: 285 09:00:48 -1211.120430 16.741250 BFGS: 286 09:00:48 -1212.273084 16.611191 BFGS: 287 09:00:48 -1213.428123 16.479900 BFGS: 288 09:00:48 -1214.584661 16.345075 BFGS: 289 09:00:49 -1215.745404 16.235093 BFGS: 290 09:00:49 -1216.909169 16.084448 BFGS: 291 09:00:49 -1218.075013 15.940027 BFGS: 292 09:00:49 -1219.239696 15.788366 BFGS: 293 09:00:49 -1220.407906 15.636670 BFGS: 294 09:00:49 -1221.576483 15.541315 BFGS: 295 09:00:50 -1222.748154 15.559431 BFGS: 296 09:00:50 -1223.920478 15.571208 BFGS: 297 09:00:50 -1225.095435 15.565409 BFGS: 298 09:00:50 -1226.267578 15.567302 BFGS: 299 09:00:50 -1227.445833 15.563871 BFGS: 300 09:00:50 -1228.624438 15.554233 BFGS: 301 09:00:51 -1229.804741 15.541630 BFGS: 302 09:00:51 -1230.985608 15.508859 BFGS: 303 09:00:51 -1232.164834 15.476379 BFGS: 304 09:00:51 -1233.341575 15.436036 BFGS: 305 09:00:51 -1234.517282 15.389040 BFGS: 306 09:00:51 -1235.690277 15.330701 BFGS: 307 09:00:51 -1236.862958 15.264689 BFGS: 308 09:00:51 -1238.029752 15.187667 BFGS: 309 09:00:51 -1239.194707 15.103557 BFGS: 310 09:00:51 -1240.352389 15.002128 BFGS: 311 09:00:51 -1241.508263 14.898151 BFGS: 312 09:00:52 -1242.650809 14.772135 BFGS: 313 09:00:52 -1243.793310 14.646918 BFGS: 314 09:00:52 -1244.913769 14.492437 BFGS: 315 09:00:52 -1246.039689 14.337774 BFGS: 316 09:00:52 -1247.130770 14.146738 BFGS: 317 09:00:52 -1248.234733 13.982592 BFGS: 318 09:00:53 -1249.288940 13.762877 BFGS: 319 09:00:53 -1250.355770 13.567458 BFGS: 320 09:00:53 -1251.369885 13.317037 BFGS: 321 09:00:53 -1252.380304 13.084328 BFGS: 322 09:00:53 -1253.340155 12.808287 BFGS: 323 09:00:53 -1254.278006 12.533503 BFGS: 324 09:00:54 -1255.159863 12.227742 BFGS: 325 09:00:54 -1256.003444 11.921611 BFGS: 326 09:00:54 -1256.777266 11.572806 BFGS: 327 09:00:54 -1257.485999 11.233400 BFGS: 328 09:00:54 -1258.084776 10.875297 BFGS: 329 09:00:54 -1258.587615 10.533106 BFGS: 330 09:00:54 -1258.974284 10.161427 BFGS: 331 09:00:54 -1259.261039 9.831017 BFGS: 332 09:00:54 -1259.430932 9.447989 BFGS: 333 09:00:55 -1259.504318 9.258280 BFGS: 334 09:00:55 -1259.533996 9.117263 BFGS: 335 09:00:55 -1259.570742 9.146465 BFGS: 336 09:00:55 -1259.607770 9.328137 BFGS: 337 09:00:55 -1259.616910 9.399038 BFGS: 338 09:00:55 -1259.624743 9.528556 BFGS: 339 09:00:55 -1259.626023 9.523394 BFGS: 340 09:00:55 -1259.628678 9.511897 BFGS: 341 09:00:56 -1259.633322 9.481348 BFGS: 342 09:00:56 -1259.641556 9.446302 BFGS: 343 09:00:56 -1259.661233 9.400899 BFGS: 344 09:00:56 -1259.705966 9.353043 BFGS: 345 09:00:56 -1259.814419 9.305865 BFGS: 346 09:00:56 -1260.039445 9.271386 BFGS: 347 09:00:56 -1260.293367 9.263912 BFGS: 348 09:00:56 -1260.579087 9.250872 BFGS: 349 09:00:56 -1260.890177 9.233918 BFGS: 350 09:00:56 -1261.220179 9.213039 BFGS: 351 09:00:56 -1261.564629 9.188315 BFGS: 352 09:00:56 -1261.920391 9.160153 BFGS: 353 09:00:56 -1262.285486 9.133412 BFGS: 354 09:00:56 -1262.657063 9.103110 BFGS: 355 09:00:56 -1263.035245 9.066350 BFGS: 356 09:00:56 -1263.418481 9.027726 BFGS: 357 09:00:56 -1263.806240 8.996858 BFGS: 358 09:00:56 -1264.197279 8.961448 BFGS: 359 09:00:57 -1264.588907 8.920210 BFGS: 360 09:00:57 -1264.985067 8.873871 BFGS: 361 09:00:57 -1265.383312 8.825586 BFGS: 362 09:00:57 -1265.783157 8.775413 BFGS: 363 09:00:57 -1266.184131 8.723403 BFGS: 364 09:00:57 -1266.585888 8.669588 BFGS: 365 09:00:57 -1266.988245 8.620698 BFGS: 366 09:00:57 -1267.390694 8.567100 BFGS: 367 09:00:57 -1267.793101 8.507445 BFGS: 368 09:00:57 -1268.195009 8.446541 BFGS: 369 09:00:57 -1268.596346 8.383720 BFGS: 370 09:00:58 -1268.997316 8.328529 BFGS: 371 09:00:58 -1269.396153 8.261859 BFGS: 372 09:00:58 -1269.793760 8.195279 BFGS: 373 09:00:58 -1270.190573 8.125230 BFGS: 374 09:00:58 -1270.585791 8.053108 BFGS: 375 09:00:58 -1270.979170 7.978939 BFGS: 376 09:00:58 -1271.370632 7.902747 BFGS: 377 09:00:58 -1271.758938 7.826797 BFGS: 378 09:00:58 -1272.145940 7.746621 BFGS: 379 09:00:58 -1272.530380 7.667278 BFGS: 380 09:00:59 -1272.913062 7.585648 BFGS: 381 09:00:59 -1273.291642 7.498726 BFGS: 382 09:00:59 -1273.667662 7.409687 BFGS: 383 09:00:59 -1274.040592 7.318593 BFGS: 384 09:00:59 -1274.410361 7.225379 BFGS: 385 09:00:59 -1274.776765 7.129926 BFGS: 386 09:00:59 -1275.139692 7.032238 BFGS: 387 09:00:59 -1275.498978 6.932262 BFGS: 388 09:00:59 -1275.854762 6.839577 BFGS: 389 09:00:59 -1276.205687 6.735087 BFGS: 390 09:00:59 -1276.553494 6.632789 BFGS: 391 09:01:00 -1276.897598 6.526361 BFGS: 392 09:01:00 -1277.237168 6.414100 BFGS: 393 09:01:00 -1277.571974 6.300662 BFGS: 394 09:01:00 -1277.902211 6.184587 BFGS: 395 09:01:00 -1278.227767 6.066131 BFGS: 396 09:01:00 -1278.548905 5.954442 BFGS: 397 09:01:00 -1278.864121 5.832024 BFGS: 398 09:01:00 -1279.174744 5.706721 BFGS: 399 09:01:00 -1279.480088 5.579029 BFGS: 400 09:01:00 -1279.780074 5.448509 BFGS: 401 09:01:00 -1280.073986 5.318844 BFGS: 402 09:01:00 -1280.362857 5.184695 BFGS: 403 09:01:01 -1280.645871 5.056710 BFGS: 404 09:01:01 -1280.923042 4.928613 BFGS: 405 09:01:01 -1281.193438 4.790546 BFGS: 406 09:01:01 -1281.458218 4.650278 BFGS: 407 09:01:01 -1281.716692 4.504906 BFGS: 408 09:01:01 -1281.968530 4.358131 BFGS: 409 09:01:01 -1282.213666 4.209441 BFGS: 410 09:01:01 -1282.451926 4.058931 BFGS: 411 09:01:01 -1282.683153 3.906667 BFGS: 412 09:01:01 -1282.907346 3.758200 BFGS: 413 09:01:01 -1283.124619 3.608926 BFGS: 414 09:01:01 -1283.333993 3.451434 BFGS: 415 09:01:01 -1283.535670 3.292575 BFGS: 416 09:01:01 -1283.729673 3.132737 BFGS: 417 09:01:01 -1283.915701 2.971497 BFGS: 418 09:01:01 -1284.093680 2.841254 BFGS: 419 09:01:02 -1284.263363 2.709633 BFGS: 420 09:01:02 -1284.424660 2.575645 BFGS: 421 09:01:02 -1284.577356 2.439691 BFGS: 422 09:01:02 -1284.721347 2.301419 BFGS: 423 09:01:02 -1284.856518 2.163050 BFGS: 424 09:01:02 -1284.982633 2.021112 BFGS: 425 09:01:02 -1285.099664 1.876276 BFGS: 426 09:01:02 -1285.207361 1.729147 BFGS: 427 09:01:02 -1285.305547 1.579934 BFGS: 428 09:01:02 -1285.394097 1.428242 BFGS: 429 09:01:02 -1285.472836 1.274231 BFGS: 430 09:01:02 -1285.541626 1.117345 BFGS: 431 09:01:02 -1285.600282 0.957605 BFGS: 432 09:01:03 -1285.648641 0.794144 BFGS: 433 09:01:03 -1285.686905 0.626521 BFGS: 434 09:01:03 -1285.714483 0.459399 BFGS: 435 09:01:03 -1285.731189 0.286428 BFGS: 436 09:01:03 -1285.736432 0.120878 BFGS: 437 09:01:03 -1285.736803 0.093329 BFGS: 438 09:01:03 -1285.737387 0.063682 BFGS: 439 09:01:03 -1285.738306 0.032136 BFGS: 440 09:01:03 -1285.738432 0.022819 BFGS: 441 09:01:03 -1285.738548 0.007496 BFGS: 442 09:01:03 -1285.738554 0.001657 BFGS: 443 09:01:03 -1285.738554 0.000339 BFGS: 444 09:01:03 -1285.738554 0.000053 BFGS: 445 09:01:04 -1285.738554 0.000007 BFGS: 446 09:01:04 -1285.738554 0.000000 BFGS: 447 09:01:04 -1285.738554 0.000000 BFGS: 448 09:01:04 -1285.738554 0.000000 Minimization converged after 448 steps. Maximum force component: 1.243817422471219e-09 eV/Angstrom Maximum stress component: 4.803931022645551e-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([[7.294116788928797, -2.471923811911233e-10, 1.9341258414038116e-35], [-3.6470583942503128, 6.3168904375064745, 2.2366814892271965e-35], [4.952198890626638e-35, 9.522526580624436e-35, 11.607273615676057]]) forces = [[-1.24381742e-09 1.18158762e-10 -7.98288832e-13] [ 5.19580222e-10 -1.13625687e-09 -7.98288832e-13] [ 7.24237201e-10 1.01809810e-09 -7.98288832e-13] [-1.24381742e-09 1.18158762e-10 -7.98288832e-13] [ 5.19580222e-10 -1.13625687e-09 -7.98288832e-13] [ 7.24237201e-10 1.01809810e-09 -7.98288832e-13] [-1.24381742e-09 1.18158762e-10 -7.98288832e-13] [ 5.19580222e-10 -1.13625687e-09 -7.98288832e-13] [ 7.24237201e-10 1.01809810e-09 -7.98288832e-13] [ 1.24381742e-09 -1.18158762e-10 7.98288832e-13] [-5.19580222e-10 1.13625687e-09 7.98288832e-13] [-7.24237201e-10 -1.01809810e-09 7.98288832e-13] [ 1.24381742e-09 -1.18158762e-10 7.98288832e-13] [-5.19580222e-10 1.13625687e-09 7.98288832e-13] [-7.24237201e-10 -1.01809810e-09 7.98288832e-13] [ 1.24381742e-09 -1.18158762e-10 7.98288832e-13] [-5.19580222e-10 1.13625687e-09 7.98288832e-13] [-7.24237201e-10 -1.01809810e-09 7.98288832e-13] [-6.64911702e-29 -8.85892961e-30 -9.51421983e-10] [-4.09176432e-29 1.38666175e-39 -9.51421983e-10] [-5.24257303e-29 -1.55031268e-29 -9.51421983e-10] [-5.11470540e-29 -1.77178592e-29 9.51421983e-10] [-3.06882324e-29 5.31535777e-29 9.51421983e-10] [ 1.02294108e-29 -3.46659582e-40 9.51421983e-10] [ 2.28940081e-10 -4.65509526e-10 2.09753006e-10] [ 2.88673034e-10 4.31022689e-10 2.09753006e-10] [-5.17613116e-10 3.44868364e-11 2.09753006e-10] [ 2.28940081e-10 -4.65509526e-10 2.09753006e-10] [ 2.88673034e-10 4.31022689e-10 2.09753006e-10] [-5.17613116e-10 3.44868364e-11 2.09753006e-10] [ 2.28940081e-10 -4.65509526e-10 2.09753006e-10] [ 2.88673034e-10 4.31022689e-10 2.09753006e-10] [-5.17613116e-10 3.44868364e-11 2.09753006e-10] [-2.28940081e-10 4.65509526e-10 -2.09753006e-10] [-2.88673034e-10 -4.31022689e-10 -2.09753006e-10] [ 5.17613116e-10 -3.44868364e-11 -2.09753006e-10] [-2.28940081e-10 4.65509526e-10 -2.09753006e-10] [-2.88673034e-10 -4.31022689e-10 -2.09753006e-10] [ 5.17613116e-10 -3.44868364e-11 -2.09753006e-10] [-2.28940081e-10 4.65509526e-10 -2.09753006e-10] [-2.88673034e-10 -4.31022689e-10 -2.09753006e-10] [ 5.17613116e-10 -3.44868364e-11 -2.09753006e-10]] stress = [-4.80393102e-11 -4.80393102e-11 -8.78456766e-12 -1.53015113e-31 -5.18521862e-42 7.13007567e-26] energy per atom = -30.612822720259892 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0