element(s): ['Mo', 'Se'] AFLOW prototype label: A9B11_hP40_176_hi_fhi Parameter names: ['a', 'c/a', 'z1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5924', '1.2826508', '0.89595633', '0.17883509', '0.49942833', '0.0067030926', '0.63827728', '0.16212912', '0.6444144', '0.060641493', '0.039795359', '0.33351205', '0.07803788'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.49942833 0.32059324 0.25 ] [0.6444144 0.48228528 0.06064149] [0.33333333 0.66666667 0.39595633] [0.63827728 0.63157419 0.25 ] [0.33351205 0.29371669 0.07803788]] spacegroup = 176 cell = [[9.5924, 0, 0], [-4.7962, 8.3072620832618, 0], [0, 0, 12.3037]] ========================================= Step Time Energy fmax BFGS: 0 16:02:50 -497.468667 131.963647 BFGS: 1 16:02:51 -588.867201 76.838535 BFGS: 2 16:02:51 -618.579703 66.714637 BFGS: 3 16:02:51 -644.321557 61.379368 BFGS: 4 16:02:51 -667.853691 43.193726 BFGS: 5 16:02:51 -686.286170 32.131421 BFGS: 6 16:02:51 -697.750823 25.665624 BFGS: 7 16:02:51 -707.496419 19.203867 BFGS: 8 16:02:52 -714.703819 14.748485 BFGS: 9 16:02:52 -719.494122 11.509460 BFGS: 10 16:02:52 -723.325494 9.394880 BFGS: 11 16:02:52 -726.198318 7.992706 BFGS: 12 16:02:52 -728.573057 6.918701 BFGS: 13 16:02:52 -730.594730 6.093391 BFGS: 14 16:02:52 -732.401029 5.469504 BFGS: 15 16:02:52 -734.062472 4.981566 BFGS: 16 16:02:52 -735.636813 4.608769 BFGS: 17 16:02:52 -737.158838 4.319155 BFGS: 18 16:02:52 -738.658747 4.376872 BFGS: 19 16:02:52 -740.162378 4.604950 BFGS: 20 16:02:52 -741.687380 4.833552 BFGS: 21 16:02:53 -743.243770 5.064805 BFGS: 22 16:02:53 -744.841970 5.308814 BFGS: 23 16:02:53 -746.480218 5.561102 BFGS: 24 16:02:53 -748.152764 5.813617 BFGS: 25 16:02:53 -749.855241 6.071589 BFGS: 26 16:02:53 -751.587568 6.332262 BFGS: 27 16:02:53 -753.342219 6.596409 BFGS: 28 16:02:53 -755.111103 6.861259 BFGS: 29 16:02:53 -756.884356 7.127066 BFGS: 30 16:02:53 -758.658397 7.389002 BFGS: 31 16:02:53 -760.425406 7.639223 BFGS: 32 16:02:53 -762.196566 7.878262 BFGS: 33 16:02:53 -763.971120 8.108966 BFGS: 34 16:02:54 -765.770097 8.320541 BFGS: 35 16:02:54 -767.567603 8.513802 BFGS: 36 16:02:54 -769.344887 8.685920 BFGS: 37 16:02:54 -771.012035 8.836094 BFGS: 38 16:02:55 -772.778069 8.892938 BFGS: 39 16:02:55 -774.346540 8.945531 BFGS: 40 16:02:55 -775.863875 8.950822 BFGS: 41 16:02:55 -777.359833 8.929442 BFGS: 42 16:02:56 -778.858886 8.889676 BFGS: 43 16:02:56 -780.376859 8.827536 BFGS: 44 16:02:56 -781.927527 8.756766 BFGS: 45 16:02:56 -783.521739 8.672153 BFGS: 46 16:02:57 -785.169264 8.569984 BFGS: 47 16:02:57 -786.878173 8.452837 BFGS: 48 16:02:58 -788.648848 8.327195 BFGS: 49 16:02:58 -790.470487 8.178842 BFGS: 50 16:02:58 -792.317619 8.019657 BFGS: 51 16:02:59 -794.178233 7.840155 BFGS: 52 16:02:59 -796.065976 7.763167 BFGS: 53 16:02:59 -797.981727 7.903234 BFGS: 54 16:03:00 -799.991503 8.155434 BFGS: 55 16:03:00 -802.000395 8.374095 BFGS: 56 16:03:00 -804.251552 8.534684 BFGS: 57 16:03:00 -806.496261 8.714032 BFGS: 58 16:03:01 -809.222563 9.189035 BFGS: 59 16:03:01 -811.884979 9.569459 BFGS: 60 16:03:01 -814.239805 10.227853 BFGS: 61 16:03:01 -817.925116 10.268043 BFGS: 62 16:03:01 -821.620753 10.553264 BFGS: 63 16:03:02 -825.519298 10.934210 BFGS: 64 16:03:02 -832.037271 12.092913 BFGS: 65 16:03:02 -837.582061 12.924124 BFGS: 66 16:03:02 -842.990699 13.456660 BFGS: 67 16:03:03 -848.370031 13.951867 BFGS: 68 16:03:03 -853.611277 14.388576 BFGS: 69 16:03:03 -858.599523 14.745392 BFGS: 70 16:03:03 -863.222872 15.007967 BFGS: 71 16:03:04 -867.414681 15.177012 BFGS: 72 16:03:04 -871.171904 15.687186 BFGS: 73 16:03:04 -874.560864 17.836880 BFGS: 74 16:03:05 -877.687919 20.046649 BFGS: 75 16:03:05 -880.660790 22.250392 BFGS: 76 16:03:05 -883.573502 24.394089 BFGS: 77 16:03:06 -886.496370 26.432662 BFGS: 78 16:03:06 -889.475935 28.336570 BFGS: 79 16:03:06 -892.527677 30.095470 BFGS: 80 16:03:07 -895.645064 31.714094 BFGS: 81 16:03:07 -898.667073 33.418063 BFGS: 82 16:03:07 -901.367949 35.518002 BFGS: 83 16:03:07 -905.701098 35.211475 BFGS: 84 16:03:08 -909.798322 35.006914 BFGS: 85 16:03:08 -913.740868 34.234429 BFGS: 86 16:03:08 -917.424063 32.947536 BFGS: 87 16:03:09 -920.768457 31.121579 BFGS: 88 16:03:09 -923.656027 28.942169 BFGS: 89 16:03:09 -926.030923 26.664664 BFGS: 90 16:03:10 -927.931047 24.677529 BFGS: 91 16:03:10 -929.581413 23.253296 BFGS: 92 16:03:10 -931.253643 22.518350 BFGS: 93 16:03:10 -933.093016 22.291013 BFGS: 94 16:03:10 -935.090968 22.408978 BFGS: 95 16:03:11 -937.203690 22.714502 BFGS: 96 16:03:11 -939.357641 23.156292 BFGS: 97 16:03:11 -941.504677 23.656540 BFGS: 98 16:03:11 -943.570029 24.224702 BFGS: 99 16:03:11 -945.517285 24.793159 BFGS: 100 16:03:11 -947.299084 25.388761 BFGS: 101 16:03:11 -948.906235 25.951144 BFGS: 102 16:03:12 -950.318041 26.513563 BFGS: 103 16:03:12 -951.565471 27.018513 BFGS: 104 16:03:12 -952.664781 27.495611 BFGS: 105 16:03:13 -953.610431 27.884865 BFGS: 106 16:03:13 -954.418621 28.202797 BFGS: 107 16:03:13 -955.139825 28.441784 BFGS: 108 16:03:13 -955.810584 28.640697 BFGS: 109 16:03:13 -956.449311 28.791333 BFGS: 110 16:03:14 -957.068716 28.918292 BFGS: 111 16:03:14 -957.675667 29.022228 BFGS: 112 16:03:14 -958.275390 29.111069 BFGS: 113 16:03:15 -958.870139 29.184914 BFGS: 114 16:03:15 -959.462492 29.247557 BFGS: 115 16:03:15 -960.053588 29.300884 BFGS: 116 16:03:16 -960.644557 29.349106 BFGS: 117 16:03:16 -961.235851 29.390693 BFGS: 118 16:03:16 -961.828151 29.430077 BFGS: 119 16:03:17 -962.421998 29.466900 BFGS: 120 16:03:17 -963.016653 29.498246 BFGS: 121 16:03:17 -963.613160 29.532148 BFGS: 122 16:03:18 -964.210275 29.558718 BFGS: 123 16:03:18 -964.809390 29.591112 BFGS: 124 16:03:18 -965.409153 29.615171 BFGS: 125 16:03:19 -966.010499 29.644123 BFGS: 126 16:03:19 -966.612311 29.669858 BFGS: 127 16:03:20 -967.215320 29.699278 BFGS: 128 16:03:20 -967.818498 29.724014 BFGS: 129 16:03:20 -968.422894 29.751453 BFGS: 130 16:03:21 -969.028133 29.777728 BFGS: 131 16:03:21 -969.634691 29.806544 BFGS: 132 16:03:21 -970.242250 29.840456 BFGS: 133 16:03:22 -970.848925 29.868395 BFGS: 134 16:03:22 -971.456991 29.899835 BFGS: 135 16:03:22 -972.064921 29.928519 BFGS: 136 16:03:23 -972.673606 29.959898 BFGS: 137 16:03:23 -973.282683 29.990911 BFGS: 138 16:03:23 -973.892259 30.020555 BFGS: 139 16:03:24 -974.502850 30.056679 BFGS: 140 16:03:24 -975.113585 30.090734 BFGS: 141 16:03:25 -975.725356 30.125274 BFGS: 142 16:03:25 -976.336671 30.160494 BFGS: 143 16:03:25 -976.949021 30.198627 BFGS: 144 16:03:26 -977.561886 30.237000 BFGS: 145 16:03:26 -978.175449 30.277790 BFGS: 146 16:03:27 -978.789970 30.324014 BFGS: 147 16:03:27 -979.404256 30.367044 BFGS: 148 16:03:27 -980.019846 30.416095 BFGS: 149 16:03:28 -980.635023 30.462279 BFGS: 150 16:03:28 -981.251203 30.512118 BFGS: 151 16:03:28 -981.867078 30.560856 BFGS: 152 16:03:28 -982.483779 30.614065 BFGS: 153 16:03:29 -983.101293 30.671538 BFGS: 154 16:03:29 -983.718023 30.724708 BFGS: 155 16:03:29 -984.335923 30.783184 BFGS: 156 16:03:29 -984.953473 30.838446 BFGS: 157 16:03:30 -985.571918 30.900821 BFGS: 158 16:03:30 -986.189922 30.961714 BFGS: 159 16:03:30 -986.808048 31.024745 BFGS: 160 16:03:31 -987.426460 31.090386 BFGS: 161 16:03:31 -988.044648 31.154057 BFGS: 162 16:03:32 -988.664587 31.229472 BFGS: 163 16:03:32 -989.283983 31.301575 BFGS: 164 16:03:32 -989.904058 31.376614 BFGS: 165 16:03:32 -990.523781 31.448308 BFGS: 166 16:03:33 -991.145100 31.532056 BFGS: 167 16:03:33 -991.764570 31.608897 BFGS: 168 16:03:33 -992.384745 31.692399 BFGS: 169 16:03:33 -993.004128 31.773410 BFGS: 170 16:03:33 -993.623947 31.859473 BFGS: 171 16:03:33 -994.242497 31.941974 BFGS: 172 16:03:34 -994.862103 32.033747 BFGS: 173 16:03:34 -995.480117 32.120314 BFGS: 174 16:03:34 -996.098427 32.212811 BFGS: 175 16:03:34 -996.715788 32.303867 BFGS: 176 16:03:34 -997.333024 32.398582 BFGS: 177 16:03:35 -997.949658 32.493566 BFGS: 178 16:03:35 -998.566109 32.593498 BFGS: 179 16:03:35 -999.181532 32.691142 BFGS: 180 16:03:35 -999.797360 32.795901 BFGS: 181 16:03:36 -1000.411330 32.897795 BFGS: 182 16:03:36 -1001.024772 32.999443 BFGS: 183 16:03:36 -1001.638505 33.107624 BFGS: 184 16:03:36 -1002.251079 33.214327 BFGS: 185 16:03:36 -1002.862707 33.322743 BFGS: 186 16:03:36 -1003.473863 33.433180 BFGS: 187 16:03:36 -1004.084247 33.546043 BFGS: 188 16:03:37 -1004.693905 33.660742 BFGS: 189 16:03:37 -1005.303572 33.781724 BFGS: 190 16:03:37 -1005.910943 33.896772 BFGS: 191 16:03:37 -1006.518318 34.019087 BFGS: 192 16:03:37 -1007.123803 34.137817 BFGS: 193 16:03:37 -1007.729007 34.266704 BFGS: 194 16:03:38 -1008.331705 34.384810 BFGS: 195 16:03:38 -1008.934772 34.513596 BFGS: 196 16:03:38 -1009.535753 34.636967 BFGS: 197 16:03:38 -1010.135968 34.764147 BFGS: 198 16:03:38 -1010.734951 34.890951 BFGS: 199 16:03:39 -1011.334122 35.030799 BFGS: 200 16:03:39 -1011.929539 35.155451 BFGS: 201 16:03:39 -1012.525809 35.295300 BFGS: 202 16:03:39 -1013.118679 35.422280 BFGS: 203 16:03:39 -1013.711593 35.560119 BFGS: 204 16:03:39 -1014.301824 35.689765 BFGS: 205 16:03:40 -1014.891551 35.826160 BFGS: 206 16:03:40 -1015.478355 35.956646 BFGS: 207 16:03:40 -1016.065189 36.094964 BFGS: 208 16:03:40 -1016.647760 36.220295 BFGS: 209 16:03:40 -1017.231526 36.362393 BFGS: 210 16:03:41 -1017.810496 36.485114 BFGS: 211 16:03:41 -1018.391172 36.624979 BFGS: 212 16:03:41 -1018.966588 36.750790 BFGS: 213 16:03:41 -1019.543297 36.891942 BFGS: 214 16:03:41 -1020.114648 37.009219 BFGS: 215 16:03:41 -1020.688320 37.149516 BFGS: 216 16:03:41 -1021.254568 37.259983 BFGS: 217 16:03:42 -1021.824412 37.402520 BFGS: 218 16:03:42 -1022.386177 37.505095 BFGS: 219 16:03:42 -1022.952465 37.648407 BFGS: 220 16:03:42 -1023.509351 37.744143 BFGS: 221 16:03:42 -1024.071495 37.880777 BFGS: 222 16:03:42 -1024.624934 37.976042 BFGS: 223 16:03:42 -1025.182663 38.104310 BFGS: 224 16:03:42 -1025.732181 38.196172 BFGS: 225 16:03:42 -1026.285061 38.317113 BFGS: 226 16:03:43 -1026.830975 38.405330 BFGS: 227 16:03:43 -1027.378974 38.515494 BFGS: 228 16:03:43 -1027.920931 38.594735 BFGS: 229 16:03:43 -1028.464567 38.695628 BFGS: 230 16:03:44 -1029.002728 38.771869 BFGS: 231 16:03:44 -1029.541935 38.858708 BFGS: 232 16:03:44 -1030.076603 38.922480 BFGS: 233 16:03:44 -1030.612360 39.000481 BFGS: 234 16:03:44 -1031.143675 39.056009 BFGS: 235 16:03:45 -1031.676184 39.123311 BFGS: 236 16:03:45 -1032.204605 39.168497 BFGS: 237 16:03:45 -1032.734985 39.229568 BFGS: 238 16:03:45 -1033.260953 39.264319 BFGS: 239 16:03:46 -1033.789925 39.316026 BFGS: 240 16:03:46 -1034.314325 39.344630 BFGS: 241 16:03:46 -1034.842210 39.387261 BFGS: 242 16:03:46 -1035.365685 39.398136 BFGS: 243 16:03:46 -1035.895001 39.438200 BFGS: 244 16:03:47 -1036.418335 39.431845 BFGS: 245 16:03:47 -1036.950601 39.464941 BFGS: 246 16:03:47 -1037.476614 39.442782 BFGS: 247 16:03:47 -1038.014237 39.470682 BFGS: 248 16:03:47 -1038.545832 39.436640 BFGS: 249 16:03:47 -1039.092080 39.451796 BFGS: 250 16:03:48 -1039.633783 39.400589 BFGS: 251 16:03:48 -1040.194308 39.402685 BFGS: 252 16:03:48 -1040.752662 39.331758 BFGS: 253 16:03:48 -1041.334960 39.316804 BFGS: 254 16:03:48 -1041.920388 39.232095 BFGS: 255 16:03:48 -1042.533752 39.192033 BFGS: 256 16:03:48 -1043.157566 39.084726 BFGS: 257 16:03:48 -1043.815625 39.009798 BFGS: 258 16:03:49 -1044.493885 38.875224 BFGS: 259 16:03:49 -1045.213822 38.758721 BFGS: 260 16:03:49 -1045.964470 38.578968 BFGS: 261 16:03:49 -1046.768128 38.399656 BFGS: 262 16:03:49 -1047.616392 38.159943 BFGS: 263 16:03:50 -1048.530828 37.904564 BFGS: 264 16:03:50 -1049.506333 37.582265 BFGS: 265 16:03:50 -1050.561297 37.226469 BFGS: 266 16:03:50 -1051.695716 36.795982 BFGS: 267 16:03:50 -1052.932041 36.308385 BFGS: 268 16:03:50 -1054.266953 35.722284 BFGS: 269 16:03:51 -1055.731469 35.052200 BFGS: 270 16:03:51 -1057.320900 34.246386 BFGS: 271 16:03:51 -1059.073250 33.323489 BFGS: 272 16:03:51 -1060.989361 32.225474 BFGS: 273 16:03:51 -1063.116595 30.943078 BFGS: 274 16:03:51 -1065.465184 29.407603 BFGS: 275 16:03:52 -1068.111109 27.584172 BFGS: 276 16:03:52 -1071.096378 25.365280 BFGS: 277 16:03:52 -1074.563687 22.612996 BFGS: 278 16:03:52 -1078.679965 19.039919 BFGS: 279 16:03:52 -1083.305361 17.506531 BFGS: 280 16:03:53 -1087.020760 16.097735 BFGS: 281 16:03:53 -1090.077020 14.103773 BFGS: 282 16:03:53 -1091.744760 12.487108 BFGS: 283 16:03:53 -1092.712331 11.300529 BFGS: 284 16:03:54 -1093.479982 10.433347 BFGS: 285 16:03:54 -1094.129118 9.676002 BFGS: 286 16:03:54 -1094.703436 9.136495 BFGS: 287 16:03:54 -1095.205961 8.663032 BFGS: 288 16:03:54 -1095.649833 8.377335 BFGS: 289 16:03:55 -1096.031624 8.142021 BFGS: 290 16:03:55 -1096.358168 8.069612 BFGS: 291 16:03:55 -1096.626673 8.025188 BFGS: 292 16:03:55 -1096.841358 8.113618 BFGS: 293 16:03:55 -1097.001700 8.207379 BFGS: 294 16:03:55 -1097.113442 8.424173 BFGS: 295 16:03:55 -1097.182718 8.597352 BFGS: 296 16:03:55 -1097.216977 8.832911 BFGS: 297 16:03:56 -1097.258099 9.084604 BFGS: 298 16:03:56 -1097.291873 9.496511 BFGS: 299 16:03:56 -1097.331771 9.784268 BFGS: 300 16:03:56 -1097.361472 10.175506 BFGS: 301 16:03:56 -1097.396529 10.345282 BFGS: 302 16:03:56 -1097.440638 10.602972 BFGS: 303 16:03:57 -1097.477615 10.671092 BFGS: 304 16:03:57 -1097.494934 10.712298 BFGS: 305 16:03:57 -1097.502203 10.682946 BFGS: 306 16:03:57 -1097.507894 10.669630 BFGS: 307 16:03:57 -1097.514553 10.653519 BFGS: 308 16:03:57 -1097.532102 10.636614 BFGS: 309 16:03:57 -1097.572904 10.621508 BFGS: 310 16:03:58 -1097.675849 10.623411 BFGS: 311 16:03:58 -1097.841784 10.655904 BFGS: 312 16:03:58 -1098.053363 10.705836 BFGS: 313 16:03:58 -1098.304319 10.765070 BFGS: 314 16:03:58 -1098.588463 10.829000 BFGS: 315 16:03:58 -1098.898222 10.902379 BFGS: 316 16:03:58 -1099.230170 10.979962 BFGS: 317 16:03:58 -1099.583823 11.060888 BFGS: 318 16:03:59 -1099.952228 11.146329 BFGS: 319 16:03:59 -1100.333971 11.234666 BFGS: 320 16:03:59 -1100.724380 11.328430 BFGS: 321 16:03:59 -1101.118714 11.428352 BFGS: 322 16:03:59 -1101.515421 11.534287 BFGS: 323 16:03:59 -1101.904925 11.650618 BFGS: 324 16:03:59 -1102.278706 11.778849 BFGS: 325 16:04:00 -1102.629486 11.911798 BFGS: 326 16:04:00 -1102.943649 12.069353 BFGS: 327 16:04:00 -1103.223069 12.246072 BFGS: 328 16:04:00 -1103.447624 12.441300 BFGS: 329 16:04:00 -1103.597648 12.669240 BFGS: 330 16:04:00 -1103.643872 12.880493 BFGS: 331 16:04:01 -1103.646628 12.876449 BFGS: 332 16:04:01 -1103.653108 12.833211 BFGS: 333 16:04:01 -1103.653257 12.840541 BFGS: 334 16:04:01 -1103.653365 12.847633 BFGS: 335 16:04:01 -1103.653396 12.854329 BFGS: 336 16:04:01 -1103.653574 12.879397 BFGS: 337 16:04:02 -1103.653852 12.909049 BFGS: 338 16:04:02 -1103.654639 12.962117 BFGS: 339 16:04:02 -1103.656508 13.044772 BFGS: 340 16:04:02 -1103.661352 13.180943 BFGS: 341 16:04:02 -1103.673464 13.397955 BFGS: 342 16:04:02 -1103.703864 13.737850 BFGS: 343 16:04:03 -1103.778920 14.247473 BFGS: 344 16:04:03 -1103.961821 14.962966 BFGS: 345 16:04:03 -1104.398017 15.858387 BFGS: 346 16:04:03 -1105.401040 16.758955 BFGS: 347 16:04:03 -1106.678899 16.978283 BFGS: 348 16:04:04 -1108.170354 16.791980 BFGS: 349 16:04:04 -1109.837357 16.379474 BFGS: 350 16:04:04 -1111.670495 15.775191 BFGS: 351 16:04:04 -1113.654161 14.962112 BFGS: 352 16:04:04 -1115.796295 13.833277 BFGS: 353 16:04:04 -1118.046429 12.263995 BFGS: 354 16:04:05 -1120.363411 9.845799 BFGS: 355 16:04:05 -1121.569359 7.905212 BFGS: 356 16:04:05 -1122.497905 5.746801 BFGS: 357 16:04:05 -1122.850449 4.755377 BFGS: 358 16:04:05 -1122.955401 5.032241 BFGS: 359 16:04:05 -1123.007344 4.611500 BFGS: 360 16:04:05 -1123.045123 4.651344 BFGS: 361 16:04:06 -1123.084122 4.713834 BFGS: 362 16:04:06 -1123.094314 4.779442 BFGS: 363 16:04:06 -1123.117961 4.937260 BFGS: 364 16:04:06 -1123.124268 4.999297 BFGS: 365 16:04:06 -1123.132820 5.022370 BFGS: 366 16:04:06 -1123.145855 5.026827 BFGS: 367 16:04:06 -1123.176517 5.009566 BFGS: 368 16:04:07 -1123.237526 4.933187 BFGS: 369 16:04:07 -1123.368166 4.706317 BFGS: 370 16:04:07 -1123.639506 4.182165 BFGS: 371 16:04:07 -1124.177425 3.266079 BFGS: 372 16:04:07 -1124.877669 2.642028 BFGS: 373 16:04:07 -1125.395517 2.443378 BFGS: 374 16:04:08 -1125.860955 2.152224 BFGS: 375 16:04:08 -1126.191538 1.648709 BFGS: 376 16:04:08 -1126.342538 0.393227 BFGS: 377 16:04:08 -1126.354342 0.141587 BFGS: 378 16:04:08 -1126.356839 0.063632 BFGS: 379 16:04:08 -1126.357153 0.021514 BFGS: 380 16:04:08 -1126.357212 0.007871 BFGS: 381 16:04:08 -1126.357222 0.003646 BFGS: 382 16:04:09 -1126.357223 0.001834 BFGS: 383 16:04:09 -1126.357223 0.000459 BFGS: 384 16:04:09 -1126.357223 0.000051 BFGS: 385 16:04:09 -1126.357223 0.000012 BFGS: 386 16:04:10 -1126.357223 0.000003 BFGS: 387 16:04:10 -1126.357223 0.000001 BFGS: 388 16:04:10 -1126.357223 0.000000 BFGS: 389 16:04:10 -1126.357223 0.000000 BFGS: 390 16:04:10 -1126.357223 0.000000 BFGS: 391 16:04:10 -1126.357223 0.000000 Minimization converged after 391 steps. Maximum force component: 6.6777024315476765e-09 eV/Angstrom Maximum stress component: 3.756410785722742e-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'] basis = [[0.28096726 0.21034928 0.25 ] [0.78965072 0.07061799 0.25 ] [0.92938201 0.71903274 0.25 ] [0.71903274 0.78965072 0.75 ] [0.21034928 0.92938201 0.75 ] [0.07061799 0.28096726 0.75 ] [0.61504243 0.53757167 0.08934122] [0.46242833 0.07747077 0.08934122] [0.92252923 0.38495757 0.08934122] [0.38495757 0.46242833 0.58934122] [0.53757167 0.92252923 0.58934122] [0.07747077 0.61504243 0.58934122] [0.38495757 0.46242833 0.91065878] [0.53757167 0.92252923 0.91065878] [0.07747077 0.61504243 0.91065878] [0.61504243 0.53757167 0.41065878] [0.46242833 0.07747077 0.41065878] [0.92252923 0.38495757 0.41065878] [0.33333333 0.66666667 0.40619804] [0.66666667 0.33333333 0.90619804] [0.66666667 0.33333333 0.59380196] [0.33333333 0.66666667 0.09380196] [0.51210798 0.65326675 0.25 ] [0.34673325 0.85884123 0.25 ] [0.14115877 0.48789202 0.25 ] [0.48789202 0.34673325 0.75 ] [0.65326675 0.14115877 0.75 ] [0.85884123 0.51210798 0.75 ] [0.17478919 0.21663358 0.06815612] [0.78336642 0.95815561 0.06815612] [0.04184439 0.82521081 0.06815612] [0.82521081 0.78336642 0.56815612] [0.21663358 0.04184439 0.56815612] [0.95815561 0.17478919 0.56815612] [0.82521081 0.78336642 0.93184388] [0.21663358 0.04184439 0.93184388] [0.95815561 0.17478919 0.93184388] [0.17478919 0.21663358 0.43184388] [0.78336642 0.95815561 0.43184388] [0.04184439 0.82521081 0.43184388]] cellpar = Cell([[7.074836788293034, 1.2159209831637171e-05, -4.103910348024315e-36], [-3.537428924331108, 6.12698230668547, 3.7358201917410736e-36], [9.304060693332455e-35, 5.402478579865892e-35, 13.703093663216059]]) forces = [[ 7.69374098e-10 -5.62070996e-10 -6.00764276e-46] [ 1.02080712e-10 9.47333012e-10 2.01138089e-46] [-8.71454810e-10 -3.85262016e-10 -1.44131132e-29] [-7.69374098e-10 5.62070996e-10 6.00764276e-46] [-1.02080712e-10 -9.47333012e-10 -2.01138089e-46] [ 8.71454810e-10 3.85262016e-10 -3.99626187e-46] [ 1.13269515e-09 -5.10292184e-10 -1.51498452e-09] [-1.24421582e-10 1.23608887e-09 -1.51498452e-09] [-1.00827357e-09 -7.25796685e-10 -1.51498452e-09] [-1.13269515e-09 5.10292184e-10 -1.51498452e-09] [ 1.24421582e-10 -1.23608887e-09 -1.51498452e-09] [ 1.00827357e-09 7.25796685e-10 -1.51498452e-09] [-1.13269515e-09 5.10292184e-10 1.51498452e-09] [ 1.24421582e-10 -1.23608887e-09 1.51498452e-09] [ 1.00827357e-09 7.25796685e-10 1.51498452e-09] [ 1.13269515e-09 -5.10292184e-10 1.51498452e-09] [-1.24421582e-10 1.23608887e-09 1.51498452e-09] [-1.00827357e-09 -7.25796685e-10 1.51498452e-09] [ 7.44142063e-29 -2.57776940e-29 -1.09534535e-10] [ 2.97656648e-29 5.11569348e-35 -1.09534535e-10] [-1.48827881e-29 -2.57778475e-29 1.09534535e-10] [-2.97657534e-29 5.15555926e-29 1.09534535e-10] [-6.31152321e-09 -2.29643618e-09 -2.16196697e-29] [ 5.14453367e-09 -4.31772135e-09 -4.17082353e-45] [ 1.16698954e-09 6.61415753e-09 -2.16196697e-29] [ 6.31152321e-09 2.29643618e-09 -3.03001540e-45] [-5.14453367e-09 4.31772135e-09 4.17082353e-45] [-1.16698954e-09 -6.61415753e-09 -1.14080812e-45] [-6.67770243e-09 -3.55497914e-10 -3.52806482e-09] [ 3.64672144e-09 -5.60531099e-09 -3.52806482e-09] [ 3.03098099e-09 5.96080890e-09 -3.52806482e-09] [ 6.67770243e-09 3.55497914e-10 -3.52806482e-09] [-3.64672144e-09 5.60531099e-09 -3.52806482e-09] [-3.03098099e-09 -5.96080890e-09 -3.52806482e-09] [ 6.67770243e-09 3.55497914e-10 3.52806482e-09] [-3.64672144e-09 5.60531099e-09 3.52806482e-09] [-3.03098099e-09 -5.96080890e-09 3.52806482e-09] [-6.67770243e-09 -3.55497914e-10 3.52806482e-09] [ 3.64672144e-09 -5.60531099e-09 3.52806482e-09] [ 3.03098099e-09 5.96080890e-09 3.52806482e-09]] stress = [-1.90309576e-10 -1.90309576e-10 -3.75641079e-10 2.81874734e-32 5.42463154e-33 4.43027382e-25] energy per atom = -28.158930574284234 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0