element(s): ['Se'] AFLOW prototype label: A_mP32_14_8e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['14.2693', '0.64257532', '0.8805898', '85.7461', '0.61925041', '0.96745002', '0.87768016', '0.40272191', '0.21555245', '0.83485588', '0.80884083', '0.76126063', '0.64285734', '0.71667415', '0.6044067', '0.042611101', '0.77710191', '0.37264025', '0.1210321', '0.44284588', '0.83313463', '0.2231086', '0.29848122', '0.64958129', '0.39133351', '0.24137984', '0.54731617', '0.56034029'] Parameter values for parameter set 1: ['9.3807', '1.130502', '1.6467321', '125.9498', '0.81380468', '0.048377932', '0.72841777', '0.088776406', '0.19144369', '0.0089238868', '0.90016675', '0.28821875', '0.043626319', '0.43238106', '0.99215198', '0.74644946', '0.97671031', '0.22845373', '0.82885404', '0.51375308', '0.094643756', '0.64586129', '0.43873789', '0.14291176', '0.86150718', '0.71213609', '0.12842072', '0.031280311'] Parameter values for parameter set 2: ['18.4736', '0.58363827', '0.81370171', '149.9157', '0.36152929', '0.54844893', '0.065307814', '0.44840442', '0.37973276', '0.073005998', '0.30362681', '0.35691099', '0.79106846', '0.20815593', '0.033091859', '0.51373498', '0.90890178', '0.30385836', '0.43782308', '0.88600506', '0.30007562', '0.57004906', '0.96662283', '0.49385843', '0.71067711', '0.12655018', '0.29614913', '0.13364724'] Parameter values for parameter set 3: ['14.6912', '0.88423682', '0.84180326', '139.986', '0.32014179', '0.7417709', '0.32947715', '0.15580572', '0.60426485', '0.17025607', '0.090714083', '0.57966711', '0.92818242', '0.2290334', '0.44343643', '0.98427013', '0.42141115', '0.51555115', '0.062587303', '0.6240191', '0.51352237', '0.35860222', '0.64798185', '0.67746122', '0.46159291', '0.54811573', '0.66865851', '0.54569189'] model name: Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.38074959 0.96745002 0.50306943] [0.59727809 0.21555245 0.76242221] [0.19115917 0.76126063 0.54830183] [0.28332585 0.6044067 0.24071475] [0.22289809 0.37264025 0.10186599] [0.55715412 0.83313463 0.33404552] [0.70151878 0.64958129 0.31018527] [0.75862016 0.54731617 0.19827987]] spacegroup = 14 cell = [[18.3003, 0, 0], [0, 9.1691, 0], [-7.9009113664576, 0, 9.7706129152362]] ========================================= Step Time Energy fmax BFGS: 0 16:33:16 -37.804679 4.828601 BFGS: 1 16:33:17 -42.801084 3.698960 BFGS: 2 16:33:17 -46.844691 2.764378 BFGS: 3 16:33:18 -49.915017 2.103971 BFGS: 4 16:33:18 -52.081750 1.478270 BFGS: 5 16:33:19 -53.446247 1.009727 BFGS: 6 16:33:19 -54.319978 0.787823 BFGS: 7 16:33:20 -54.802093 0.742699 BFGS: 8 16:33:20 -55.027455 0.719364 BFGS: 9 16:33:21 -55.291887 0.742621 BFGS: 10 16:33:21 -55.639682 0.684816 BFGS: 11 16:33:22 -55.945617 0.622591 BFGS: 12 16:33:22 -56.182711 0.554206 BFGS: 13 16:33:22 -56.364814 0.645701 BFGS: 14 16:33:23 -56.532241 0.729047 BFGS: 15 16:33:23 -56.702448 0.787914 BFGS: 16 16:33:24 -56.887100 0.813467 BFGS: 17 16:33:25 -57.092063 0.832030 BFGS: 18 16:33:25 -57.317038 0.874901 BFGS: 19 16:33:25 -57.551316 0.843095 BFGS: 20 16:33:26 -57.663634 0.830359 BFGS: 21 16:33:26 -57.861763 0.731485 BFGS: 22 16:33:26 -58.225340 0.511117 BFGS: 23 16:33:26 -58.411241 0.514453 BFGS: 24 16:33:26 -58.504172 0.600904 BFGS: 25 16:33:26 -58.616780 0.609390 BFGS: 26 16:33:27 -58.735670 0.568484 BFGS: 27 16:33:27 -58.845161 0.381420 BFGS: 28 16:33:27 -58.912990 0.419320 BFGS: 29 16:33:28 -58.957874 0.436222 BFGS: 30 16:33:28 -59.081827 0.483226 BFGS: 31 16:33:28 -59.187095 0.467045 BFGS: 32 16:33:28 -59.275041 0.577883 BFGS: 33 16:33:28 -59.357446 0.641463 BFGS: 34 16:33:28 -59.451720 0.635045 BFGS: 35 16:33:29 -59.555574 0.556348 BFGS: 36 16:33:29 -59.664334 0.418937 BFGS: 37 16:33:29 -59.770544 0.504046 BFGS: 38 16:33:30 -59.865967 0.588316 BFGS: 39 16:33:30 -59.938982 0.638603 BFGS: 40 16:33:30 -60.036592 0.761674 BFGS: 41 16:33:30 -60.124601 1.014228 BFGS: 42 16:33:30 -60.311857 0.689420 BFGS: 43 16:33:31 -60.498518 0.867798 BFGS: 44 16:33:31 -60.659037 0.694531 BFGS: 45 16:33:31 -60.800339 0.552350 BFGS: 46 16:33:31 -60.911621 0.819016 BFGS: 47 16:33:31 -61.032236 0.541591 BFGS: 48 16:33:31 -61.149196 0.534316 BFGS: 49 16:33:31 -61.262845 0.535019 BFGS: 50 16:33:31 -61.370122 0.536366 BFGS: 51 16:33:31 -61.469611 0.537029 BFGS: 52 16:33:31 -61.553863 0.515708 BFGS: 53 16:33:31 -61.612319 0.502504 BFGS: 54 16:33:31 -61.681504 0.438196 BFGS: 55 16:33:31 -61.774258 0.432938 BFGS: 56 16:33:32 -61.817201 0.402988 BFGS: 57 16:33:32 -61.874707 0.352028 BFGS: 58 16:33:32 -61.903546 0.330215 BFGS: 59 16:33:33 -61.943276 0.296205 BFGS: 60 16:33:33 -61.951278 0.451400 BFGS: 61 16:33:34 -61.981446 0.262422 BFGS: 62 16:33:34 -62.011532 0.255638 BFGS: 63 16:33:34 -62.041263 0.313525 BFGS: 64 16:33:35 -62.063920 0.335364 BFGS: 65 16:33:35 -62.080060 0.325913 BFGS: 66 16:33:35 -62.107520 0.233080 BFGS: 67 16:33:36 -62.112535 0.337858 BFGS: 68 16:33:36 -62.117296 0.260082 BFGS: 69 16:33:37 -62.124076 0.179076 BFGS: 70 16:33:37 -62.128004 0.209581 BFGS: 71 16:33:38 -62.131114 0.286161 BFGS: 72 16:33:38 -62.141516 0.235832 BFGS: 73 16:33:38 -62.147205 0.283646 BFGS: 74 16:33:39 -62.128268 0.320020 BFGS: 75 16:33:39 -62.148962 0.244336 BFGS: 76 16:33:40 -62.141991 0.294361 BFGS: 77 16:33:40 -62.155857 0.079565 BFGS: 78 16:33:41 -62.141225 0.277641 BFGS: 79 16:33:41 -62.155368 0.253256 BFGS: 80 16:33:42 -62.130770 0.291824 BFGS: 81 16:33:42 -62.155855 0.235143 BFGS: 82 16:33:43 -62.128558 0.308973 BFGS: 83 16:33:43 -62.161211 0.282485 BFGS: 84 16:33:44 -62.116855 0.309475 BFGS: 85 16:33:44 -62.155687 0.235457 BFGS: 86 16:33:44 -62.130621 0.320396 BFGS: 87 16:33:45 -62.170846 0.218956 BFGS: 88 16:33:45 -62.139690 0.279345 BFGS: 89 16:33:46 -62.162866 0.218476 BFGS: 90 16:33:46 -62.130534 0.323259 BFGS: 91 16:33:46 -62.174304 0.269553 BFGS: 92 16:33:47 -62.111671 0.300225 BFGS: 93 16:33:47 -62.159326 0.224686 BFGS: 94 16:33:48 -62.135905 0.320328 BFGS: 95 16:33:48 -62.179614 0.097748 BFGS: 96 16:33:48 -62.181177 0.227889 BFGS: 97 16:33:49 -62.182122 0.201818 BFGS: 98 16:33:49 -62.184951 0.173921 BFGS: 99 16:33:49 -62.190668 0.272261 BFGS: 100 16:33:50 -62.196078 0.311155 BFGS: 101 16:33:50 -62.186157 0.437779 BFGS: 102 16:33:51 -62.195614 0.165216 BFGS: 103 16:33:51 -62.200736 0.175050 BFGS: 104 16:33:51 -62.198226 0.267122 BFGS: 105 16:33:51 -62.203506 0.134855 BFGS: 106 16:33:52 -62.204569 0.130518 BFGS: 107 16:33:52 -62.206181 0.067036 BFGS: 108 16:33:52 -62.210686 0.270619 BFGS: 109 16:33:53 -62.197926 0.435865 BFGS: 110 16:33:53 -62.209696 0.305476 BFGS: 111 16:33:53 -62.211320 0.177247 BFGS: 112 16:33:54 -62.211636 0.304421 BFGS: 113 16:33:54 -62.212462 0.174810 BFGS: 114 16:33:54 -62.213126 0.228127 BFGS: 115 16:33:55 -62.213696 0.093610 BFGS: 116 16:33:55 -62.214582 0.041701 BFGS: 117 16:33:55 -62.214580 0.368974 BFGS: 118 16:33:55 -62.216185 0.170635 BFGS: 119 16:33:56 -62.217153 0.110625 BFGS: 120 16:33:56 -62.219668 0.403965 BFGS: 121 16:33:57 -62.216140 0.151410 BFGS: 122 16:33:57 -62.223994 0.096025 BFGS: 123 16:33:57 -62.226552 0.060718 BFGS: 124 16:33:58 -62.226951 0.378375 BFGS: 125 16:33:58 -62.231993 0.390011 BFGS: 126 16:33:59 -62.237521 0.144430 BFGS: 127 16:33:59 -62.242160 0.201128 BFGS: 128 16:34:00 -62.246367 0.218011 BFGS: 129 16:34:00 -62.250775 0.233982 BFGS: 130 16:34:01 -62.255888 0.287252 BFGS: 131 16:34:01 -62.261574 0.306634 BFGS: 132 16:34:02 -62.268507 0.319940 BFGS: 133 16:34:03 -62.275197 0.335057 BFGS: 134 16:34:03 -62.281704 0.347735 BFGS: 135 16:34:04 -62.289010 0.357126 BFGS: 136 16:34:05 -62.298324 0.364616 BFGS: 137 16:34:05 -62.308498 0.369014 BFGS: 138 16:34:06 -62.319607 0.514458 BFGS: 139 16:34:06 -62.330523 0.499781 BFGS: 140 16:34:07 -62.343478 0.489910 BFGS: 141 16:34:07 -62.364206 0.488855 BFGS: 142 16:34:08 -62.385507 0.469967 BFGS: 143 16:34:08 -62.407646 0.469355 BFGS: 144 16:34:08 -62.429437 0.469991 BFGS: 145 16:34:09 -62.450860 0.471461 BFGS: 146 16:34:09 -62.472034 0.472521 BFGS: 147 16:34:10 -62.492491 0.473348 BFGS: 148 16:34:10 -62.512456 0.473680 BFGS: 149 16:34:11 -62.532084 0.473464 BFGS: 150 16:34:11 -62.551413 0.472707 BFGS: 151 16:34:11 -62.570934 0.471585 BFGS: 152 16:34:11 -62.590565 0.469858 BFGS: 153 16:34:11 -62.610594 0.467569 BFGS: 154 16:34:11 -62.631177 0.464906 BFGS: 155 16:34:11 -62.652501 0.461853 BFGS: 156 16:34:11 -62.674743 0.458432 BFGS: 157 16:34:11 -62.698019 0.454622 BFGS: 158 16:34:11 -62.718479 0.529772 BFGS: 159 16:34:12 -62.747044 0.530759 BFGS: 160 16:34:12 -62.780102 0.464550 BFGS: 161 16:34:12 -62.809726 0.472835 BFGS: 162 16:34:12 -62.845302 0.457614 BFGS: 163 16:34:12 -62.885017 0.462279 BFGS: 164 16:34:13 -62.933422 0.446911 BFGS: 165 16:34:13 -62.988716 0.442749 BFGS: 166 16:34:14 -63.060618 0.422763 BFGS: 167 16:34:14 -63.121205 0.449546 BFGS: 168 16:34:14 -63.172123 0.350572 BFGS: 169 16:34:15 -63.209397 0.283128 BFGS: 170 16:34:16 -63.245712 0.215907 BFGS: 171 16:34:16 -63.267026 0.222728 BFGS: 172 16:34:17 -63.282585 0.232460 BFGS: 173 16:34:17 -63.294396 0.220360 BFGS: 174 16:34:17 -63.301746 0.394207 BFGS: 175 16:34:18 -63.310847 0.212523 BFGS: 176 16:34:18 -63.318709 0.119637 BFGS: 177 16:34:18 -63.330058 0.141986 BFGS: 178 16:34:18 -63.335550 0.142767 BFGS: 179 16:34:19 -63.344479 0.156010 BFGS: 180 16:34:19 -63.350653 0.306329 BFGS: 181 16:34:19 -63.357628 0.180793 BFGS: 182 16:34:19 -63.363676 0.178669 BFGS: 183 16:34:20 -63.370175 0.128382 BFGS: 184 16:34:20 -63.374111 0.148456 BFGS: 185 16:34:21 -63.378094 0.303317 BFGS: 186 16:34:21 -63.381518 0.235205 BFGS: 187 16:34:21 -63.387448 0.152251 BFGS: 188 16:34:22 -63.392863 0.122968 BFGS: 189 16:34:22 -63.399604 0.319070 BFGS: 190 16:34:22 -63.408614 0.269368 BFGS: 191 16:34:23 -63.409414 0.364864 BFGS: 192 16:34:23 -63.422804 0.226527 BFGS: 193 16:34:23 -63.430056 0.230617 BFGS: 194 16:34:24 -63.434279 0.401647 BFGS: 195 16:34:24 -63.438667 0.292234 BFGS: 196 16:34:25 -63.444744 0.164236 BFGS: 197 16:34:25 -63.453882 0.247861 BFGS: 198 16:34:26 -63.466200 0.177397 BFGS: 199 16:34:26 -63.472649 0.210071 BFGS: 200 16:34:26 -63.478283 0.236616 BFGS: 201 16:34:26 -63.483367 0.239114 BFGS: 202 16:34:27 -63.467013 0.461601 BFGS: 203 16:34:27 -63.488037 0.320062 BFGS: 204 16:34:28 -63.491873 0.133982 BFGS: 205 16:34:28 -63.495135 0.242537 BFGS: 206 16:34:29 -63.495925 0.291958 BFGS: 207 16:34:29 -63.502437 0.248702 BFGS: 208 16:34:30 -63.507533 0.210639 BFGS: 209 16:34:30 -63.517284 0.181164 BFGS: 210 16:34:31 -63.526675 0.240648 BFGS: 211 16:34:31 -63.539114 0.263828 BFGS: 212 16:34:31 -63.544910 0.428155 BFGS: 213 16:34:32 -63.562288 0.270008 BFGS: 214 16:34:32 -63.570291 0.250245 BFGS: 215 16:34:33 -63.563130 0.481168 BFGS: 216 16:34:33 -63.578705 0.386967 BFGS: 217 16:34:34 -63.592857 0.364037 BFGS: 218 16:34:34 -63.612968 0.357116 BFGS: 219 16:34:34 -63.640809 0.586085 BFGS: 220 16:34:35 -63.673796 0.348629 BFGS: 221 16:34:35 -63.711357 0.390240 BFGS: 222 16:34:35 -63.725691 0.568001 BFGS: 223 16:34:36 -63.748199 0.583628 BFGS: 224 16:34:36 -63.780325 0.629197 BFGS: 225 16:34:36 -63.813774 0.482676 BFGS: 226 16:34:36 -63.852246 0.399433 BFGS: 227 16:34:37 -63.886650 0.426037 BFGS: 228 16:34:37 -63.914847 0.448235 BFGS: 229 16:34:37 -63.928372 0.540768 BFGS: 230 16:34:38 -63.972933 0.706791 BFGS: 231 16:34:38 -64.015335 0.587288 BFGS: 232 16:34:38 -64.055733 0.609705 BFGS: 233 16:34:39 -64.090520 0.443926 BFGS: 234 16:34:39 -64.126902 0.551731 BFGS: 235 16:34:40 -64.152163 0.476745 BFGS: 236 16:34:40 -64.181512 0.481807 BFGS: 237 16:34:40 -64.210176 0.453642 BFGS: 238 16:34:41 -64.237099 0.417246 BFGS: 239 16:34:41 -64.271329 0.524531 BFGS: 240 16:34:42 -64.309074 0.423110 BFGS: 241 16:34:42 -64.353704 0.548486 BFGS: 242 16:34:42 -64.379206 0.524666 BFGS: 243 16:34:43 -64.403410 0.483440 BFGS: 244 16:34:43 -64.422635 0.521742 BFGS: 245 16:34:43 -64.455460 0.309499 BFGS: 246 16:34:44 -64.481541 0.322956 BFGS: 247 16:34:44 -64.496949 0.320783 BFGS: 248 16:34:44 -64.527724 0.334257 BFGS: 249 16:34:45 -64.552417 0.330381 BFGS: 250 16:34:45 -64.577423 0.323264 BFGS: 251 16:34:46 -64.603786 0.333230 BFGS: 252 16:34:46 -64.631442 0.333978 BFGS: 253 16:34:46 -64.659143 0.326391 BFGS: 254 16:34:47 -64.685958 0.282294 BFGS: 255 16:34:47 -64.717371 0.256968 BFGS: 256 16:34:48 -64.741806 0.577467 BFGS: 257 16:34:48 -64.778104 0.261901 BFGS: 258 16:34:49 -64.815490 0.261000 BFGS: 259 16:34:49 -64.849596 0.286084 BFGS: 260 16:34:50 -64.876001 0.308766 BFGS: 261 16:34:50 -64.901425 0.332085 BFGS: 262 16:34:51 -64.927861 0.356393 BFGS: 263 16:34:51 -64.954303 0.381793 BFGS: 264 16:34:52 -64.981680 0.407983 BFGS: 265 16:34:52 -65.007529 0.435750 BFGS: 266 16:34:52 -65.030316 0.462206 BFGS: 267 16:34:53 -65.051633 0.489217 BFGS: 268 16:34:53 -65.071148 0.513948 BFGS: 269 16:34:54 -65.088632 0.537670 BFGS: 270 16:34:54 -65.106142 0.564181 BFGS: 271 16:34:54 -65.126468 0.592739 BFGS: 272 16:34:54 -65.146513 0.617444 BFGS: 273 16:34:55 -65.170992 0.644014 BFGS: 274 16:34:55 -65.205077 0.675327 BFGS: 275 16:34:55 -65.247831 0.710428 BFGS: 276 16:34:56 -65.297433 0.746840 BFGS: 277 16:34:56 -65.351606 0.723798 BFGS: 278 16:34:56 -65.395403 0.745499 BFGS: 279 16:34:57 -65.442253 0.782706 BFGS: 280 16:34:57 -65.491341 0.821023 BFGS: 281 16:34:57 -65.548700 0.864209 BFGS: 282 16:34:57 -65.614276 0.907360 BFGS: 283 16:34:57 -65.690405 0.950720 BFGS: 284 16:34:57 -65.767189 0.989719 BFGS: 285 16:34:57 -65.851953 1.039271 BFGS: 286 16:34:58 -65.950713 1.087539 BFGS: 287 16:34:58 -66.063152 1.134045 BFGS: 288 16:34:59 -66.189439 1.165911 BFGS: 289 16:34:59 -66.324439 1.282944 BFGS: 290 16:34:59 -66.457034 1.320748 BFGS: 291 16:35:00 -66.599616 1.357426 BFGS: 292 16:35:00 -66.745846 1.390904 BFGS: 293 16:35:01 -66.892898 1.421144 BFGS: 294 16:35:01 -67.039042 1.449340 BFGS: 295 16:35:02 -67.181412 1.475277 BFGS: 296 16:35:02 -67.318322 1.499218 BFGS: 297 16:35:03 -67.458339 1.520487 BFGS: 298 16:35:03 -67.599306 1.538819 BFGS: 299 16:35:03 -67.739205 1.552636 BFGS: 300 16:35:04 -67.880528 1.564464 BFGS: 301 16:35:04 -68.019594 1.570733 BFGS: 302 16:35:04 -68.160015 1.577080 BFGS: 303 16:35:05 -68.295788 1.575731 BFGS: 304 16:35:05 -68.434226 1.589345 BFGS: 305 16:35:06 -68.535718 1.446758 BFGS: 306 16:35:06 -68.688566 1.458133 BFGS: 307 16:35:07 -68.839152 1.460952 BFGS: 308 16:35:07 -68.980794 1.460766 BFGS: 309 16:35:07 -69.097491 1.481250 BFGS: 310 16:35:07 -69.188208 1.495051 BFGS: 311 16:35:07 -69.308639 1.500715 BFGS: 312 16:35:07 -69.442012 1.502278 BFGS: 313 16:35:07 -69.583134 1.499709 BFGS: 314 16:35:08 -69.728417 1.492778 BFGS: 315 16:35:08 -69.875529 1.480664 BFGS: 316 16:35:09 -70.023517 1.460635 BFGS: 317 16:35:09 -70.172522 1.435619 BFGS: 318 16:35:09 -70.322550 1.405519 BFGS: 319 16:35:10 -70.472557 1.384604 BFGS: 320 16:35:10 -70.625831 1.404319 BFGS: 321 16:35:10 -70.757930 1.382332 BFGS: 322 16:35:11 -70.902672 1.402891 BFGS: 323 16:35:11 -71.054873 1.415733 BFGS: 324 16:35:11 -71.206454 1.424498 BFGS: 325 16:35:12 -71.367390 1.428843 BFGS: 326 16:35:12 -71.541502 1.438619 BFGS: 327 16:35:12 -71.669556 1.336337 BFGS: 328 16:35:12 -71.810283 1.330027 BFGS: 329 16:35:13 -71.964424 1.257070 BFGS: 330 16:35:13 -72.108675 1.237392 BFGS: 331 16:35:13 -72.255315 1.217363 BFGS: 332 16:35:13 -72.407720 1.194815 BFGS: 333 16:35:14 -72.565687 1.168538 BFGS: 334 16:35:14 -72.725789 1.169883 BFGS: 335 16:35:14 -72.863877 1.216791 BFGS: 336 16:35:14 -73.063185 1.257360 BFGS: 337 16:35:15 -73.261094 1.160415 BFGS: 338 16:35:15 -73.420753 1.104462 BFGS: 339 16:35:16 -73.589992 1.040203 BFGS: 340 16:35:16 -73.719909 0.944911 BFGS: 341 16:35:17 -73.816664 0.850175 BFGS: 342 16:35:17 -73.888526 0.826347 BFGS: 343 16:35:17 -73.945758 0.788351 BFGS: 344 16:35:18 -74.010141 0.789760 BFGS: 345 16:35:18 -74.070182 0.636617 BFGS: 346 16:35:19 -74.121873 0.574750 BFGS: 347 16:35:19 -74.194875 0.577505 BFGS: 348 16:35:19 -74.259419 0.558161 BFGS: 349 16:35:19 -74.307112 0.556796 BFGS: 350 16:35:20 -74.351783 0.539193 BFGS: 351 16:35:20 -74.388823 0.512008 BFGS: 352 16:35:20 -74.419626 0.492073 BFGS: 353 16:35:21 -74.442573 0.486526 BFGS: 354 16:35:21 -74.462858 0.505264 BFGS: 355 16:35:22 -74.504628 0.495806 BFGS: 356 16:35:22 -74.547104 0.440635 BFGS: 357 16:35:23 -74.579685 0.404434 BFGS: 358 16:35:23 -74.604692 0.392922 BFGS: 359 16:35:23 -74.626786 0.373354 BFGS: 360 16:35:24 -74.639650 0.343558 BFGS: 361 16:35:24 -74.654470 0.341005 BFGS: 362 16:35:24 -74.668961 0.310932 BFGS: 363 16:35:24 -74.687635 0.303667 BFGS: 364 16:35:25 -74.704658 0.315629 BFGS: 365 16:35:25 -74.717450 0.256571 BFGS: 366 16:35:25 -74.727965 0.292891 BFGS: 367 16:35:26 -74.737255 0.654788 BFGS: 368 16:35:26 -74.753978 0.356326 BFGS: 369 16:35:26 -74.751409 0.338152 BFGS: 370 16:35:27 -74.760681 0.336738 BFGS: 371 16:35:27 -74.726954 0.366762 BFGS: 372 16:35:27 -74.769976 0.307353 BFGS: 373 16:35:27 -74.767125 0.331245 BFGS: 374 16:35:28 -74.783775 0.401920 BFGS: 375 16:35:28 -74.787184 0.356401 BFGS: 376 16:35:28 -74.792507 0.346197 BFGS: 377 16:35:28 -74.798109 0.179023 BFGS: 378 16:35:29 -74.802372 0.249020 BFGS: 379 16:35:29 -74.793246 0.592463 BFGS: 380 16:35:29 -74.805895 0.511676 BFGS: 381 16:35:29 -74.806620 0.382764 BFGS: 382 16:35:30 -74.813541 0.306341 BFGS: 383 16:35:30 -74.809085 0.534548 BFGS: 384 16:35:30 -74.817560 0.513042 BFGS: 385 16:35:31 -74.820731 0.215259 BFGS: 386 16:35:31 -74.831274 0.218917 BFGS: 387 16:35:31 -74.837383 0.401988 BFGS: 388 16:35:32 -74.843854 0.241418 BFGS: 389 16:35:32 -74.846467 0.220197 BFGS: 390 16:35:32 -74.847441 0.308233 BFGS: 391 16:35:33 -74.845219 0.417451 BFGS: 392 16:35:33 -74.849534 0.525298 BFGS: 393 16:35:33 -74.851289 0.286548 BFGS: 394 16:35:34 -74.852687 0.246109 BFGS: 395 16:35:34 -74.855481 0.417273 BFGS: 396 16:35:34 -74.857275 0.150223 BFGS: 397 16:35:35 -74.860758 0.138666 BFGS: 398 16:35:35 -74.866391 0.200584 BFGS: 399 16:35:35 -74.867365 0.392024 BFGS: 400 16:35:36 -74.868008 0.362649 BFGS: 401 16:35:36 -74.869619 0.154376 BFGS: 402 16:35:36 -74.870455 0.292263 BFGS: 403 16:35:37 -74.870066 0.398449 BFGS: 404 16:35:37 -74.871331 0.272090 BFGS: 405 16:35:37 -74.872148 0.066070 BFGS: 406 16:35:38 -74.872950 0.078943 BFGS: 407 16:35:38 -74.875370 0.149793 BFGS: 408 16:35:38 -74.875685 0.076245 BFGS: 409 16:35:39 -74.875876 0.062527 BFGS: 410 16:35:39 -74.875952 0.062556 BFGS: 411 16:35:39 -74.876335 0.122814 BFGS: 412 16:35:39 -74.876547 0.077956 BFGS: 413 16:35:39 -74.877060 0.064568 BFGS: 414 16:35:40 -74.877450 0.105639 BFGS: 415 16:35:40 -74.877808 0.109412 BFGS: 416 16:35:40 -74.878021 0.062284 BFGS: 417 16:35:41 -74.878128 0.027887 BFGS: 418 16:35:41 -74.878179 0.035959 BFGS: 419 16:35:41 -74.878232 0.049441 BFGS: 420 16:35:42 -74.878320 0.052203 BFGS: 421 16:35:42 -74.878460 0.041394 BFGS: 422 16:35:42 -74.878628 0.033567 BFGS: 423 16:35:43 -74.878744 0.023971 BFGS: 424 16:35:43 -74.878789 0.028464 BFGS: 425 16:35:43 -74.878806 0.021093 BFGS: 426 16:35:44 -74.878820 0.016673 BFGS: 427 16:35:44 -74.878843 0.016840 BFGS: 428 16:35:45 -74.878884 0.025107 BFGS: 429 16:35:45 -74.878959 0.045769 BFGS: 430 16:35:45 -74.879072 0.057479 BFGS: 431 16:35:46 -74.879189 0.048370 BFGS: 432 16:35:46 -74.879258 0.025259 BFGS: 433 16:35:47 -74.879283 0.011714 BFGS: 434 16:35:47 -74.879297 0.009786 BFGS: 435 16:35:47 -74.879318 0.008887 BFGS: 436 16:35:47 -74.879352 0.009578 BFGS: 437 16:35:48 -74.879394 0.015593 BFGS: 438 16:35:48 -74.879425 0.019167 BFGS: 439 16:35:48 -74.879438 0.013980 BFGS: 440 16:35:48 -74.879441 0.007054 BFGS: 441 16:35:49 -74.879443 0.003233 BFGS: 442 16:35:49 -74.879444 0.003139 BFGS: 443 16:35:49 -74.879445 0.005543 BFGS: 444 16:35:50 -74.879447 0.007961 BFGS: 445 16:35:50 -74.879450 0.009357 BFGS: 446 16:35:50 -74.879456 0.008360 BFGS: 447 16:35:51 -74.879462 0.004256 BFGS: 448 16:35:51 -74.879465 0.001701 BFGS: 449 16:35:52 -74.879466 0.001212 BFGS: 450 16:35:52 -74.879466 0.001475 BFGS: 451 16:35:52 -74.879466 0.001833 BFGS: 452 16:35:53 -74.879466 0.002523 BFGS: 453 16:35:53 -74.879467 0.003230 BFGS: 454 16:35:53 -74.879467 0.003263 BFGS: 455 16:35:54 -74.879468 0.002007 BFGS: 456 16:35:54 -74.879468 0.000569 BFGS: 457 16:35:54 -74.879468 0.000079 BFGS: 458 16:35:55 -74.879468 0.000014 BFGS: 459 16:35:55 -74.879468 0.000014 BFGS: 460 16:35:56 -74.879468 0.000014 BFGS: 461 16:35:56 -74.879468 0.000013 BFGS: 462 16:35:56 -74.879468 0.000019 BFGS: 463 16:35:56 -74.879468 0.000024 BFGS: 464 16:35:57 -74.879468 0.000019 BFGS: 465 16:35:57 -74.879468 0.000007 BFGS: 466 16:35:57 -74.879468 0.000001 BFGS: 467 16:35:57 -74.879468 0.000000 BFGS: 468 16:35:57 -74.879468 0.000000 BFGS: 469 16:35:58 -74.879468 0.000000 BFGS: 470 16:35:58 -74.879468 0.000000 BFGS: 471 16:35:58 -74.879468 0.000000 BFGS: 472 16:35:59 -74.879468 0.000000 Minimization converged after 472 steps. Maximum force component: 5.0729073592864155e-09 eV/Angstrom Maximum stress component: 1.7323861383753544e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[3.95646583e-01 7.50000000e-01 4.13450151e-01] [6.04353417e-01 2.50000000e-01 8.65498492e-02] [6.04353417e-01 2.50000000e-01 5.86549849e-01] [3.95646583e-01 7.50000000e-01 9.13450151e-01] [6.04353417e-01 1.00000000e+00 8.36549849e-01] [3.95646583e-01 5.00000000e-01 6.63450151e-01] [3.95646583e-01 3.46029871e-11 1.63450151e-01] [6.04353417e-01 5.00000000e-01 3.36549849e-01] [1.91066893e-01 5.00000000e-01 4.93773472e-01] [8.08933107e-01 1.00000000e+00 6.22652848e-03] [8.08933107e-01 5.00000000e-01 5.06226528e-01] [1.91066893e-01 2.64457345e-11 9.93773472e-01] [1.91066893e-01 7.50000000e-01 2.43773472e-01] [8.08933107e-01 2.50000000e-01 2.56226528e-01] [8.08933107e-01 2.50000000e-01 7.56226528e-01] [1.91066893e-01 7.50000000e-01 7.43773472e-01] [1.91066893e-01 5.00000000e-01 9.93773472e-01] [8.08933107e-01 2.45432563e-11 5.06226528e-01] [8.08933107e-01 5.00000000e-01 6.22652845e-03] [1.91066893e-01 1.00000000e+00 4.93773472e-01] [6.04353417e-01 3.76627618e-11 3.36549849e-01] [3.95646583e-01 5.00000000e-01 1.63450151e-01] [3.95646583e-01 1.00000000e+00 6.63450151e-01] [6.04353417e-01 5.00000000e-01 8.36549849e-01] [6.04353417e-01 7.50000000e-01 8.65498492e-02] [3.95646583e-01 2.50000000e-01 4.13450151e-01] [3.95646583e-01 2.50000000e-01 9.13450151e-01] [6.04353417e-01 7.50000000e-01 5.86549849e-01] [8.08933107e-01 7.50000000e-01 2.56226529e-01] [1.91066893e-01 2.50000000e-01 2.43773471e-01] [1.91066893e-01 2.50000000e-01 7.43773471e-01] [8.08933107e-01 7.50000000e-01 7.56226529e-01]] cellpar = Cell([[15.601056033643012, 2.5352868376826963e-17, 2.987075049403636], [1.9949668629267588e-17, 8.388181801570688, -2.0513087440059472e-17], [-5.026379732435625, -2.8876082164630137e-17, 6.715437493041564]]) forces = [[-4.68246379e-09 1.99793148e-10 -2.66327146e-09] [ 4.68246379e-09 1.99793148e-10 2.66327146e-09] [ 4.68246379e-09 -1.99793148e-10 2.66327146e-09] [-4.68246379e-09 -1.99793148e-10 -2.66327146e-09] [ 1.07122162e-09 1.49909738e-09 -5.42912088e-11] [-1.07122162e-09 1.49909738e-09 5.42912088e-11] [-1.07122162e-09 -1.49909738e-09 5.42912088e-11] [ 1.07122162e-09 -1.49909738e-09 -5.42912088e-11] [-5.90836803e-10 1.10853027e-09 -4.28745860e-10] [ 5.90836803e-10 1.10853027e-09 4.28745860e-10] [ 5.90836803e-10 -1.10853027e-09 4.28745860e-10] [-5.90836803e-10 -1.10853027e-09 -4.28745860e-10] [ 1.01792015e-09 -5.85337191e-10 -1.17146941e-10] [-1.01792015e-09 -5.85337191e-10 1.17146941e-10] [-1.01792015e-09 5.85337191e-10 1.17146941e-10] [ 1.01792015e-09 5.85337191e-10 -1.17146941e-10] [ 1.60274963e-09 -5.51888398e-10 6.38608126e-10] [-1.60274963e-09 -5.51888398e-10 -6.38608126e-10] [-1.60274963e-09 5.51888398e-10 -6.38608126e-10] [ 1.60274963e-09 5.51888398e-10 6.38608126e-10] [ 1.20265006e-09 -1.90143002e-09 3.84094317e-09] [-1.20265006e-09 -1.90143002e-09 -3.84094317e-09] [-1.20265006e-09 1.90143002e-09 -3.84094317e-09] [ 1.20265006e-09 1.90143002e-09 3.84094317e-09] [ 5.07290736e-09 2.67857858e-10 3.54028179e-09] [-5.07290736e-09 2.67857858e-10 -3.54028179e-09] [-5.07290736e-09 -2.67857858e-10 -3.54028179e-09] [ 5.07290736e-09 -2.67857858e-10 3.54028179e-09] [-1.71889326e-09 3.46552049e-10 -2.58773813e-09] [ 1.71889326e-09 3.46552049e-10 2.58773813e-09] [ 1.71889326e-09 -3.46552049e-10 2.58773813e-09] [-1.71889326e-09 -3.46552049e-10 -2.58773813e-09]] stress = [ 6.06543620e-12 1.60707259e-11 2.80195408e-12 4.39434496e-29 -1.73238614e-11 2.72409763e-31] energy per atom = -2.3399833700754082 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.35696914 0.04837793 0.08538691] [0.07092863 0.19144369 0.07985252] [0.81291411 0.28821875 0.85654043] [0.93948214 0.99215198 0.6859316 ] [0.31900223 0.22845373 0.14785627] [0.2220305 0.09464376 0.86789179] [0.71572353 0.14291176 0.57723071] [0.64957547 0.12842072 0.68085578]] spacegroup = 14 cell = [[12.5091, 0, 0], [0, 10.6049, 0], [-12.742976700604, 0, 9.377778825386]] ========================================= Step Time Energy fmax BFGS: 0 16:36:04 -37.690629 4.108268 BFGS: 1 16:36:04 -43.421767 3.190001 BFGS: 2 16:36:04 -47.778011 2.367834 BFGS: 3 16:36:05 -50.910824 1.714858 BFGS: 4 16:36:05 -52.955402 1.167693 BFGS: 5 16:36:05 -54.140496 0.728609 BFGS: 6 16:36:06 -54.704228 0.432345 BFGS: 7 16:36:06 -54.896481 0.601156 BFGS: 8 16:36:06 -55.061397 0.786869 BFGS: 9 16:36:07 -55.334411 1.001602 BFGS: 10 16:36:07 -55.642063 1.185489 BFGS: 11 16:36:07 -55.955135 1.287932 BFGS: 12 16:36:07 -56.270537 1.353026 BFGS: 13 16:36:07 -56.630176 1.385822 BFGS: 14 16:36:07 -56.945348 1.386430 BFGS: 15 16:36:07 -57.308986 1.319066 BFGS: 16 16:36:08 -57.646805 1.187022 BFGS: 17 16:36:08 -57.972702 1.053241 BFGS: 18 16:36:08 -58.268553 0.910250 BFGS: 19 16:36:08 -58.542228 0.851062 BFGS: 20 16:36:09 -58.814294 0.788856 BFGS: 21 16:36:09 -59.089984 0.618091 BFGS: 22 16:36:09 -59.484406 0.590275 BFGS: 23 16:36:10 -59.796704 0.549213 BFGS: 24 16:36:10 -60.006274 0.556840 BFGS: 25 16:36:10 -60.206868 0.748663 BFGS: 26 16:36:10 -60.407758 0.753989 BFGS: 27 16:36:11 -60.633034 0.740555 BFGS: 28 16:36:11 -60.875144 0.533091 BFGS: 29 16:36:11 -61.045353 0.543281 BFGS: 30 16:36:12 -61.207127 0.490655 BFGS: 31 16:36:12 -61.305282 0.565587 BFGS: 32 16:36:12 -61.417836 0.575238 BFGS: 33 16:36:13 -61.519276 0.580182 BFGS: 34 16:36:13 -61.611760 0.576655 BFGS: 35 16:36:13 -61.696461 0.561892 BFGS: 36 16:36:13 -61.773826 0.533592 BFGS: 37 16:36:13 -61.844547 0.490369 BFGS: 38 16:36:13 -61.909371 0.432727 BFGS: 39 16:36:13 -61.970203 0.364906 BFGS: 40 16:36:13 -62.029618 0.363155 BFGS: 41 16:36:14 -62.091156 0.414796 BFGS: 42 16:36:14 -62.140261 0.421774 BFGS: 43 16:36:14 -62.184181 0.414388 BFGS: 44 16:36:15 -62.252416 0.403909 BFGS: 45 16:36:15 -62.327624 0.396608 BFGS: 46 16:36:15 -62.398825 0.406740 BFGS: 47 16:36:15 -62.465730 0.392113 BFGS: 48 16:36:15 -62.523413 0.408587 BFGS: 49 16:36:15 -62.577051 0.404425 BFGS: 50 16:36:15 -62.614963 0.422502 BFGS: 51 16:36:15 -62.656089 0.453949 BFGS: 52 16:36:15 -62.695197 0.439147 BFGS: 53 16:36:15 -62.725714 0.473010 BFGS: 54 16:36:15 -62.755611 0.434681 BFGS: 55 16:36:15 -62.787171 0.455846 BFGS: 56 16:36:16 -62.816872 0.455746 BFGS: 57 16:36:16 -62.845589 0.450830 BFGS: 58 16:36:16 -62.873587 0.449053 BFGS: 59 16:36:16 -62.902335 0.446717 BFGS: 60 16:36:16 -62.931380 0.604872 BFGS: 61 16:36:16 -62.981112 0.478405 BFGS: 62 16:36:16 -63.023636 0.463128 BFGS: 63 16:36:17 -63.068824 0.442682 BFGS: 64 16:36:17 -63.116375 0.424395 BFGS: 65 16:36:17 -63.165948 0.414474 BFGS: 66 16:36:17 -63.217122 0.398376 BFGS: 67 16:36:18 -63.268403 0.368733 BFGS: 68 16:36:18 -63.308950 0.362597 BFGS: 69 16:36:18 -63.359182 0.334019 BFGS: 70 16:36:19 -63.407404 0.301288 BFGS: 71 16:36:19 -63.452061 0.302387 BFGS: 72 16:36:19 -63.499488 0.478785 BFGS: 73 16:36:19 -63.527084 0.351541 BFGS: 74 16:36:20 -63.565262 0.363158 BFGS: 75 16:36:20 -63.620581 0.404446 BFGS: 76 16:36:20 -63.704413 0.464436 BFGS: 77 16:36:21 -63.796969 0.661768 BFGS: 78 16:36:21 -63.887046 0.542291 BFGS: 79 16:36:21 -63.960249 0.792383 BFGS: 80 16:36:21 -64.048061 0.565039 BFGS: 81 16:36:21 -64.132119 0.663195 BFGS: 82 16:36:22 -64.228961 0.600971 BFGS: 83 16:36:22 -64.338891 0.649743 BFGS: 84 16:36:22 -64.445606 0.696535 BFGS: 85 16:36:22 -64.603009 0.720341 BFGS: 86 16:36:23 -64.756250 0.732829 BFGS: 87 16:36:23 -64.903639 0.729762 BFGS: 88 16:36:23 -65.049680 0.698976 BFGS: 89 16:36:23 -65.187310 0.647071 BFGS: 90 16:36:24 -65.311653 0.589345 BFGS: 91 16:36:24 -65.424703 0.532585 BFGS: 92 16:36:24 -65.529312 0.478292 BFGS: 93 16:36:25 -65.627549 0.488662 BFGS: 94 16:36:25 -65.704525 0.463372 BFGS: 95 16:36:25 -65.796299 0.450756 BFGS: 96 16:36:25 -65.885241 0.441298 BFGS: 97 16:36:25 -65.984755 0.434558 BFGS: 98 16:36:26 -66.100161 0.432302 BFGS: 99 16:36:26 -66.220994 0.435143 BFGS: 100 16:36:26 -66.344420 0.448859 BFGS: 101 16:36:26 -66.443080 0.464264 BFGS: 102 16:36:26 -66.529445 0.468457 BFGS: 103 16:36:26 -66.608694 0.492136 BFGS: 104 16:36:27 -66.681484 0.490768 BFGS: 105 16:36:27 -66.755536 0.487279 BFGS: 106 16:36:27 -66.813691 0.435115 BFGS: 107 16:36:27 -66.872222 0.426844 BFGS: 108 16:36:27 -66.930473 0.497389 BFGS: 109 16:36:27 -66.985191 0.476451 BFGS: 110 16:36:28 -67.035410 0.477594 BFGS: 111 16:36:28 -67.081689 0.460825 BFGS: 112 16:36:29 -67.112421 0.358505 BFGS: 113 16:36:29 -67.161562 0.344250 BFGS: 114 16:36:29 -67.210774 0.332324 BFGS: 115 16:36:30 -67.262402 0.348312 BFGS: 116 16:36:30 -67.315530 0.352009 BFGS: 117 16:36:31 -67.367593 0.356485 BFGS: 118 16:36:31 -67.416834 0.510816 BFGS: 119 16:36:31 -67.461544 0.372513 BFGS: 120 16:36:31 -67.505910 0.351398 BFGS: 121 16:36:32 -67.549173 0.347193 BFGS: 122 16:36:32 -67.590706 0.345927 BFGS: 123 16:36:32 -67.631743 0.342869 BFGS: 124 16:36:32 -67.672518 0.334953 BFGS: 125 16:36:32 -67.708434 0.317722 BFGS: 126 16:36:33 -67.742575 0.287205 BFGS: 127 16:36:33 -67.775942 0.246527 BFGS: 128 16:36:34 -67.800342 0.213209 BFGS: 129 16:36:34 -67.819840 0.201498 BFGS: 130 16:36:34 -67.862667 0.203275 BFGS: 131 16:36:35 -67.881637 0.266323 BFGS: 132 16:36:35 -67.918842 0.218702 BFGS: 133 16:36:36 -67.960886 0.230977 BFGS: 134 16:36:37 -67.994794 0.236049 BFGS: 135 16:36:37 -68.024624 0.255940 BFGS: 136 16:36:37 -68.053581 0.261979 BFGS: 137 16:36:38 -68.080464 0.265187 BFGS: 138 16:36:38 -68.104455 0.266982 BFGS: 139 16:36:38 -68.125573 0.267263 BFGS: 140 16:36:38 -68.143864 0.266242 BFGS: 141 16:36:39 -68.159973 0.263475 BFGS: 142 16:36:39 -68.174004 0.259086 BFGS: 143 16:36:39 -68.186412 0.252948 BFGS: 144 16:36:40 -68.197789 0.245009 BFGS: 145 16:36:40 -68.208908 0.235269 BFGS: 146 16:36:40 -68.220529 0.223874 BFGS: 147 16:36:41 -68.233433 0.211141 BFGS: 148 16:36:41 -68.248102 0.216429 BFGS: 149 16:36:41 -68.264492 0.231031 BFGS: 150 16:36:41 -68.282959 0.236523 BFGS: 151 16:36:42 -68.302873 0.231389 BFGS: 152 16:36:42 -68.322594 0.242014 BFGS: 153 16:36:42 -68.336971 0.230071 BFGS: 154 16:36:43 -68.351796 0.238501 BFGS: 155 16:36:43 -68.370835 0.200646 BFGS: 156 16:36:43 -68.384614 0.164460 BFGS: 157 16:36:43 -68.396867 0.163063 BFGS: 158 16:36:44 -68.409652 0.164606 BFGS: 159 16:36:44 -68.422107 0.165137 BFGS: 160 16:36:44 -68.433785 0.161060 BFGS: 161 16:36:45 -68.444830 0.162899 BFGS: 162 16:36:45 -68.455486 0.168859 BFGS: 163 16:36:45 -68.465803 0.174790 BFGS: 164 16:36:46 -68.475571 0.178491 BFGS: 165 16:36:46 -68.485051 0.181449 BFGS: 166 16:36:46 -68.493706 0.183690 BFGS: 167 16:36:47 -68.501583 0.182606 BFGS: 168 16:36:47 -68.509953 0.178529 BFGS: 169 16:36:47 -68.517559 0.172218 BFGS: 170 16:36:48 -68.525199 0.163616 BFGS: 171 16:36:48 -68.532302 0.156550 BFGS: 172 16:36:48 -68.540235 0.178759 BFGS: 173 16:36:48 -68.548509 0.147430 BFGS: 174 16:36:49 -68.557786 0.201994 BFGS: 175 16:36:49 -68.566929 0.286325 BFGS: 176 16:36:49 -68.572315 0.205330 BFGS: 177 16:36:49 -68.577610 0.185232 BFGS: 178 16:36:50 -68.583639 0.149511 BFGS: 179 16:36:50 -68.593134 0.131153 BFGS: 180 16:36:50 -68.605053 0.138992 BFGS: 181 16:36:50 -68.614286 0.134462 BFGS: 182 16:36:50 -68.622187 0.191355 BFGS: 183 16:36:50 -68.629714 0.209538 BFGS: 184 16:36:50 -68.641031 0.196698 BFGS: 185 16:36:51 -68.653203 0.114882 BFGS: 186 16:36:51 -68.664122 0.169024 BFGS: 187 16:36:51 -68.668434 0.108734 BFGS: 188 16:36:51 -68.670551 0.242160 BFGS: 189 16:36:51 -68.671902 0.084937 BFGS: 190 16:36:52 -68.673406 0.076981 BFGS: 191 16:36:52 -68.675928 0.099885 BFGS: 192 16:36:52 -68.677684 0.117878 BFGS: 193 16:36:52 -68.680797 0.138835 BFGS: 194 16:36:52 -68.683738 0.135962 BFGS: 195 16:36:53 -68.685987 0.098605 BFGS: 196 16:36:53 -68.686949 0.038522 BFGS: 197 16:36:53 -68.687327 0.047306 BFGS: 198 16:36:53 -68.687726 0.088648 BFGS: 199 16:36:53 -68.688483 0.101655 BFGS: 200 16:36:53 -68.689628 0.145168 BFGS: 201 16:36:53 -68.691105 0.075026 BFGS: 202 16:36:54 -68.692154 0.087048 BFGS: 203 16:36:54 -68.692559 0.027443 BFGS: 204 16:36:54 -68.692690 0.028927 BFGS: 205 16:36:54 -68.692884 0.029691 BFGS: 206 16:36:54 -68.693273 0.052091 BFGS: 207 16:36:54 -68.694023 0.098948 BFGS: 208 16:36:54 -68.695140 0.123807 BFGS: 209 16:36:55 -68.696263 0.096730 BFGS: 210 16:36:55 -68.696946 0.052145 BFGS: 211 16:36:55 -68.697396 0.029730 BFGS: 212 16:36:55 -68.697824 0.036365 BFGS: 213 16:36:55 -68.698245 0.065382 BFGS: 214 16:36:55 -68.698698 0.082171 BFGS: 215 16:36:55 -68.699315 0.084735 BFGS: 216 16:36:56 -68.700252 0.060401 BFGS: 217 16:36:56 -68.701437 0.025015 BFGS: 218 16:36:56 -68.702532 0.036914 BFGS: 219 16:36:56 -68.703196 0.031292 BFGS: 220 16:36:56 -68.703462 0.022450 BFGS: 221 16:36:56 -68.703708 0.022345 BFGS: 222 16:36:56 -68.704071 0.025647 BFGS: 223 16:36:57 -68.704515 0.030044 BFGS: 224 16:36:57 -68.705003 0.031027 BFGS: 225 16:36:57 -68.705472 0.027461 BFGS: 226 16:36:57 -68.705898 0.045571 BFGS: 227 16:36:57 -68.706314 0.052718 BFGS: 228 16:36:57 -68.706727 0.043748 BFGS: 229 16:36:57 -68.707046 0.027307 BFGS: 230 16:36:57 -68.707282 0.025943 BFGS: 231 16:36:57 -68.707517 0.034026 BFGS: 232 16:36:58 -68.707848 0.043522 BFGS: 233 16:36:58 -68.708421 0.059195 BFGS: 234 16:36:58 -68.709339 0.066046 BFGS: 235 16:36:58 -68.710419 0.041105 BFGS: 236 16:36:58 -68.711085 0.030401 BFGS: 237 16:36:58 -68.711210 0.025989 BFGS: 238 16:36:58 -68.711294 0.029928 BFGS: 239 16:36:58 -68.711405 0.030460 BFGS: 240 16:36:59 -68.711690 0.034031 BFGS: 241 16:36:59 -68.711967 0.024530 BFGS: 242 16:36:59 -68.712177 0.030608 BFGS: 243 16:36:59 -68.712257 0.020784 BFGS: 244 16:36:59 -68.712301 0.015072 BFGS: 245 16:36:59 -68.712360 0.013680 BFGS: 246 16:36:59 -68.712502 0.011531 BFGS: 247 16:37:00 -68.712664 0.012767 BFGS: 248 16:37:00 -68.712819 0.012112 BFGS: 249 16:37:00 -68.712882 0.008810 BFGS: 250 16:37:00 -68.712897 0.006215 BFGS: 251 16:37:00 -68.712903 0.005862 BFGS: 252 16:37:00 -68.712912 0.005600 BFGS: 253 16:37:01 -68.712931 0.011222 BFGS: 254 16:37:01 -68.712968 0.018547 BFGS: 255 16:37:01 -68.713018 0.020766 BFGS: 256 16:37:01 -68.713054 0.012897 BFGS: 257 16:37:02 -68.713066 0.003351 BFGS: 258 16:37:02 -68.713068 0.003295 BFGS: 259 16:37:02 -68.713070 0.004923 BFGS: 260 16:37:02 -68.713073 0.008452 BFGS: 261 16:37:02 -68.713081 0.013207 BFGS: 262 16:37:03 -68.713096 0.018639 BFGS: 263 16:37:03 -68.713120 0.020388 BFGS: 264 16:37:03 -68.713140 0.013974 BFGS: 265 16:37:04 -68.713148 0.004581 BFGS: 266 16:37:04 -68.713149 0.001599 BFGS: 267 16:37:04 -68.713150 0.001427 BFGS: 268 16:37:04 -68.713152 0.003401 BFGS: 269 16:37:05 -68.713155 0.005757 BFGS: 270 16:37:05 -68.713160 0.007308 BFGS: 271 16:37:05 -68.713165 0.005790 BFGS: 272 16:37:05 -68.713168 0.002303 BFGS: 273 16:37:05 -68.713168 0.000515 BFGS: 274 16:37:06 -68.713168 0.000333 BFGS: 275 16:37:06 -68.713168 0.000307 BFGS: 276 16:37:06 -68.713168 0.000287 BFGS: 277 16:37:07 -68.713168 0.000258 BFGS: 278 16:37:07 -68.713169 0.000210 BFGS: 279 16:37:07 -68.713169 0.000161 BFGS: 280 16:37:07 -68.713169 0.000077 BFGS: 281 16:37:08 -68.713169 0.000082 BFGS: 282 16:37:08 -68.713169 0.000081 BFGS: 283 16:37:08 -68.713169 0.000080 BFGS: 284 16:37:08 -68.713169 0.000076 BFGS: 285 16:37:09 -68.713169 0.000069 BFGS: 286 16:37:09 -68.713169 0.000094 BFGS: 287 16:37:10 -68.713169 0.000108 BFGS: 288 16:37:10 -68.713169 0.000078 BFGS: 289 16:37:10 -68.713169 0.000028 BFGS: 290 16:37:11 -68.713169 0.000003 BFGS: 291 16:37:11 -68.713169 0.000000 BFGS: 292 16:37:11 -68.713169 0.000000 BFGS: 293 16:37:11 -68.713169 0.000000 BFGS: 294 16:37:12 -68.713169 0.000000 BFGS: 295 16:37:12 -68.713169 0.000000 Minimization converged after 295 steps. Maximum force component: 4.289516743691744e-09 eV/Angstrom Maximum stress component: 3.4868317767815265e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[4.29872747e-01 4.10058462e-05 1.72831495e-01] [5.70127253e-01 5.00041006e-01 3.27168505e-01] [5.70127253e-01 9.99958994e-01 8.27168505e-01] [4.29872747e-01 4.99958994e-01 6.72831495e-01] [9.68779390e-01 1.23700476e-01 5.01870277e-02] [3.12206103e-02 6.23700476e-01 4.49812972e-01] [3.12206103e-02 8.76299524e-01 9.49812972e-01] [9.68779390e-01 3.76299524e-01 5.50187028e-01] [8.57847998e-01 3.69332778e-01 8.75729850e-01] [1.42152002e-01 8.69332778e-01 6.24270150e-01] [1.42152002e-01 6.30667222e-01 1.24270150e-01] [8.57847998e-01 1.30667222e-01 3.75729850e-01] [1.81117063e-02 8.56178891e-01 7.43525149e-01] [9.81888294e-01 3.56178891e-01 7.56474851e-01] [9.81888294e-01 1.43821109e-01 2.56474851e-01] [1.81117063e-02 6.43821109e-01 2.43525149e-01] [3.72855761e-01 2.48736179e-01 2.83165828e-01] [6.27144239e-01 7.48736179e-01 2.16834172e-01] [6.27144239e-01 7.51263821e-01 7.16834172e-01] [3.72855761e-01 2.51263821e-01 7.83165828e-01] [3.24783655e-01 1.07413114e-01 9.30021166e-01] [6.75216345e-01 6.07413114e-01 5.69978834e-01] [6.75216345e-01 8.92586886e-01 6.99788341e-02] [3.24783655e-01 3.92586886e-01 4.30021166e-01] [7.24345551e-01 9.83069856e-02 5.62828890e-01] [2.75654449e-01 5.98306986e-01 9.37171110e-01] [2.75654449e-01 9.01693014e-01 4.37171110e-01] [7.24345551e-01 4.01693014e-01 6.28288903e-02] [5.61935226e-01 1.51100788e-01 6.38351096e-01] [4.38064774e-01 6.51100788e-01 8.61648904e-01] [4.38064774e-01 8.48899212e-01 3.61648904e-01] [5.61935226e-01 3.48899212e-01 1.38351096e-01]] cellpar = Cell([[11.200005565625133, 8.995610765257156e-18, -0.3305685216417711], [1.1329338384919354e-17, 8.773089765803837, -1.13668842418802e-16], [-11.70745539218069, -1.043819601216527e-16, 9.702140834811111]]) forces = [[ 1.20723817e-09 9.52488848e-10 -8.45655433e-10] [-1.20723817e-09 9.52488848e-10 8.45655433e-10] [-1.20723817e-09 -9.52488848e-10 8.45655433e-10] [ 1.20723817e-09 -9.52488848e-10 -8.45655433e-10] [-1.14143161e-09 5.26008820e-10 1.03435219e-09] [ 1.14143161e-09 5.26008820e-10 -1.03435219e-09] [ 1.14143161e-09 -5.26008820e-10 -1.03435219e-09] [-1.14143161e-09 -5.26008820e-10 1.03435219e-09] [-8.04864207e-10 1.25204393e-09 -2.17650744e-09] [ 8.04864207e-10 1.25204393e-09 2.17650744e-09] [ 8.04864207e-10 -1.25204393e-09 2.17650744e-09] [-8.04864207e-10 -1.25204393e-09 -2.17650744e-09] [-4.28951674e-09 1.30561932e-09 1.29883007e-09] [ 4.28951674e-09 1.30561932e-09 -1.29883007e-09] [ 4.28951674e-09 -1.30561932e-09 -1.29883007e-09] [-4.28951674e-09 -1.30561932e-09 1.29883007e-09] [ 3.34404451e-10 2.22991524e-09 -1.41729959e-09] [-3.34404451e-10 2.22991524e-09 1.41729959e-09] [-3.34404451e-10 -2.22991524e-09 1.41729959e-09] [ 3.34404451e-10 -2.22991524e-09 -1.41729959e-09] [ 8.96739609e-10 -1.16250421e-11 3.14013752e-10] [-8.96739609e-10 -1.16250421e-11 -3.14013752e-10] [-8.96739609e-10 1.16250421e-11 -3.14013752e-10] [ 8.96739609e-10 1.16250421e-11 3.14013752e-10] [-1.03340353e-09 7.17486480e-10 9.60258082e-10] [ 1.03340353e-09 7.17486480e-10 -9.60258082e-10] [ 1.03340353e-09 -7.17486480e-10 -9.60258082e-10] [-1.03340353e-09 -7.17486480e-10 9.60258082e-10] [ 2.26157621e-09 -5.27270111e-10 -1.88668359e-09] [-2.26157621e-09 -5.27270111e-10 1.88668359e-09] [-2.26157621e-09 5.27270111e-10 1.88668359e-09] [ 2.26157621e-09 5.27270111e-10 -1.88668359e-09]] stress = [ 2.94969271e-11 -2.42988000e-11 -5.19397800e-12 -5.36208892e-27 -3.48683178e-11 -6.41304473e-29] energy per atom = -2.147286522306657 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.63847071 0.54844893 0.29622148] [0.55159558 0.37973276 0.37539842] [0.69637319 0.35691099 0.51255835] [0.79184407 0.03309186 0.69442095] [0.09109822 0.30385836 0.4710787 ] [0.11399494 0.30007562 0.315956 ] [0.03337717 0.49385843 0.25594572] [0.87344982 0.29614913 0.99290294]] spacegroup = 14 cell = [[9.3092, 0, 0], [0, 10.7819, 0], [-1.5388357485171, 0, 14.953026735049]] ========================================= Step Time Energy fmax BFGS: 0 16:37:17 -37.565400 4.119347 BFGS: 1 16:37:17 -43.371105 3.180920 BFGS: 2 16:37:17 -47.829808 2.385624 BFGS: 3 16:37:17 -51.015677 1.703582 BFGS: 4 16:37:18 -53.100205 1.154428 BFGS: 5 16:37:18 -54.287935 0.750420 BFGS: 6 16:37:18 -54.842641 0.520041 BFGS: 7 16:37:18 -55.034628 0.499548 BFGS: 8 16:37:18 -55.203853 0.626724 BFGS: 9 16:37:18 -55.249545 0.753716 BFGS: 10 16:37:19 -55.430385 0.652833 BFGS: 11 16:37:19 -55.889070 0.431325 BFGS: 12 16:37:19 -56.162802 0.515474 BFGS: 13 16:37:19 -56.361748 0.640771 BFGS: 14 16:37:20 -56.424394 0.676582 BFGS: 15 16:37:20 -56.563416 0.615199 BFGS: 16 16:37:20 -56.905268 0.627072 BFGS: 17 16:37:20 -57.196260 0.635018 BFGS: 18 16:37:21 -57.468090 0.623141 BFGS: 19 16:37:21 -57.724362 0.593344 BFGS: 20 16:37:21 -57.961682 0.548055 BFGS: 21 16:37:21 -58.174562 0.527537 BFGS: 22 16:37:22 -58.299855 0.695616 BFGS: 23 16:37:22 -58.462526 0.646810 BFGS: 24 16:37:22 -58.608220 0.533215 BFGS: 25 16:37:22 -58.711302 0.624646 BFGS: 26 16:37:23 -58.873454 0.568276 BFGS: 27 16:37:23 -59.005139 0.707651 BFGS: 28 16:37:23 -59.124748 0.734597 BFGS: 29 16:37:24 -59.275413 0.683160 BFGS: 30 16:37:24 -59.393856 0.677600 BFGS: 31 16:37:24 -59.505664 0.438406 BFGS: 32 16:37:25 -59.575248 0.439207 BFGS: 33 16:37:25 -59.679176 0.458774 BFGS: 34 16:37:25 -59.780566 0.474629 BFGS: 35 16:37:25 -59.881376 0.546326 BFGS: 36 16:37:25 -59.969526 0.488464 BFGS: 37 16:37:25 -60.090206 0.470914 BFGS: 38 16:37:25 -60.201553 0.549329 BFGS: 39 16:37:25 -60.308358 0.626394 BFGS: 40 16:37:26 -60.413415 0.696988 BFGS: 41 16:37:26 -60.518106 0.768183 BFGS: 42 16:37:26 -60.590198 0.809304 BFGS: 43 16:37:26 -60.785325 1.006072 BFGS: 44 16:37:26 -60.909732 0.928321 BFGS: 45 16:37:26 -61.027497 0.886715 BFGS: 46 16:37:26 -61.141678 0.849666 BFGS: 47 16:37:26 -61.255782 0.798155 BFGS: 48 16:37:26 -61.370667 0.736305 BFGS: 49 16:37:26 -61.482175 0.464446 BFGS: 50 16:37:26 -61.594958 0.563689 BFGS: 51 16:37:26 -61.698534 0.556764 BFGS: 52 16:37:27 -61.806703 0.595627 BFGS: 53 16:37:27 -61.917652 0.621514 BFGS: 54 16:37:27 -62.010351 0.514532 BFGS: 55 16:37:27 -62.128843 0.524204 BFGS: 56 16:37:27 -62.243708 0.510035 BFGS: 57 16:37:27 -62.378796 0.403364 BFGS: 58 16:37:27 -62.513468 0.445356 BFGS: 59 16:37:27 -62.581170 0.461002 BFGS: 60 16:37:27 -62.654512 0.398224 BFGS: 61 16:37:27 -62.710284 0.290629 BFGS: 62 16:37:27 -62.743261 0.292013 BFGS: 63 16:37:27 -62.794544 0.314665 BFGS: 64 16:37:28 -62.839263 0.372652 BFGS: 65 16:37:28 -62.860741 0.252155 BFGS: 66 16:37:28 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1.396971 BFGS: 425 16:38:49 -67.692452 1.439817 BFGS: 426 16:38:49 -67.716060 1.506376 BFGS: 427 16:38:50 -67.739963 1.531089 BFGS: 428 16:38:50 -67.766290 1.630085 BFGS: 429 16:38:50 -67.788335 1.690462 BFGS: 430 16:38:50 -67.810595 1.592493 BFGS: 431 16:38:50 -67.835091 1.605758 BFGS: 432 16:38:50 -67.861204 1.619035 BFGS: 433 16:38:50 -67.888966 1.633884 BFGS: 434 16:38:50 -67.918400 1.650126 BFGS: 435 16:38:50 -67.949459 1.664346 BFGS: 436 16:38:50 -67.981889 1.686352 BFGS: 437 16:38:51 -68.016882 1.695740 BFGS: 438 16:38:51 -68.052964 1.704216 BFGS: 439 16:38:51 -68.091158 1.722462 BFGS: 440 16:38:51 -68.130671 1.716198 BFGS: 441 16:38:51 -68.171527 1.660514 BFGS: 442 16:38:51 -68.217203 1.638297 BFGS: 443 16:38:51 -68.266146 1.621567 BFGS: 444 16:38:51 -68.319869 1.585031 BFGS: 445 16:38:51 -68.373313 1.524712 BFGS: 446 16:38:51 -68.450220 1.467699 BFGS: 447 16:38:51 -68.513394 1.336348 BFGS: 448 16:38:51 -68.574844 1.241665 BFGS: 449 16:38:51 -68.635229 1.141703 BFGS: 450 16:38:51 -68.694474 1.151262 BFGS: 451 16:38:52 -68.758361 1.090925 BFGS: 452 16:38:52 -68.818111 1.054140 BFGS: 453 16:38:52 -68.881122 1.030964 BFGS: 454 16:38:52 -68.946920 1.010065 BFGS: 455 16:38:52 -69.011194 1.000822 BFGS: 456 16:38:52 -69.077529 0.994841 BFGS: 457 16:38:52 -69.142868 0.983209 BFGS: 458 16:38:52 -69.212461 0.978080 BFGS: 459 16:38:52 -69.278734 0.963586 BFGS: 460 16:38:52 -69.347769 0.952373 BFGS: 461 16:38:52 -69.416235 0.938042 BFGS: 462 16:38:52 -69.485193 0.915752 BFGS: 463 16:38:53 -69.553788 0.923723 BFGS: 464 16:38:53 -69.613738 0.886247 BFGS: 465 16:38:53 -69.680153 0.850956 BFGS: 466 16:38:53 -69.748359 0.810244 BFGS: 467 16:38:53 -69.809801 0.767050 BFGS: 468 16:38:53 -69.863300 0.723576 BFGS: 469 16:38:53 -69.910663 0.681298 BFGS: 470 16:38:54 -69.954102 0.640990 BFGS: 471 16:38:54 -69.993280 0.744005 BFGS: 472 16:38:54 -70.038280 0.674435 BFGS: 473 16:38:54 -70.082944 0.683047 BFGS: 474 16:38:55 -70.130762 0.697579 BFGS: 475 16:38:55 -70.181448 0.712552 BFGS: 476 16:38:55 -70.233620 0.727843 BFGS: 477 16:38:55 -70.287175 0.742886 BFGS: 478 16:38:56 -70.341701 0.757268 BFGS: 479 16:38:56 -70.397465 0.769344 BFGS: 480 16:38:56 -70.456875 0.782241 BFGS: 481 16:38:56 -70.516889 0.792394 BFGS: 482 16:38:57 -70.578057 0.800134 BFGS: 483 16:38:57 -70.640374 0.805661 BFGS: 484 16:38:57 -70.702938 0.713451 BFGS: 485 16:38:57 -70.768906 0.729968 BFGS: 486 16:38:58 -70.826504 0.748551 BFGS: 487 16:38:58 -70.896626 0.766093 BFGS: 488 16:38:58 -70.965825 0.784887 BFGS: 489 16:38:58 -71.036870 0.800446 BFGS: 490 16:38:58 -71.109456 0.811994 BFGS: 491 16:38:59 -71.187097 0.820203 BFGS: 492 16:38:59 -71.267124 0.825313 BFGS: 493 16:38:59 -71.350638 0.827417 BFGS: 494 16:38:59 -71.438081 0.826650 BFGS: 495 16:38:59 -71.531865 0.822706 BFGS: 496 16:39:00 -71.635122 0.818505 BFGS: 497 16:39:00 -71.737162 0.754305 BFGS: 498 16:39:00 -71.839760 0.989093 BFGS: 499 16:39:00 -71.911108 0.981277 BFGS: 500 16:39:01 -71.990979 0.972807 BFGS: 501 16:39:01 -72.073382 0.960537 BFGS: 502 16:39:01 -72.156672 0.945813 BFGS: 503 16:39:01 -72.239538 0.929693 BFGS: 504 16:39:02 -72.321917 0.909767 BFGS: 505 16:39:02 -72.401376 0.888075 BFGS: 506 16:39:02 -72.477994 0.865078 BFGS: 507 16:39:02 -72.550555 0.842090 BFGS: 508 16:39:03 -72.610023 0.859142 BFGS: 509 16:39:03 -72.673348 0.858199 BFGS: 510 16:39:03 -72.728011 0.846098 BFGS: 511 16:39:03 -72.773713 0.794538 BFGS: 512 16:39:03 -72.820498 0.684847 BFGS: 513 16:39:04 -72.875252 0.641778 BFGS: 514 16:39:04 -72.926540 0.614111 BFGS: 515 16:39:04 -72.980685 0.610734 BFGS: 516 16:39:04 -73.012456 0.743671 BFGS: 517 16:39:04 -73.041613 0.729399 BFGS: 518 16:39:05 -73.075956 0.609183 BFGS: 519 16:39:05 -73.112069 0.562671 BFGS: 520 16:39:05 -73.142890 0.524861 BFGS: 521 16:39:05 -73.170478 0.472889 BFGS: 522 16:39:06 -73.194485 0.485696 BFGS: 523 16:39:06 -73.214061 0.529626 BFGS: 524 16:39:06 -73.226261 0.519663 BFGS: 525 16:39:07 -73.244510 0.520235 BFGS: 526 16:39:07 -73.265776 0.511091 BFGS: 527 16:39:07 -73.285261 0.509136 BFGS: 528 16:39:07 -73.299425 0.511015 BFGS: 529 16:39:08 -73.312679 0.513286 BFGS: 530 16:39:08 -73.325220 0.522243 BFGS: 531 16:39:08 -73.335851 0.531101 BFGS: 532 16:39:09 -73.344422 0.531519 BFGS: 533 16:39:09 -73.348529 0.529601 BFGS: 534 16:39:09 -73.357924 0.513053 BFGS: 535 16:39:10 -73.368649 0.601808 BFGS: 536 16:39:10 -73.373585 0.479215 BFGS: 537 16:39:10 -73.378622 0.476813 BFGS: 538 16:39:11 -73.388455 0.458765 BFGS: 539 16:39:11 -73.385410 0.561909 BFGS: 540 16:39:12 -73.393889 0.437482 BFGS: 541 16:39:12 -73.397662 0.432117 BFGS: 542 16:39:12 -73.387311 0.523100 BFGS: 543 16:39:13 -73.409416 0.539603 BFGS: 544 16:39:13 -73.413608 0.408262 BFGS: 545 16:39:13 -73.426699 0.395362 BFGS: 546 16:39:14 -73.407016 0.487883 BFGS: 547 16:39:14 -73.430150 0.494501 BFGS: 548 16:39:14 -73.345996 0.504578 BFGS: 549 16:39:15 -73.417178 0.426806 BFGS: 550 16:39:15 -73.397764 0.497806 BFGS: 551 16:39:15 -73.440638 0.210397 BFGS: 552 16:39:16 -73.442361 0.202208 BFGS: 553 16:39:16 -73.442063 0.538773 BFGS: 554 16:39:16 -73.446811 0.208580 BFGS: 555 16:39:16 -73.447901 0.388815 BFGS: 556 16:39:16 -73.450836 0.183083 BFGS: 557 16:39:17 -73.454102 0.171495 BFGS: 558 16:39:17 -73.456806 0.164274 BFGS: 559 16:39:17 -73.458573 0.167911 BFGS: 560 16:39:17 -73.462124 0.160044 BFGS: 561 16:39:17 -73.464423 0.212409 BFGS: 562 16:39:17 -73.453137 0.433340 BFGS: 563 16:39:18 -73.467729 0.261573 BFGS: 564 16:39:18 -73.466096 0.445766 BFGS: 565 16:39:18 -73.468897 0.138524 BFGS: 566 16:39:18 -73.470492 0.279368 BFGS: 567 16:39:18 -73.471170 0.112569 BFGS: 568 16:39:18 -73.472520 0.109518 BFGS: 569 16:39:19 -73.473152 0.359297 BFGS: 570 16:39:19 -73.474082 0.102516 BFGS: 571 16:39:20 -73.474571 0.186450 BFGS: 572 16:39:20 -73.469514 0.468492 BFGS: 573 16:39:20 -73.473510 0.529951 BFGS: 574 16:39:20 -73.459423 0.197778 BFGS: 575 16:39:21 -73.471726 0.276537 BFGS: 576 16:39:21 -73.462915 0.476475 BFGS: 577 16:39:21 -73.475018 0.123338 BFGS: 578 16:39:21 -73.474900 0.356016 BFGS: 579 16:39:22 -73.475194 0.093348 BFGS: 580 16:39:22 -73.475497 0.091324 BFGS: 581 16:39:22 -73.475202 0.249841 BFGS: 582 16:39:23 -73.475718 0.084156 BFGS: 583 16:39:23 -73.475489 0.261652 BFGS: 584 16:39:23 -73.448759 0.450556 BFGS: 585 16:39:24 -73.474780 0.277198 BFGS: 586 16:39:24 -73.473849 0.464563 BFGS: 587 16:39:24 -73.475684 0.197233 BFGS: 588 16:39:25 -73.475844 0.186610 BFGS: 589 16:39:25 -73.475575 0.154543 BFGS: 590 16:39:25 -73.475967 0.095249 BFGS: 591 16:39:26 -73.476025 0.095110 BFGS: 592 16:39:26 -73.476302 0.126562 BFGS: 593 16:39:26 -73.476404 0.102908 BFGS: 594 16:39:26 -73.476418 0.092325 BFGS: 595 16:39:26 -73.476514 0.207103 BFGS: 596 16:39:26 -73.477016 0.082755 BFGS: 597 16:39:26 -73.477251 0.117344 BFGS: 598 16:39:26 -73.477136 0.140969 BFGS: 599 16:39:26 -73.477267 0.096791 BFGS: 600 16:39:27 -73.477329 0.090341 BFGS: 601 16:39:27 -73.477377 0.073112 BFGS: 602 16:39:27 -73.477479 0.290293 BFGS: 603 16:39:27 -73.473039 0.556198 BFGS: 604 16:39:28 -73.477594 0.166786 BFGS: 605 16:39:28 -73.477665 0.096394 BFGS: 606 16:39:28 -73.477752 0.046418 BFGS: 607 16:39:28 -73.477856 0.059923 BFGS: 608 16:39:28 -73.477818 0.111110 BFGS: 609 16:39:28 -73.477923 0.178079 BFGS: 610 16:39:29 -73.477998 0.179823 BFGS: 611 16:39:29 -73.478116 0.110610 BFGS: 612 16:39:29 -73.478146 0.068099 BFGS: 613 16:39:30 -73.477989 0.271393 BFGS: 614 16:39:30 -73.439553 0.458555 BFGS: 615 16:39:30 -73.477876 0.281211 BFGS: 616 16:39:30 -73.477937 0.243812 BFGS: 617 16:39:31 -73.478233 0.085622 BFGS: 618 16:39:31 -73.478248 0.052458 BFGS: 619 16:39:31 -73.478256 0.044077 BFGS: 620 16:39:32 -73.478264 0.043739 BFGS: 621 16:39:32 -73.478279 0.042066 BFGS: 622 16:39:32 -73.478297 0.043333 BFGS: 623 16:39:33 -73.478143 0.250645 BFGS: 624 16:39:33 -73.478163 0.121703 BFGS: 625 16:39:33 -73.478285 0.117816 BFGS: 626 16:39:34 -73.478332 0.111327 BFGS: 627 16:39:34 -73.478381 0.066367 BFGS: 628 16:39:34 -73.478395 0.043566 BFGS: 629 16:39:34 -73.478535 0.044005 BFGS: 630 16:39:35 -73.478547 0.044969 BFGS: 631 16:39:35 -73.478559 0.044468 BFGS: 632 16:39:35 -73.478578 0.048212 BFGS: 633 16:39:36 -73.478469 0.054292 BFGS: 634 16:39:36 -73.478467 0.111397 BFGS: 635 16:39:36 -73.478516 0.056944 BFGS: 636 16:39:37 -73.478538 0.042657 BFGS: 637 16:39:37 -73.478568 0.042713 BFGS: 638 16:39:38 -73.478579 0.042275 BFGS: 639 16:39:38 -73.478588 0.041589 BFGS: 640 16:39:38 -73.478595 0.040819 BFGS: 641 16:39:39 -73.478602 0.039904 BFGS: 642 16:39:39 -73.478610 0.039131 BFGS: 643 16:39:39 -73.478617 0.038672 BFGS: 644 16:39:40 -73.478624 0.038534 BFGS: 645 16:39:40 -73.478634 0.038713 BFGS: 646 16:39:40 -73.478645 0.039152 BFGS: 647 16:39:41 -73.478654 0.039642 BFGS: 648 16:39:41 -73.478661 0.039955 BFGS: 649 16:39:41 -73.478663 0.039938 BFGS: 650 16:39:41 -73.478665 0.039833 BFGS: 651 16:39:42 -73.478666 0.039725 BFGS: 652 16:39:42 -73.478668 0.039599 BFGS: 653 16:39:42 -73.478673 0.039449 BFGS: 654 16:39:43 -73.478685 0.039271 BFGS: 655 16:39:43 -73.478711 0.039098 BFGS: 656 16:39:43 -73.478884 0.037701 BFGS: 657 16:39:44 -73.479085 0.038815 BFGS: 658 16:39:44 -73.479131 0.039203 BFGS: 659 16:39:45 -73.479166 0.039175 BFGS: 660 16:39:45 -73.479170 0.038919 BFGS: 661 16:39:45 -73.479180 0.038115 BFGS: 662 16:39:46 -73.479190 0.037518 BFGS: 663 16:39:46 -73.479213 0.036410 BFGS: 664 16:39:46 -73.479250 0.035160 BFGS: 665 16:39:47 -73.479187 0.040686 BFGS: 666 16:39:47 -73.479243 0.077203 BFGS: 667 16:39:47 -73.479270 0.074125 BFGS: 668 16:39:48 -73.479282 0.075684 BFGS: 669 16:39:48 -73.479284 0.075442 BFGS: 670 16:39:48 -73.479302 0.059302 BFGS: 671 16:39:49 -73.479329 0.043794 BFGS: 672 16:39:49 -73.479373 0.032905 BFGS: 673 16:39:50 -73.479430 0.036370 BFGS: 674 16:39:50 -73.479352 0.047823 BFGS: 675 16:39:50 -73.479366 0.051937 BFGS: 676 16:39:51 -73.479370 0.046590 BFGS: 677 16:39:51 -73.479372 0.047968 BFGS: 678 16:39:51 -73.479372 0.050387 BFGS: 679 16:39:52 -73.479373 0.053807 BFGS: 680 16:39:52 -73.479373 0.055679 BFGS: 681 16:39:53 -73.479373 0.058856 BFGS: 682 16:39:53 -73.479373 0.059156 BFGS: 683 16:39:53 -73.479373 0.060448 BFGS: 684 16:39:54 -73.479373 0.061167 BFGS: 685 16:39:54 -73.479374 0.062039 BFGS: 686 16:39:54 -73.479376 0.062798 BFGS: 687 16:39:55 -73.479380 0.063314 BFGS: 688 16:39:55 -73.479392 0.064964 BFGS: 689 16:39:56 -73.479419 0.067505 BFGS: 690 16:39:56 -73.479475 0.065714 BFGS: 691 16:39:56 -73.479577 0.050047 BFGS: 692 16:39:57 -73.479665 0.023436 BFGS: 693 16:39:57 -73.479829 0.021646 BFGS: 694 16:39:57 -73.479837 0.022622 BFGS: 695 16:39:58 -73.479840 0.022315 BFGS: 696 16:39:58 -73.479841 0.022253 BFGS: 697 16:39:59 -73.479841 0.021985 BFGS: 698 16:39:59 -73.479842 0.021750 BFGS: 699 16:39:59 -73.479845 0.021153 BFGS: 700 16:40:00 -73.479852 0.020134 BFGS: 701 16:40:00 -73.479868 0.025834 BFGS: 702 16:40:01 -73.479906 0.034476 BFGS: 703 16:40:01 -73.480111 0.040802 BFGS: 704 16:40:01 -73.480228 0.043696 BFGS: 705 16:40:01 -73.480296 0.025156 BFGS: 706 16:40:02 -73.480342 0.001338 BFGS: 707 16:40:02 -73.480342 0.000657 BFGS: 708 16:40:02 -73.480342 0.000329 BFGS: 709 16:40:03 -73.480342 0.000334 BFGS: 710 16:40:03 -73.480342 0.000366 BFGS: 711 16:40:03 -73.480342 0.000448 BFGS: 712 16:40:04 -73.480342 0.000907 BFGS: 713 16:40:04 -73.480342 0.001274 BFGS: 714 16:40:04 -73.480342 0.001287 BFGS: 715 16:40:04 -73.480342 0.000722 BFGS: 716 16:40:05 -73.480342 0.000165 BFGS: 717 16:40:05 -73.480342 0.000023 BFGS: 718 16:40:05 -73.480342 0.000006 BFGS: 719 16:40:06 -73.480342 0.000002 BFGS: 720 16:40:06 -73.480342 0.000000 BFGS: 721 16:40:07 -73.480342 0.000000 BFGS: 722 16:40:07 -73.480342 0.000000 BFGS: 723 16:40:07 -73.480342 0.000000 Minimization converged after 723 steps. Maximum force component: 5.739606039323122e-09 eV/Angstrom Maximum stress component: 3.216661229506828e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.58403302 0.58071219 0.20653689] [0.41596698 0.08071219 0.29346311] [0.41596698 0.41928781 0.79346311] [0.58403302 0.91928781 0.70653689] [0.41596698 0.41928781 0.29346311] [0.58403302 0.91928781 0.20653689] [0.58403302 0.58071219 0.70653689] [0.41596698 0.08071219 0.79346311] [0.74885123 0.41885765 0.62405015] [0.25114877 0.91885765 0.87594985] [0.25114877 0.58114235 0.37594985] [0.74885123 0.08114235 0.12405015] [0.74885123 0.08114235 0.62405015] [0.25114877 0.58114235 0.87594985] [0.25114877 0.91885765 0.37594985] [0.74885123 0.41885765 0.12405015] [0.0844343 0.41679301 0.45776383] [0.9155657 0.91679301 0.04223617] [0.9155657 0.58320699 0.54223617] [0.0844343 0.08320699 0.95776383] [0.24553924 0.25 0.36729747] [0.75446076 0.75 0.13270253] [0.75446076 0.75 0.63270253] [0.24553924 0.25 0.86729747] [0.9155657 0.58320699 0.04223617] [0.0844343 0.08320699 0.45776383] [0.0844343 0.41679301 0.95776383] [0.9155657 0.91679301 0.54223617] [0.91972408 0.25 0.04780053] [0.08027592 0.75 0.45219947] [0.08027592 0.75 0.95219947] [0.91972408 0.25 0.54780053]] cellpar = Cell([[8.658285107494546, -5.875224859972562e-17, -1.8446927853511066], [-6.030305945050186e-17, 12.549530538193965, -1.073196640372504e-16], [-4.010052900132321, -1.3872630890615616e-16, 9.455621269545196]]) forces = [[-8.58723455e-10 1.04830674e-09 7.54974608e-10] [ 8.58723455e-10 1.04830674e-09 -7.54974608e-10] [ 8.58723455e-10 -1.04830674e-09 -7.54974608e-10] [-8.58723455e-10 -1.04830674e-09 7.54974608e-10] [-5.78170427e-11 -1.95450802e-09 -2.03527334e-09] [ 5.78170427e-11 -1.95450802e-09 2.03527334e-09] [ 5.78170427e-11 1.95450802e-09 2.03527334e-09] [-5.78170427e-11 1.95450802e-09 -2.03527334e-09] [-1.40284260e-10 -1.84783216e-09 -4.48736184e-10] [ 1.40284260e-10 -1.84783216e-09 4.48736184e-10] [ 1.40284260e-10 1.84783216e-09 4.48736184e-10] [-1.40284260e-10 1.84783216e-09 -4.48736184e-10] [-2.48874262e-10 3.05788623e-09 3.62769209e-10] [ 2.48874262e-10 3.05788623e-09 -3.62769209e-10] [ 2.48874262e-10 -3.05788623e-09 -3.62769209e-10] [-2.48874262e-10 -3.05788623e-09 3.62769209e-10] [-2.54694899e-09 -2.97714522e-09 9.90647458e-11] [ 2.54694899e-09 -2.97714522e-09 -9.90647458e-11] [ 2.54694899e-09 2.97714522e-09 -9.90647458e-11] [-2.54694899e-09 2.97714522e-09 9.90647458e-11] [ 5.57571544e-10 1.81825037e-10 2.65787135e-10] [-5.57571544e-10 1.81825037e-10 -2.65787135e-10] [-5.57571544e-10 -1.81825037e-10 -2.65787135e-10] [ 5.57571544e-10 -1.81825037e-10 2.65787135e-10] [ 2.37843525e-09 5.73960604e-09 -3.14118552e-09] [-2.37843525e-09 5.73960604e-09 3.14118552e-09] [-2.37843525e-09 -5.73960604e-09 3.14118552e-09] [ 2.37843525e-09 -5.73960604e-09 -3.14118552e-09] [ 1.96981404e-09 2.92249322e-09 -2.45812123e-09] [-1.96981404e-09 2.92249322e-09 2.45812123e-09] [-1.96981404e-09 -2.92249322e-09 2.45812123e-09] [ 1.96981404e-09 -2.92249322e-09 -2.45812123e-09]] stress = [-1.35339128e-11 -2.10651342e-12 -3.21666123e-11 1.29111378e-29 -1.15365746e-11 -2.19112903e-29] energy per atom = -2.2962606893748267 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.67985821 0.7417709 0.99066464] [0.84419428 0.60426485 0.98554965] [0.90928592 0.57966711 0.16253166] [0.7709666 0.44343643 0.24476327] [0.57858885 0.51555115 0.35882385] [0.3759809 0.51352237 0.26541688] [0.35201815 0.67746122 0.18638894] [0.45188427 0.66865851 0.00242384]] spacegroup = 14 cell = [[9.5117, 0, 0], [0, 12.9905, 0], [1.450102776765, 0, 12.281789948815]] ========================================= Step Time Energy fmax BFGS: 0 16:40:13 -37.891718 4.104441 BFGS: 1 16:40:13 -43.677752 3.204440 BFGS: 2 16:40:13 -48.098446 2.484585 BFGS: 3 16:40:14 -51.257179 1.890220 BFGS: 4 16:40:14 -53.395378 1.424901 BFGS: 5 16:40:14 -54.752643 1.084994 BFGS: 6 16:40:14 -55.567262 0.852644 BFGS: 7 16:40:15 -56.060916 0.691305 BFGS: 8 16:40:15 -56.409350 0.897928 BFGS: 9 16:40:15 -56.566930 0.949199 BFGS: 10 16:40:15 -56.711106 0.933593 BFGS: 11 16:40:15 -57.158976 0.824810 BFGS: 12 16:40:15 -57.540936 0.793582 BFGS: 13 16:40:15 -57.870283 0.648415 BFGS: 14 16:40:15 -58.081998 0.495245 BFGS: 15 16:40:15 -58.253392 0.610762 BFGS: 16 16:40:15 -58.395607 0.713907 BFGS: 17 16:40:15 -58.528718 0.694658 BFGS: 18 16:40:16 -58.724310 0.663723 BFGS: 19 16:40:16 -58.977319 0.678387 BFGS: 20 16:40:16 -59.176869 0.833963 BFGS: 21 16:40:16 -59.349574 0.755116 BFGS: 22 16:40:16 -59.449721 0.835647 BFGS: 23 16:40:16 -59.638604 0.869571 BFGS: 24 16:40:16 -59.771723 0.699121 BFGS: 25 16:40:16 -59.921663 0.490921 BFGS: 26 16:40:16 -60.034727 0.485602 BFGS: 27 16:40:16 -60.130730 0.475968 BFGS: 28 16:40:16 -60.215891 0.437979 BFGS: 29 16:40:16 -60.288590 0.508480 BFGS: 30 16:40:16 -60.333901 0.604683 BFGS: 31 16:40:16 -60.414022 0.622536 BFGS: 32 16:40:16 -60.510812 0.607158 BFGS: 33 16:40:17 -60.617812 0.644332 BFGS: 34 16:40:17 -60.716581 0.510577 BFGS: 35 16:40:17 -60.818292 0.460337 BFGS: 36 16:40:17 -60.913545 0.416033 BFGS: 37 16:40:17 -60.988215 0.374801 BFGS: 38 16:40:17 -61.062636 0.396704 BFGS: 39 16:40:17 -61.119420 0.708482 BFGS: 40 16:40:17 -61.170146 0.620676 BFGS: 41 16:40:17 -61.299458 0.317039 BFGS: 42 16:40:17 -61.387876 0.519293 BFGS: 43 16:40:18 -61.473423 0.455551 BFGS: 44 16:40:18 -61.545706 0.453668 BFGS: 45 16:40:18 -61.611748 0.423950 BFGS: 46 16:40:18 -61.649758 0.420790 BFGS: 47 16:40:18 -61.698501 0.460842 BFGS: 48 16:40:18 -61.742278 0.365494 BFGS: 49 16:40:18 -61.783472 0.540618 BFGS: 50 16:40:19 -61.822765 0.501776 BFGS: 51 16:40:19 -61.883637 0.270864 BFGS: 52 16:40:19 -61.932391 0.277381 BFGS: 53 16:40:20 -61.959791 0.267090 BFGS: 54 16:40:20 -61.981668 0.231835 BFGS: 55 16:40:20 -62.014328 0.214068 BFGS: 56 16:40:20 -62.053601 0.419301 BFGS: 57 16:40:21 -62.085674 0.226742 BFGS: 58 16:40:21 -62.101715 0.322194 BFGS: 59 16:40:21 -62.113499 0.166894 BFGS: 60 16:40:21 -62.122400 0.121929 BFGS: 61 16:40:22 -62.132635 0.306883 BFGS: 62 16:40:22 -62.142123 0.337368 BFGS: 63 16:40:22 -62.101642 0.392961 BFGS: 64 16:40:23 -62.144000 0.362380 BFGS: 65 16:40:23 -62.154094 0.341998 BFGS: 66 16:40:23 -62.159861 0.213872 BFGS: 67 16:40:23 -62.165733 0.225076 BFGS: 68 16:40:24 -62.179022 0.378255 BFGS: 69 16:40:24 -62.190047 0.248733 BFGS: 70 16:40:24 -62.203518 0.298727 BFGS: 71 16:40:24 -62.224343 0.233540 BFGS: 72 16:40:25 -62.247290 0.219083 BFGS: 73 16:40:25 -62.267996 0.201866 BFGS: 74 16:40:25 -62.284936 0.184119 BFGS: 75 16:40:25 -62.299838 0.164224 BFGS: 76 16:40:25 -62.312405 0.160988 BFGS: 77 16:40:25 -62.322218 0.523754 BFGS: 78 16:40:26 -62.315586 0.289345 BFGS: 79 16:40:26 -62.336346 0.179671 BFGS: 80 16:40:26 -62.348227 0.157212 BFGS: 81 16:40:26 -62.361902 0.142642 BFGS: 82 16:40:26 -62.367408 0.238675 BFGS: 83 16:40:26 -62.372438 0.220333 BFGS: 84 16:40:27 -62.381553 0.215774 BFGS: 85 16:40:27 -62.402060 0.181337 BFGS: 86 16:40:27 -62.428448 0.229693 BFGS: 87 16:40:27 -62.453980 0.256216 BFGS: 88 16:40:27 -62.478857 0.329307 BFGS: 89 16:40:28 -62.499730 0.444905 BFGS: 90 16:40:28 -62.530626 0.501007 BFGS: 91 16:40:28 -62.574642 0.514142 BFGS: 92 16:40:28 -62.618435 0.523981 BFGS: 93 16:40:29 -62.661083 0.534435 BFGS: 94 16:40:29 -62.701238 0.545228 BFGS: 95 16:40:29 -62.740720 0.556003 BFGS: 96 16:40:29 -62.778835 0.566967 BFGS: 97 16:40:30 -62.805940 0.660438 BFGS: 98 16:40:30 -62.846793 0.691963 BFGS: 99 16:40:30 -62.886086 0.653146 BFGS: 100 16:40:30 -62.920730 0.576066 BFGS: 101 16:40:31 -62.958932 0.558830 BFGS: 102 16:40:31 -62.999403 0.539155 BFGS: 103 16:40:31 -63.041481 0.462036 BFGS: 104 16:40:32 -63.070056 0.390218 BFGS: 105 16:40:32 -63.103147 0.363143 BFGS: 106 16:40:32 -63.137295 0.499153 BFGS: 107 16:40:32 -63.172436 0.258602 BFGS: 108 16:40:33 -63.213573 0.242668 BFGS: 109 16:40:33 -63.264895 0.424230 BFGS: 110 16:40:33 -63.312936 0.333556 BFGS: 111 16:40:33 -63.365139 0.338072 BFGS: 112 16:40:33 -63.394787 0.459870 BFGS: 113 16:40:34 -63.418577 0.415534 BFGS: 114 16:40:34 -63.437923 0.371251 BFGS: 115 16:40:34 -63.451122 0.344346 BFGS: 116 16:40:35 -63.466371 0.327217 BFGS: 117 16:40:35 -63.479327 0.116742 BFGS: 118 16:40:35 -63.485203 0.088035 BFGS: 119 16:40:35 -63.489953 0.135807 BFGS: 120 16:40:36 -63.490934 0.136883 BFGS: 121 16:40:36 -63.492624 0.111977 BFGS: 122 16:40:36 -63.493733 0.443115 BFGS: 123 16:40:36 -63.495972 0.173982 BFGS: 124 16:40:36 -63.498724 0.132790 BFGS: 125 16:40:37 -63.500357 0.160835 BFGS: 126 16:40:37 -63.501456 0.152293 BFGS: 127 16:40:37 -63.502743 0.118448 BFGS: 128 16:40:37 -63.504450 0.056875 BFGS: 129 16:40:38 -63.506498 0.348480 BFGS: 130 16:40:38 -63.509332 0.316249 BFGS: 131 16:40:38 -63.512916 0.062011 BFGS: 132 16:40:38 -63.514961 0.071332 BFGS: 133 16:40:39 -63.519133 0.136657 BFGS: 134 16:40:39 -63.523454 0.210985 BFGS: 135 16:40:39 -63.527361 0.110465 BFGS: 136 16:40:39 -63.529573 0.125171 BFGS: 137 16:40:40 -63.530941 0.087699 BFGS: 138 16:40:40 -63.532148 0.113551 BFGS: 139 16:40:40 -63.499833 0.284255 BFGS: 140 16:40:40 -63.532518 0.229144 BFGS: 141 16:40:40 -63.528243 0.101687 BFGS: 142 16:40:40 -63.532456 0.056472 BFGS: 143 16:40:41 -63.535730 0.260048 BFGS: 144 16:40:41 -63.534492 0.064208 BFGS: 145 16:40:41 -63.535451 0.048630 BFGS: 146 16:40:41 -63.533074 0.211544 BFGS: 147 16:40:41 -63.537695 0.049530 BFGS: 148 16:40:41 -63.538844 0.065824 BFGS: 149 16:40:41 -63.527271 0.218716 BFGS: 150 16:40:41 -63.535730 0.205147 BFGS: 151 16:40:41 -63.534109 0.255669 BFGS: 152 16:40:41 -63.538161 0.158741 BFGS: 153 16:40:42 -63.534293 0.204526 BFGS: 154 16:40:42 -63.540740 0.138748 BFGS: 155 16:40:42 -63.535455 0.112419 BFGS: 156 16:40:42 -63.538859 0.095854 BFGS: 157 16:40:42 -63.537522 0.197121 BFGS: 158 16:40:42 -63.541924 0.096484 BFGS: 159 16:40:42 -63.541973 0.191161 BFGS: 160 16:40:42 -63.544119 0.179427 BFGS: 161 16:40:42 -63.554742 0.074796 BFGS: 162 16:40:42 -63.561995 0.147538 BFGS: 163 16:40:42 -63.574532 0.517561 BFGS: 164 16:40:42 -63.588154 0.464458 BFGS: 165 16:40:42 -63.601480 0.439181 BFGS: 166 16:40:42 -63.614346 0.435645 BFGS: 167 16:40:42 -63.627069 0.444483 BFGS: 168 16:40:42 -63.640393 0.461091 BFGS: 169 16:40:43 -63.657089 0.506449 BFGS: 170 16:40:43 -63.679339 0.474161 BFGS: 171 16:40:43 -63.704443 0.250868 BFGS: 172 16:40:43 -63.737126 0.274531 BFGS: 173 16:40:43 -63.771483 0.296517 BFGS: 174 16:40:44 -63.794671 0.366785 BFGS: 175 16:40:44 -63.844002 0.391856 BFGS: 176 16:40:44 -63.880882 0.354624 BFGS: 177 16:40:44 -63.913957 0.355789 BFGS: 178 16:40:45 -63.946304 0.436056 BFGS: 179 16:40:45 -63.962567 0.439161 BFGS: 180 16:40:45 -64.007973 0.452214 BFGS: 181 16:40:46 -64.052997 0.467344 BFGS: 182 16:40:46 -64.098106 0.484352 BFGS: 183 16:40:46 -64.143381 0.501757 BFGS: 184 16:40:47 -64.188841 0.519068 BFGS: 185 16:40:47 -64.234234 0.535858 BFGS: 186 16:40:47 -64.279760 0.551317 BFGS: 187 16:40:47 -64.325592 0.564784 BFGS: 188 16:40:47 -64.371305 0.575577 BFGS: 189 16:40:47 -64.417033 0.582628 BFGS: 190 16:40:47 -64.462644 0.592157 BFGS: 191 16:40:48 -64.505092 0.430967 BFGS: 192 16:40:48 -64.536781 0.443161 BFGS: 193 16:40:48 -64.561324 0.516573 BFGS: 194 16:40:48 -64.588090 0.569711 BFGS: 195 16:40:48 -64.615099 0.524323 BFGS: 196 16:40:48 -64.639915 0.548597 BFGS: 197 16:40:48 -64.665063 0.563349 BFGS: 198 16:40:48 -64.698368 0.567641 BFGS: 199 16:40:49 -64.738588 0.566592 BFGS: 200 16:40:49 -64.791013 0.557225 BFGS: 201 16:40:49 -64.857247 0.541050 BFGS: 202 16:40:49 -64.926767 0.509671 BFGS: 203 16:40:49 -64.992946 0.484569 BFGS: 204 16:40:49 -65.036643 0.551945 BFGS: 205 16:40:49 -65.079063 0.541663 BFGS: 206 16:40:50 -65.120036 0.518897 BFGS: 207 16:40:50 -65.159171 0.484664 BFGS: 208 16:40:50 -65.192151 0.470403 BFGS: 209 16:40:50 -65.229633 0.438887 BFGS: 210 16:40:50 -65.270197 0.388859 BFGS: 211 16:40:50 -65.307193 0.400630 BFGS: 212 16:40:51 -65.337810 0.356560 BFGS: 213 16:40:51 -65.362424 0.330775 BFGS: 214 16:40:51 -65.382094 0.331867 BFGS: 215 16:40:51 -65.400396 0.344162 BFGS: 216 16:40:52 -65.423002 0.354012 BFGS: 217 16:40:52 -65.441918 0.353042 BFGS: 218 16:40:52 -65.460482 0.367419 BFGS: 219 16:40:53 -65.484692 0.338185 BFGS: 220 16:40:53 -65.512061 0.307042 BFGS: 221 16:40:53 -65.536333 0.280118 BFGS: 222 16:40:53 -65.557444 0.266423 BFGS: 223 16:40:53 -65.575229 0.266408 BFGS: 224 16:40:54 -65.589742 0.262726 BFGS: 225 16:40:54 -65.601327 0.255960 BFGS: 226 16:40:54 -65.610725 0.246391 BFGS: 227 16:40:55 -65.619168 0.234171 BFGS: 228 16:40:55 -65.628225 0.219532 BFGS: 229 16:40:55 -65.639171 0.202991 BFGS: 230 16:40:55 -65.652617 0.202765 BFGS: 231 16:40:56 -65.662550 0.298472 BFGS: 232 16:40:56 -65.682967 0.315244 BFGS: 233 16:40:56 -65.702239 0.254251 BFGS: 234 16:40:56 -65.723441 0.511420 BFGS: 235 16:40:57 -65.739630 0.251809 BFGS: 236 16:40:57 -65.756951 0.221305 BFGS: 237 16:40:57 -65.782885 0.178645 BFGS: 238 16:40:57 -65.796513 0.180284 BFGS: 239 16:40:58 -65.805257 0.273204 BFGS: 240 16:40:58 -65.817349 0.328233 BFGS: 241 16:40:58 -65.828952 0.306621 BFGS: 242 16:40:59 -65.841823 0.332349 BFGS: 243 16:40:59 -65.855339 0.374782 BFGS: 244 16:40:59 -65.867946 0.346848 BFGS: 245 16:40:59 -65.879260 0.204461 BFGS: 246 16:41:00 -65.891396 0.431087 BFGS: 247 16:41:00 -65.905625 0.356264 BFGS: 248 16:41:01 -65.915472 0.389642 BFGS: 249 16:41:01 -65.928826 0.255797 BFGS: 250 16:41:01 -65.951818 0.269381 BFGS: 251 16:41:02 -65.963689 0.484727 BFGS: 252 16:41:02 -65.975990 0.429044 BFGS: 253 16:41:02 -65.988861 0.240623 BFGS: 254 16:41:03 -66.000378 0.215455 BFGS: 255 16:41:03 -66.011480 0.169357 BFGS: 256 16:41:03 -66.021705 0.156185 BFGS: 257 16:41:04 -66.031000 0.140909 BFGS: 258 16:41:04 -66.038724 0.126839 BFGS: 259 16:41:04 -66.045206 0.132271 BFGS: 260 16:41:04 -66.045757 0.418056 BFGS: 261 16:41:05 -66.053133 0.423656 BFGS: 262 16:41:05 -66.056182 0.160072 BFGS: 263 16:41:05 -66.063189 0.172612 BFGS: 264 16:41:06 -66.091680 0.294910 BFGS: 265 16:41:06 -66.110374 0.242753 BFGS: 266 16:41:06 -66.127719 0.192161 BFGS: 267 16:41:06 -66.140718 0.250752 BFGS: 268 16:41:07 -66.154617 0.206911 BFGS: 269 16:41:07 -66.164107 0.222996 BFGS: 270 16:41:07 -66.177718 0.287303 BFGS: 271 16:41:07 -66.188102 0.189086 BFGS: 272 16:41:08 -66.200266 0.226028 BFGS: 273 16:41:08 -66.213131 0.163101 BFGS: 274 16:41:08 -66.219130 0.173943 BFGS: 275 16:41:09 -66.215299 0.302286 BFGS: 276 16:41:09 -66.221228 0.309952 BFGS: 277 16:41:09 -66.207624 0.244065 BFGS: 278 16:41:09 -66.221731 0.189500 BFGS: 279 16:41:10 -66.224115 0.297126 BFGS: 280 16:41:10 -66.226980 0.145922 BFGS: 281 16:41:10 -66.229076 0.148634 BFGS: 282 16:41:10 -66.230517 0.302021 BFGS: 283 16:41:10 -66.235635 0.292591 BFGS: 284 16:41:10 -66.235738 0.172838 BFGS: 285 16:41:10 -66.242596 0.152799 BFGS: 286 16:41:10 -66.251431 0.134266 BFGS: 287 16:41:10 -66.255829 0.311605 BFGS: 288 16:41:10 -66.261768 0.161335 BFGS: 289 16:41:10 -66.266786 0.158264 BFGS: 290 16:41:10 -66.272485 0.151479 BFGS: 291 16:41:10 -66.279591 0.134534 BFGS: 292 16:41:10 -66.285872 0.115712 BFGS: 293 16:41:10 -66.290939 0.095833 BFGS: 294 16:41:11 -66.294279 0.084165 BFGS: 295 16:41:11 -66.297686 0.092510 BFGS: 296 16:41:11 -66.302439 0.097078 BFGS: 297 16:41:11 -66.307746 0.101313 BFGS: 298 16:41:11 -66.313410 0.099535 BFGS: 299 16:41:11 -66.318644 0.099411 BFGS: 300 16:41:11 -66.322313 0.094640 BFGS: 301 16:41:11 -66.325503 0.104152 BFGS: 302 16:41:11 -66.328619 0.095335 BFGS: 303 16:41:11 -66.331678 0.103465 BFGS: 304 16:41:11 -66.334631 0.091430 BFGS: 305 16:41:11 -66.337613 0.088712 BFGS: 306 16:41:12 -66.340567 0.092364 BFGS: 307 16:41:12 -66.343613 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0.020642 BFGS: 563 16:41:53 -68.079720 0.033335 BFGS: 564 16:41:53 -68.080261 0.048109 BFGS: 565 16:41:54 -68.080868 0.058383 BFGS: 566 16:41:54 -68.081505 0.056398 BFGS: 567 16:41:54 -68.082076 0.061083 BFGS: 568 16:41:54 -68.082315 0.008500 BFGS: 569 16:41:54 -68.082487 0.029612 BFGS: 570 16:41:54 -68.082509 0.021325 BFGS: 571 16:41:54 -68.082524 0.020788 BFGS: 572 16:41:55 -68.082532 0.021002 BFGS: 573 16:41:55 -68.082559 0.032984 BFGS: 574 16:41:55 -68.081273 0.036344 BFGS: 575 16:41:55 -68.082626 0.077898 BFGS: 576 16:41:55 -68.082519 0.015116 BFGS: 577 16:41:55 -68.082561 0.017994 BFGS: 578 16:41:55 -68.082584 0.021414 BFGS: 579 16:41:55 -68.082588 0.021777 BFGS: 580 16:41:56 -68.082596 0.022691 BFGS: 581 16:41:56 -68.082696 0.101925 BFGS: 582 16:41:56 -68.082599 0.021646 BFGS: 583 16:41:56 -68.082632 0.022296 BFGS: 584 16:41:56 -68.082638 0.022717 BFGS: 585 16:41:56 -68.082643 0.023271 BFGS: 586 16:41:56 -68.082647 0.023448 BFGS: 587 16:41:56 -68.082655 0.023343 BFGS: 588 16:41:57 -68.082671 0.021983 BFGS: 589 16:41:57 -68.082700 0.016277 BFGS: 590 16:41:57 -68.082767 0.022011 BFGS: 591 16:41:57 -68.082877 0.004398 BFGS: 592 16:41:57 -68.082941 0.003843 BFGS: 593 16:41:57 -68.082967 0.005759 BFGS: 594 16:41:57 -68.082999 0.006085 BFGS: 595 16:41:57 -68.083038 0.004649 BFGS: 596 16:41:58 -68.083072 0.001931 BFGS: 597 16:41:58 -68.083086 0.000817 BFGS: 598 16:41:58 -68.083088 0.000244 BFGS: 599 16:41:58 -68.083088 0.000067 BFGS: 600 16:41:58 -68.083088 0.000018 BFGS: 601 16:41:58 -68.083088 0.000004 BFGS: 602 16:41:59 -68.083088 0.000002 BFGS: 603 16:41:59 -68.083088 0.000000 BFGS: 604 16:41:59 -68.083088 0.000000 BFGS: 605 16:41:59 -68.083088 0.000000 BFGS: 606 16:42:00 -68.083088 0.000000 Minimization converged after 606 steps. Maximum force component: 7.393737835872378e-09 eV/Angstrom Maximum stress component: 1.26278932615682e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.69314999 0.70813306 0.15309739] [0.30685001 0.20813306 0.34690261] [0.30685001 0.29186694 0.84690261] [0.69314999 0.79186694 0.65309739] [0.88592028 0.64902207 0.0125782 ] [0.11407972 0.14902207 0.4874218 ] [0.11407972 0.35097793 0.9874218 ] [0.88592028 0.85097793 0.5125782 ] [0.90192378 0.38936037 0.12270202] [0.09807622 0.88936037 0.37729798] [0.09807622 0.61063963 0.87729798] [0.90192378 0.11063963 0.62270202] [0.69540982 0.45427575 0.26894139] [0.30459018 0.95427575 0.23105861] [0.30459018 0.54572425 0.73105861] [0.69540982 0.04572425 0.76894139] [0.49612556 0.56942511 0.38808258] [0.50387444 0.06942511 0.11191742] [0.50387444 0.43057489 0.61191742] [0.49612556 0.93057489 0.88808258] [0.29884627 0.45574494 0.19631836] [0.70115373 0.95574494 0.30368164] [0.70115373 0.54425506 0.80368164] [0.29884627 0.04425506 0.69631836] [0.2831782 0.70461303 0.07649471] [0.7168218 0.20461303 0.42350529] [0.7168218 0.29538697 0.92350529] [0.2831782 0.79538697 0.57649471] [0.4959183 0.63713838 0.94357324] [0.5040817 0.13713838 0.55642676] [0.5040817 0.36286162 0.05642676] [0.4959183 0.86286162 0.44357324]] cellpar = Cell([[10.520046064531174, -4.8518229511432306e-17, -1.9403936884945256], [-5.045549539958479e-17, 10.129637475601205, -1.6426470732341832e-17], [0.22850384343124377, -4.906069335077329e-18, 10.780903061740451]]) forces = [[ 1.41340835e-09 1.06366257e-11 -1.15447087e-09] [-1.41340835e-09 1.06366257e-11 1.15447087e-09] [-1.41340835e-09 -1.06366257e-11 1.15447087e-09] [ 1.41340835e-09 -1.06366257e-11 -1.15447087e-09] [ 2.10484238e-09 1.29368496e-09 -1.99962321e-09] [-2.10484238e-09 1.29368496e-09 1.99962321e-09] [-2.10484238e-09 -1.29368496e-09 1.99962321e-09] [ 2.10484238e-09 -1.29368496e-09 -1.99962321e-09] [ 1.69022432e-09 -8.81381190e-10 -7.39373784e-09] [-1.69022432e-09 -8.81381190e-10 7.39373784e-09] [-1.69022432e-09 8.81381190e-10 7.39373784e-09] [ 1.69022432e-09 8.81381190e-10 -7.39373784e-09] [-5.08630502e-09 3.12618883e-09 5.86471247e-09] [ 5.08630502e-09 3.12618883e-09 -5.86471247e-09] [ 5.08630502e-09 -3.12618883e-09 -5.86471247e-09] [-5.08630502e-09 -3.12618883e-09 5.86471247e-09] [ 7.31494858e-09 -4.57891386e-09 3.81347467e-09] [-7.31494858e-09 -4.57891386e-09 -3.81347467e-09] [-7.31494858e-09 4.57891386e-09 -3.81347467e-09] [ 7.31494858e-09 4.57891386e-09 3.81347467e-09] [-3.12138462e-09 -3.67005494e-09 -3.73587237e-09] [ 3.12138462e-09 -3.67005494e-09 3.73587237e-09] [ 3.12138462e-09 3.67005494e-09 3.73587237e-09] [-3.12138462e-09 3.67005494e-09 -3.73587237e-09] [ 5.16596820e-10 -3.64708969e-09 -6.42002805e-09] [-5.16596820e-10 -3.64708969e-09 6.42002805e-09] [-5.16596820e-10 3.64708969e-09 6.42002805e-09] [ 5.16596820e-10 3.64708969e-09 -6.42002805e-09] [ 2.40295850e-09 9.82432157e-10 -6.11281263e-11] [-2.40295850e-09 9.82432157e-10 6.11281263e-11] [-2.40295850e-09 -9.82432157e-10 6.11281263e-11] [ 2.40295850e-09 -9.82432157e-10 -6.11281263e-11]] stress = [ 2.12827024e-11 1.26278933e-10 9.40302883e-11 -1.84886102e-28 -2.20608513e-11 -4.56851667e-28] energy per atom = -2.1275964981054174 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP32_14_8e, while relaxed is A_mC8_12_2i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP32_14_8e, while relaxed is A_mP16_11_2e3f. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3