element(s): ['Se'] AFLOW prototype label: A_mP64_14_16e 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', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.6398', '0.95673218', '0.66356347', '92.8661', '0.81843352', '0.14350328', '0.95187146', '0.77184092', '0.28914902', '0.8911068', '0.64810345', '0.32162398', '0.0055018495', '0.52892611', '0.29738021', '0.86062347', '0.47199229', '0.15456911', '0.90367975', '0.52431815', '0.05141916', '0.75335196', '0.64443626', '0.97691932', '0.85265432', '0.77067826', '0.045833136', '0.78382115', '0.91386956', '0.49007414', '0.84688763', '0.99509758', '0.60377579', '0.75223374', '0.013615829', '0.72148261', '0.9038959', '0.90897342', '0.83249907', '0.85624595', '0.79542569', '0.8064292', '0.99297725', '0.68708848', '0.73219851', '0.86622017', '0.69226405', '0.57894997', '0.92293434', '0.77042875', '0.50520873', '0.76513507'] model name: Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.18156648 0.14350328 0.22969502] [0.22815908 0.28914902 0.33705228] [0.35189655 0.32162398 0.3463947 ] [0.47107389 0.29738021 0.61045042] [0.52800771 0.15456911 0.62432796] [0.47568185 0.05141916 0.72232989] [0.35556374 0.97691932 0.50290942] [0.22932174 0.04583314 0.44550059] [0.08613044 0.49007414 0.23924281] [0.00490242 0.60377579 0.25266868] [0.98638417 0.72148261 0.08248827] [0.09102658 0.83249907 0.23478063] [0.20457431 0.8064292 0.21159706] [0.31291152 0.73219851 0.44669135] [0.30773595 0.57894997 0.38480161] [0.22957125 0.50520873 0.46443618]] spacegroup = 14 cell = [[19.1973, 0, 0], [0, 14.9631, 0], [-6.0330659930414, 0, 8.4442287228383]] ========================================= Step Time Energy fmax BFGS: 0 17:57:02 -164.046218 2.546743 BFGS: 1 17:57:03 -166.812164 2.799622 BFGS: 2 17:57:03 -170.238807 3.283522 BFGS: 3 17:57:03 -173.108237 3.374717 BFGS: 4 17:57:03 -175.557952 3.547889 BFGS: 5 17:57:03 -177.872678 3.906242 BFGS: 6 17:57:03 -180.136722 3.895426 BFGS: 7 17:57:03 -182.381528 3.302781 BFGS: 8 17:57:03 -184.727325 4.042425 BFGS: 9 17:57:04 -186.828143 3.302882 BFGS: 10 17:57:04 -188.498981 2.734318 BFGS: 11 17:57:04 -190.120732 2.649665 BFGS: 12 17:57:04 -191.613172 2.682968 BFGS: 13 17:57:04 -193.064888 2.670502 BFGS: 14 17:57:04 -194.284330 2.413859 BFGS: 15 17:57:04 -195.466565 2.257739 BFGS: 16 17:57:04 -196.661943 2.390521 BFGS: 17 17:57:04 -197.859512 2.491471 BFGS: 18 17:57:05 -198.996011 2.478064 BFGS: 19 17:57:05 -200.180456 2.337309 BFGS: 20 17:57:05 -201.382902 2.240051 BFGS: 21 17:57:05 -202.516908 2.557762 BFGS: 22 17:57:05 -204.203021 2.562681 BFGS: 23 17:57:05 -205.517802 2.790666 BFGS: 24 17:57:05 -206.841382 2.890006 BFGS: 25 17:57:05 -208.331380 2.828398 BFGS: 26 17:57:06 -209.637616 3.140454 BFGS: 27 17:57:06 -210.871706 2.926279 BFGS: 28 17:57:06 -211.986103 2.981493 BFGS: 29 17:57:06 -213.063270 2.979457 BFGS: 30 17:57:06 -214.101399 2.712927 BFGS: 31 17:57:06 -215.025339 2.204773 BFGS: 32 17:57:06 -216.016301 2.005486 BFGS: 33 17:57:06 -217.051316 2.651767 BFGS: 34 17:57:06 -218.667899 3.549009 BFGS: 35 17:57:07 -220.160633 3.730605 BFGS: 36 17:57:07 -221.216512 2.630223 BFGS: 37 17:57:07 -222.070157 2.744664 BFGS: 38 17:57:07 -222.922269 2.655394 BFGS: 39 17:57:07 -223.598217 2.382837 BFGS: 40 17:57:07 -224.287098 1.907349 BFGS: 41 17:57:07 -224.873561 1.502631 BFGS: 42 17:57:07 -225.426471 1.572979 BFGS: 43 17:57:08 -225.907724 1.704241 BFGS: 44 17:57:08 -226.388331 1.803880 BFGS: 45 17:57:08 -226.828757 1.953233 BFGS: 46 17:57:08 -227.272406 1.976293 BFGS: 47 17:57:08 -227.706711 2.015848 BFGS: 48 17:57:08 -228.143294 1.994905 BFGS: 49 17:57:08 -228.576826 1.968717 BFGS: 50 17:57:08 -229.008733 1.940082 BFGS: 51 17:57:08 -229.435626 1.826615 BFGS: 52 17:57:09 -229.853522 1.725948 BFGS: 53 17:57:09 -230.260616 1.694795 BFGS: 54 17:57:09 -230.658970 1.673496 BFGS: 55 17:57:09 -231.045995 1.640465 BFGS: 56 17:57:09 -231.420842 1.611132 BFGS: 57 17:57:09 -231.785543 1.606282 BFGS: 58 17:57:09 -232.140250 1.594629 BFGS: 59 17:57:09 -232.484334 1.576899 BFGS: 60 17:57:10 -232.819760 1.557393 BFGS: 61 17:57:10 -233.147866 1.492403 BFGS: 62 17:57:10 -233.429007 1.204813 BFGS: 63 17:57:10 -233.660361 1.192041 BFGS: 64 17:57:10 -233.958256 1.179287 BFGS: 65 17:57:10 -234.187632 1.097195 BFGS: 66 17:57:10 -234.435834 1.139920 BFGS: 67 17:57:10 -234.680949 1.213250 BFGS: 68 17:57:11 -234.924283 1.291778 BFGS: 69 17:57:11 -235.177743 1.317619 BFGS: 70 17:57:11 -235.441076 1.207177 BFGS: 71 17:57:11 -235.680816 1.163397 BFGS: 72 17:57:11 -235.906393 1.216782 BFGS: 73 17:57:11 -236.203784 1.047555 BFGS: 74 17:57:11 -236.450505 0.799219 BFGS: 75 17:57:11 -236.672504 0.736512 BFGS: 76 17:57:12 -236.851611 0.878196 BFGS: 77 17:57:12 -237.015092 0.981321 BFGS: 78 17:57:12 -237.177908 1.023097 BFGS: 79 17:57:12 -237.302866 0.999035 BFGS: 80 17:57:12 -237.459994 0.933788 BFGS: 81 17:57:12 -237.587920 0.854462 BFGS: 82 17:57:12 -237.713354 0.832944 BFGS: 83 17:57:12 -237.822810 0.793721 BFGS: 84 17:57:12 -237.934719 0.779790 BFGS: 85 17:57:13 -238.038738 0.751627 BFGS: 86 17:57:13 -238.154658 0.750561 BFGS: 87 17:57:13 -238.258014 0.735229 BFGS: 88 17:57:13 -238.367289 0.708296 BFGS: 89 17:57:13 -238.472215 0.685942 BFGS: 90 17:57:13 -238.576477 0.668892 BFGS: 91 17:57:13 -238.679140 0.654846 BFGS: 92 17:57:13 -238.782916 0.647011 BFGS: 93 17:57:14 -238.886710 0.653993 BFGS: 94 17:57:14 -238.991183 0.765048 BFGS: 95 17:57:14 -239.101946 0.891335 BFGS: 96 17:57:14 -239.220609 1.036607 BFGS: 97 17:57:14 -239.349126 1.210273 BFGS: 98 17:57:14 -239.489941 1.409413 BFGS: 99 17:57:14 -239.643140 1.524228 BFGS: 100 17:57:14 -239.802269 1.871160 BFGS: 101 17:57:15 -239.954145 2.303511 BFGS: 102 17:57:15 -240.136790 1.977789 BFGS: 103 17:57:15 -240.308444 2.103064 BFGS: 104 17:57:15 -240.458232 2.268729 BFGS: 105 17:57:15 -240.591849 2.384333 BFGS: 106 17:57:15 -240.706216 2.442882 BFGS: 107 17:57:15 -240.810420 2.424812 BFGS: 108 17:57:15 -240.946289 2.299538 BFGS: 109 17:57:16 -241.060502 2.155473 BFGS: 110 17:57:16 -241.178902 1.992653 BFGS: 111 17:57:16 -241.283920 1.879292 BFGS: 112 17:57:16 -241.391879 1.754818 BFGS: 113 17:57:16 -241.494063 1.577062 BFGS: 114 17:57:16 -241.631427 1.603201 BFGS: 115 17:57:16 -241.752141 1.845030 BFGS: 116 17:57:16 -241.886968 2.105299 BFGS: 117 17:57:17 -242.032738 2.285437 BFGS: 118 17:57:17 -242.281025 2.405288 BFGS: 119 17:57:17 -243.038585 2.769987 BFGS: 120 17:57:17 -243.609441 2.648836 BFGS: 121 17:57:17 -243.990847 2.575650 BFGS: 122 17:57:17 -244.333673 2.655022 BFGS: 123 17:57:17 -244.549805 2.267814 BFGS: 124 17:57:18 -244.719115 2.228039 BFGS: 125 17:57:18 -244.864952 1.967717 BFGS: 126 17:57:18 -244.983775 2.086442 BFGS: 127 17:57:18 -245.087415 2.167381 BFGS: 128 17:57:18 -245.185137 2.188561 BFGS: 129 17:57:19 -245.279615 2.149085 BFGS: 130 17:57:19 -245.368921 2.330678 BFGS: 131 17:57:19 -245.456914 2.251152 BFGS: 132 17:57:19 -245.528432 2.252266 BFGS: 133 17:57:19 -245.589375 2.184426 BFGS: 134 17:57:19 -245.640819 2.137424 BFGS: 135 17:57:20 -245.692250 2.104517 BFGS: 136 17:57:20 -245.743686 2.089903 BFGS: 137 17:57:20 -245.794707 2.070583 BFGS: 138 17:57:20 -245.843825 2.043483 BFGS: 139 17:57:20 -245.890451 2.029355 BFGS: 140 17:57:20 -245.933948 2.014014 BFGS: 141 17:57:21 -245.974187 1.997969 BFGS: 142 17:57:21 -246.011091 1.980388 BFGS: 143 17:57:21 -246.039890 1.965857 BFGS: 144 17:57:21 -246.086963 1.839977 BFGS: 145 17:57:21 -246.119006 1.816535 BFGS: 146 17:57:21 -246.153150 1.789774 BFGS: 147 17:57:22 -246.198584 1.801062 BFGS: 148 17:57:22 -246.259062 1.921597 BFGS: 149 17:57:22 -246.303111 1.804226 BFGS: 150 17:57:22 -246.349992 1.738304 BFGS: 151 17:57:22 -246.393954 1.664098 BFGS: 152 17:57:23 -246.435192 1.601382 BFGS: 153 17:57:23 -246.472582 1.550217 BFGS: 154 17:57:23 -246.510775 1.498373 BFGS: 155 17:57:23 -246.543776 1.456762 BFGS: 156 17:57:23 -246.570218 1.406558 BFGS: 157 17:57:23 -246.596551 1.426747 BFGS: 158 17:57:24 -246.614886 1.428921 BFGS: 159 17:57:24 -246.632426 1.457203 BFGS: 160 17:57:24 -246.644960 1.480838 BFGS: 161 17:57:24 -246.658364 1.506780 BFGS: 162 17:57:24 -246.672591 1.502213 BFGS: 163 17:57:24 -246.687082 1.446149 BFGS: 164 17:57:25 -246.698706 1.350315 BFGS: 165 17:57:25 -246.711187 1.348804 BFGS: 166 17:57:25 -246.696825 1.341132 BFGS: 167 17:57:25 -246.733373 1.327773 BFGS: 168 17:57:25 -246.746178 1.262167 BFGS: 169 17:57:26 -246.756644 1.295413 BFGS: 170 17:57:26 -246.765255 1.282748 BFGS: 171 17:57:26 -246.768754 1.251979 BFGS: 172 17:57:26 -246.774393 1.176506 BFGS: 173 17:57:26 -246.778952 1.133953 BFGS: 174 17:57:26 -246.784459 1.152502 BFGS: 175 17:57:26 -246.788622 1.169847 BFGS: 176 17:57:27 -246.793281 1.182089 BFGS: 177 17:57:27 -246.798300 1.230538 BFGS: 178 17:57:27 -246.804211 1.286720 BFGS: 179 17:57:27 -246.809788 1.304929 BFGS: 180 17:57:27 -246.814685 1.290080 BFGS: 181 17:57:27 -246.819641 1.252414 BFGS: 182 17:57:28 -246.825409 1.204955 BFGS: 183 17:57:28 -246.831328 1.153940 BFGS: 184 17:57:28 -246.835944 1.129023 BFGS: 185 17:57:28 -246.839235 1.122697 BFGS: 186 17:57:28 -246.842370 1.129704 BFGS: 187 17:57:28 -246.846426 1.130933 BFGS: 188 17:57:29 -246.850839 1.130717 BFGS: 189 17:57:29 -246.854940 1.126288 BFGS: 190 17:57:29 -246.858496 1.127103 BFGS: 191 17:57:29 -246.862943 1.131657 BFGS: 192 17:57:29 -246.869455 1.142830 BFGS: 193 17:57:29 -246.876766 1.150838 BFGS: 194 17:57:29 -246.885318 1.127121 BFGS: 195 17:57:29 -246.892568 1.140069 BFGS: 196 17:57:30 -246.898425 1.180426 BFGS: 197 17:57:30 -246.906090 1.166613 BFGS: 198 17:57:30 -246.915133 1.169684 BFGS: 199 17:57:30 -246.925176 1.148919 BFGS: 200 17:57:30 -246.933898 1.126297 BFGS: 201 17:57:30 -246.941814 1.104018 BFGS: 202 17:57:30 -246.949376 1.081264 BFGS: 203 17:57:31 -246.956793 1.057749 BFGS: 204 17:57:31 -246.964190 1.035656 BFGS: 205 17:57:31 -246.971657 1.015824 BFGS: 206 17:57:31 -246.979210 0.998723 BFGS: 207 17:57:31 -246.986842 0.984711 BFGS: 208 17:57:31 -246.994507 0.974312 BFGS: 209 17:57:31 -247.002102 0.967875 BFGS: 210 17:57:32 -247.009099 0.960756 BFGS: 211 17:57:32 -247.015701 0.951633 BFGS: 212 17:57:32 -247.022362 0.945948 BFGS: 213 17:57:32 -247.029338 0.944309 BFGS: 214 17:57:32 -247.036506 0.946276 BFGS: 215 17:57:32 -247.043904 0.950964 BFGS: 216 17:57:32 -247.051533 0.957915 BFGS: 217 17:57:32 -247.059308 0.966323 BFGS: 218 17:57:33 -247.067061 0.975413 BFGS: 219 17:57:33 -247.079425 0.974496 BFGS: 220 17:57:33 -247.099351 0.955239 BFGS: 221 17:57:33 -247.110013 0.992310 BFGS: 222 17:57:33 -247.134348 1.107296 BFGS: 223 17:57:33 -247.158239 1.206830 BFGS: 224 17:57:33 -247.191402 1.250448 BFGS: 225 17:57:34 -247.215556 1.258165 BFGS: 226 17:57:34 -247.239571 1.263305 BFGS: 227 17:57:34 -247.262181 1.265290 BFGS: 228 17:57:34 -247.281460 1.260505 BFGS: 229 17:57:34 -247.301733 1.258068 BFGS: 230 17:57:34 -247.323478 1.256903 BFGS: 231 17:57:34 -247.346011 1.254275 BFGS: 232 17:57:35 -247.367922 1.251297 BFGS: 233 17:57:35 -247.419124 1.298633 BFGS: 234 17:57:35 -247.451633 1.306115 BFGS: 235 17:57:35 -247.490225 1.355762 BFGS: 236 17:57:35 -247.524974 1.320661 BFGS: 237 17:57:35 -247.554933 1.255252 BFGS: 238 17:57:35 -247.583023 1.107261 BFGS: 239 17:57:36 -247.610415 0.936411 BFGS: 240 17:57:36 -247.629370 0.898575 BFGS: 241 17:57:36 -247.650057 1.059341 BFGS: 242 17:57:36 -247.678532 0.887057 BFGS: 243 17:57:36 -247.698459 0.945249 BFGS: 244 17:57:36 -247.715561 0.876419 BFGS: 245 17:57:36 -247.732226 0.774572 BFGS: 246 17:57:37 -247.741369 0.692936 BFGS: 247 17:57:37 -247.754178 0.644415 BFGS: 248 17:57:37 -247.764044 0.616807 BFGS: 249 17:57:37 -247.775345 0.562676 BFGS: 250 17:57:37 -247.786626 0.570217 BFGS: 251 17:57:37 -247.797931 0.610114 BFGS: 252 17:57:38 -247.808695 0.629884 BFGS: 253 17:57:38 -247.820716 0.654664 BFGS: 254 17:57:38 -247.828980 0.790796 BFGS: 255 17:57:38 -247.843421 0.818808 BFGS: 256 17:57:38 -247.856038 0.782020 BFGS: 257 17:57:38 -247.877843 0.728964 BFGS: 258 17:57:38 -247.892410 0.685170 BFGS: 259 17:57:38 -247.880118 0.741336 BFGS: 260 17:57:39 -247.903007 0.723971 BFGS: 261 17:57:39 -247.909496 0.773786 BFGS: 262 17:57:39 -247.915427 0.788365 BFGS: 263 17:57:39 -247.923332 0.786395 BFGS: 264 17:57:39 -247.934468 0.783985 BFGS: 265 17:57:39 -247.943526 0.752176 BFGS: 266 17:57:39 -247.952682 0.736358 BFGS: 267 17:57:39 -247.962784 0.685294 BFGS: 268 17:57:40 -247.972745 0.648681 BFGS: 269 17:57:40 -247.982340 0.630502 BFGS: 270 17:57:40 -247.989333 0.666191 BFGS: 271 17:57:40 -247.995664 0.834825 BFGS: 272 17:57:40 -248.000353 0.819398 BFGS: 273 17:57:40 -248.003908 0.781718 BFGS: 274 17:57:41 -247.994095 0.950469 BFGS: 275 17:57:41 -248.009808 0.729670 BFGS: 276 17:57:41 -248.011488 0.779781 BFGS: 277 17:57:41 -248.014831 0.850117 BFGS: 278 17:57:41 -248.017240 0.870107 BFGS: 279 17:57:41 -248.021184 0.845937 BFGS: 280 17:57:42 -248.026212 0.764407 BFGS: 281 17:57:42 -248.030289 0.689358 BFGS: 282 17:57:42 -248.033165 0.660393 BFGS: 283 17:57:42 -248.035082 0.676081 BFGS: 284 17:57:42 -248.036610 0.687251 BFGS: 285 17:57:42 -248.037845 0.711910 BFGS: 286 17:57:42 -248.039094 0.746403 BFGS: 287 17:57:42 -248.040606 0.767762 BFGS: 288 17:57:43 -248.041961 0.761023 BFGS: 289 17:57:43 -248.042995 0.728572 BFGS: 290 17:57:43 -248.043766 0.685037 BFGS: 291 17:57:43 -248.044088 0.679225 BFGS: 292 17:57:43 -248.044472 0.682112 BFGS: 293 17:57:43 -248.044718 0.697193 BFGS: 294 17:57:44 -248.044917 0.718143 BFGS: 295 17:57:44 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-249.505008 0.301486 BFGS: 696 17:58:53 -249.509023 0.301048 BFGS: 697 17:58:53 -249.513042 0.300403 BFGS: 698 17:58:53 -249.517041 0.299681 BFGS: 699 17:58:54 -249.521047 0.298770 BFGS: 700 17:58:54 -249.525034 0.297796 BFGS: 701 17:58:54 -249.529031 0.296643 BFGS: 702 17:58:54 -249.533007 0.295437 BFGS: 703 17:58:54 -249.536998 0.294056 BFGS: 704 17:58:54 -249.540965 0.292632 BFGS: 705 17:58:55 -249.544953 0.291858 BFGS: 706 17:58:55 -249.548912 0.291788 BFGS: 707 17:58:55 -249.552899 0.291080 BFGS: 708 17:58:55 -249.556771 0.291177 BFGS: 709 17:58:55 -249.559549 0.290468 BFGS: 710 17:58:55 -249.562119 0.292500 BFGS: 711 17:58:56 -249.564794 0.291428 BFGS: 712 17:58:56 -249.567433 0.291803 BFGS: 713 17:58:56 -249.570145 0.290610 BFGS: 714 17:58:56 -249.572832 0.290657 BFGS: 715 17:58:56 -249.575581 0.290687 BFGS: 716 17:58:56 -249.578277 0.291663 BFGS: 717 17:58:57 -249.581017 0.291750 BFGS: 718 17:58:57 -249.583703 0.292575 BFGS: 719 17:58:57 -249.586436 0.292766 BFGS: 720 17:58:57 -249.589113 0.293464 BFGS: 721 17:58:57 -249.591839 0.293723 BFGS: 722 17:58:57 -249.594508 0.294313 BFGS: 723 17:58:58 -249.597229 0.294606 BFGS: 724 17:58:58 -249.599889 0.295102 BFGS: 725 17:58:58 -249.602605 0.295404 BFGS: 726 17:58:58 -249.605256 0.295818 BFGS: 727 17:58:58 -249.607968 0.296108 BFGS: 728 17:58:58 -249.610610 0.296450 BFGS: 729 17:58:59 -249.613317 0.296711 BFGS: 730 17:58:59 -249.615947 0.296988 BFGS: 731 17:58:59 -249.618515 0.296520 BFGS: 732 17:58:59 -249.620914 0.294675 BFGS: 733 17:58:59 -249.623414 0.293018 BFGS: 734 17:58:59 -249.625750 0.291430 BFGS: 735 17:59:00 -249.628124 0.289383 BFGS: 736 17:59:00 -249.630380 0.287665 BFGS: 737 17:59:00 -249.632666 0.285420 BFGS: 738 17:59:00 -249.634842 0.283490 BFGS: 739 17:59:00 -249.637055 0.281075 BFGS: 740 17:59:00 -249.639152 0.278942 BFGS: 741 17:59:01 -249.641299 0.276360 BFGS: 742 17:59:01 -249.643317 0.274044 BFGS: 743 17:59:01 -249.645401 0.271293 BFGS: 744 17:59:01 -249.647335 0.268814 BFGS: 745 17:59:01 -249.649354 0.265894 BFGS: 746 17:59:02 -249.651201 0.263263 BFGS: 747 17:59:02 -249.653146 0.260179 BFGS: 748 17:59:02 -249.654908 0.257399 BFGS: 749 17:59:02 -249.656765 0.254163 BFGS: 750 17:59:02 -249.658441 0.251231 BFGS: 751 17:59:03 -249.660196 0.247853 BFGS: 752 17:59:03 -249.661784 0.244768 BFGS: 753 17:59:03 -249.663428 0.241252 BFGS: 754 17:59:03 -249.664922 0.238020 BFGS: 755 17:59:03 -249.666277 0.234358 BFGS: 756 17:59:04 -249.668228 0.224593 BFGS: 757 17:59:04 -249.669675 0.224925 BFGS: 758 17:59:04 -249.671178 0.224405 BFGS: 759 17:59:04 -249.672448 0.225114 BFGS: 760 17:59:04 -249.673679 0.225031 BFGS: 761 17:59:05 -249.674703 0.225812 BFGS: 762 17:59:05 -249.675651 0.225899 BFGS: 763 17:59:05 -249.676399 0.226766 BFGS: 764 17:59:05 -249.677060 0.226934 BFGS: 765 17:59:05 -249.677541 0.227936 BFGS: 766 17:59:06 -249.677972 0.228335 BFGS: 767 17:59:06 -249.677495 0.220761 BFGS: 768 17:59:06 -249.678980 0.224618 BFGS: 769 17:59:06 -249.679844 0.229791 BFGS: 770 17:59:06 -249.680693 0.232618 BFGS: 771 17:59:06 -249.681533 0.233516 BFGS: 772 17:59:07 -249.682395 0.235036 BFGS: 773 17:59:07 -249.683262 0.236226 BFGS: 774 17:59:07 -249.684154 0.237967 BFGS: 775 17:59:07 -249.685067 0.239137 BFGS: 776 17:59:07 -249.685975 0.240403 BFGS: 777 17:59:07 -249.686748 0.243012 BFGS: 778 17:59:08 -249.687296 0.240776 BFGS: 779 17:59:08 -249.687849 0.239408 BFGS: 780 17:59:08 -249.688348 0.238280 BFGS: 781 17:59:08 -249.688885 0.236179 BFGS: 782 17:59:08 -249.689371 0.235259 BFGS: 783 17:59:08 -249.689893 0.232797 BFGS: 784 17:59:09 -249.690373 0.231760 BFGS: 785 17:59:09 -249.690897 0.228838 BFGS: 786 17:59:09 -249.691378 0.227519 BFGS: 787 17:59:09 -249.691904 0.223725 BFGS: 788 17:59:09 -249.692365 0.222070 BFGS: 789 17:59:09 -249.692734 0.208606 BFGS: 790 17:59:09 -249.692055 0.194897 BFGS: 791 17:59:10 -249.693302 0.212509 BFGS: 792 17:59:10 -249.693559 0.213668 BFGS: 793 17:59:10 -249.693962 0.218314 BFGS: 794 17:59:10 -249.694648 0.216167 BFGS: 795 17:59:10 -249.695168 0.213024 BFGS: 796 17:59:10 -249.695763 0.209224 BFGS: 797 17:59:10 -249.696190 0.204004 BFGS: 798 17:59:11 -249.696639 0.200641 BFGS: 799 17:59:11 -249.697029 0.195373 BFGS: 800 17:59:11 -249.697432 0.193444 BFGS: 801 17:59:11 -249.697684 0.192768 BFGS: 802 17:59:11 -249.698015 0.199907 BFGS: 803 17:59:11 -249.698169 0.204723 BFGS: 804 17:59:12 -249.698266 0.210091 BFGS: 805 17:59:12 -249.698361 0.212576 BFGS: 806 17:59:12 -249.698500 0.213644 BFGS: 807 17:59:12 -249.698667 0.212149 BFGS: 808 17:59:12 -249.698825 0.207899 BFGS: 809 17:59:12 -249.698954 0.204451 BFGS: 810 17:59:12 -249.699083 0.201780 BFGS: 811 17:59:13 -249.699258 0.201298 BFGS: 812 17:59:13 -249.699448 0.202367 BFGS: 813 17:59:13 -249.699641 0.204076 BFGS: 814 17:59:13 -249.699842 0.205980 BFGS: 815 17:59:13 -249.700044 0.207760 BFGS: 816 17:59:13 -249.700242 0.209445 BFGS: 817 17:59:14 -249.700432 0.210888 BFGS: 818 17:59:14 -249.700612 0.212140 BFGS: 819 17:59:14 -249.700781 0.213128 BFGS: 820 17:59:14 -249.700940 0.213883 BFGS: 821 17:59:14 -249.701090 0.214363 BFGS: 822 17:59:14 -249.701237 0.214582 BFGS: 823 17:59:15 -249.701384 0.214517 BFGS: 824 17:59:15 -249.701537 0.214172 BFGS: 825 17:59:15 -249.701702 0.213535 BFGS: 826 17:59:15 -249.701885 0.212609 BFGS: 827 17:59:15 -249.702090 0.211379 BFGS: 828 17:59:15 -249.702238 0.199725 BFGS: 829 17:59:16 -249.702471 0.206987 BFGS: 830 17:59:16 -249.702190 0.203106 BFGS: 831 17:59:16 -249.702782 0.206937 BFGS: 832 17:59:16 -249.702881 0.203452 BFGS: 833 17:59:16 -249.702986 0.201831 BFGS: 834 17:59:16 -249.703051 0.203150 BFGS: 835 17:59:17 -249.703139 0.205032 BFGS: 836 17:59:17 -249.703215 0.205865 BFGS: 837 17:59:17 -249.703141 0.191795 BFGS: 838 17:59:17 -249.703286 0.204434 BFGS: 839 17:59:17 -249.703313 0.203024 BFGS: 840 17:59:17 -249.703355 0.198098 BFGS: 841 17:59:18 -249.703369 0.197758 BFGS: 842 17:59:18 -249.703394 0.197824 BFGS: 843 17:59:18 -249.703400 0.197797 BFGS: 844 17:59:18 -249.703411 0.198207 BFGS: 845 17:59:18 -249.703416 0.198558 BFGS: 846 17:59:18 -249.703422 0.199002 BFGS: 847 17:59:19 -249.703426 0.199298 BFGS: 848 17:59:19 -249.703430 0.199511 BFGS: 849 17:59:19 -249.703434 0.199566 BFGS: 850 17:59:19 -249.703438 0.199417 BFGS: 851 17:59:19 -249.703441 0.199159 BFGS: 852 17:59:19 -249.703443 0.198877 BFGS: 853 17:59:19 -249.703444 0.198683 BFGS: 854 17:59:20 -249.703444 0.198578 BFGS: 855 17:59:20 -249.703445 0.198553 BFGS: 856 17:59:20 -249.703445 0.198564 BFGS: 857 17:59:20 -249.703445 0.198597 BFGS: 858 17:59:20 -249.703445 0.198635 BFGS: 859 17:59:20 -249.703445 0.198674 BFGS: 860 17:59:20 -249.703445 0.198699 BFGS: 861 17:59:21 -249.703445 0.198714 BFGS: 862 17:59:21 -249.703445 0.198721 BFGS: 863 17:59:21 -249.703445 0.198728 BFGS: 864 17:59:21 -249.703446 0.198735 BFGS: 865 17:59:21 -249.703446 0.198743 BFGS: 866 17:59:21 -249.703446 0.198750 BFGS: 867 17:59:21 -249.703446 0.198756 BFGS: 868 17:59:22 -249.703446 0.198760 BFGS: 869 17:59:22 -249.703446 0.198763 BFGS: 870 17:59:22 -249.703446 0.198764 BFGS: 871 17:59:22 -249.703446 0.198765 BFGS: 872 17:59:22 -249.703446 0.198765 BFGS: 873 17:59:22 -249.703446 0.198765 BFGS: 874 17:59:23 -249.703446 0.198765 BFGS: 875 17:59:23 -249.703446 0.198765 BFGS: 876 17:59:23 -249.703446 0.198765 BFGS: 877 17:59:23 -249.703446 0.198765 BFGS: 878 17:59:23 -249.703446 0.198764 BFGS: 879 17:59:23 -249.703446 0.198764 BFGS: 880 17:59:23 -249.703446 0.198764 BFGS: 881 17:59:24 -249.703446 0.198764 BFGS: 882 17:59:24 -249.703446 0.198763 BFGS: 883 17:59:24 -249.703446 0.198763 BFGS: 884 17:59:24 -249.703446 0.198762 BFGS: 885 17:59:24 -249.703446 0.198760 BFGS: 886 17:59:24 -249.703446 0.198757 BFGS: 887 17:59:24 -249.703446 0.198752 BFGS: 888 17:59:24 -249.703447 0.198743 BFGS: 889 17:59:25 -249.703448 0.198727 BFGS: 890 17:59:25 -249.703453 0.198698 BFGS: 891 17:59:25 -249.703465 0.198645 BFGS: 892 17:59:25 -249.703497 0.198548 BFGS: 893 17:59:25 -249.703580 0.198362 BFGS: 894 17:59:25 -249.703796 0.197993 BFGS: 895 17:59:26 -249.704362 0.196744 BFGS: 896 17:59:26 -249.705840 0.194267 BFGS: 897 17:59:26 -249.709663 0.197449 BFGS: 898 17:59:26 -249.717393 0.236781 BFGS: 899 17:59:26 -249.724857 0.256745 BFGS: 900 17:59:26 -249.732545 0.268199 BFGS: 901 17:59:27 -249.740447 0.274943 BFGS: 902 17:59:27 -249.748514 0.278659 BFGS: 903 17:59:27 -249.756705 0.280224 BFGS: 904 17:59:27 -249.764982 0.280166 BFGS: 905 17:59:27 -249.773312 0.278833 BFGS: 906 17:59:27 -249.781616 0.276475 BFGS: 907 17:59:28 -249.788946 0.273088 BFGS: 908 17:59:28 -249.796412 0.269877 BFGS: 909 17:59:28 -249.803575 0.266266 BFGS: 910 17:59:28 -249.810734 0.262103 BFGS: 911 17:59:28 -249.817805 0.257507 BFGS: 912 17:59:28 -249.824808 0.252550 BFGS: 913 17:59:29 -249.831716 0.247291 BFGS: 914 17:59:29 -249.838520 0.241790 BFGS: 915 17:59:29 -249.845205 0.236090 BFGS: 916 17:59:29 -249.851763 0.230229 BFGS: 917 17:59:29 -249.858183 0.224239 BFGS: 918 17:59:29 -249.864459 0.218145 BFGS: 919 17:59:30 -249.870584 0.211970 BFGS: 920 17:59:30 -249.876367 0.203538 BFGS: 921 17:59:30 -249.884409 0.185829 BFGS: 922 17:59:30 -249.890651 0.169781 BFGS: 923 17:59:30 -249.895298 0.158628 BFGS: 924 17:59:30 -249.902085 0.139081 BFGS: 925 17:59:30 -249.905795 0.122901 BFGS: 926 17:59:31 -249.909387 0.105865 BFGS: 927 17:59:31 -249.912291 0.090837 BFGS: 928 17:59:31 -249.914794 0.075767 BFGS: 929 17:59:31 -249.916793 0.067760 BFGS: 930 17:59:31 -249.918466 0.064636 BFGS: 931 17:59:32 -249.919914 0.062952 BFGS: 932 17:59:32 -249.921241 0.063133 BFGS: 933 17:59:32 -249.922428 0.065327 BFGS: 934 17:59:32 -249.923571 0.069479 BFGS: 935 17:59:32 -249.924162 0.072965 BFGS: 936 17:59:32 -249.925093 0.077782 BFGS: 937 17:59:33 -249.926051 0.081389 BFGS: 938 17:59:33 -249.923900 0.225487 BFGS: 939 17:59:33 -249.926906 0.034151 BFGS: 940 17:59:33 -249.927317 0.034172 BFGS: 941 17:59:33 -249.927661 0.018798 BFGS: 942 17:59:33 -249.927749 0.002789 BFGS: 943 17:59:34 -249.927752 0.002664 BFGS: 944 17:59:34 -249.927754 0.001665 BFGS: 945 17:59:34 -249.927756 0.001882 BFGS: 946 17:59:34 -249.927756 0.001829 BFGS: 947 17:59:34 -249.927757 0.001267 BFGS: 948 17:59:34 -249.927757 0.000961 BFGS: 949 17:59:35 -249.927757 0.000648 BFGS: 950 17:59:35 -249.927757 0.000942 BFGS: 951 17:59:35 -249.927757 0.000617 BFGS: 952 17:59:35 -249.927757 0.000095 BFGS: 953 17:59:35 -249.927757 0.000047 BFGS: 954 17:59:35 -249.927757 0.000011 BFGS: 955 17:59:36 -249.927757 0.000003 BFGS: 956 17:59:36 -249.927757 0.000001 BFGS: 957 17:59:36 -249.927757 0.000000 BFGS: 958 17:59:36 -249.927757 0.000000 BFGS: 959 17:59:36 -249.927757 0.000000 BFGS: 960 17:59:36 -249.927757 0.000000 BFGS: 961 17:59:37 -249.927757 0.000000 Minimization converged after 961 steps. Maximum force component: 5.758798581230461e-09 eV/Angstrom Maximum stress component: 8.333790139905217e-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', '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 = [[0.13719794 0.15367525 0.16979962] [0.86280206 0.65367525 0.33020038] [0.86280206 0.84632475 0.83020038] [0.13719794 0.34632475 0.66979962] [0.24406648 0.32584943 0.33131691] [0.75593352 0.82584943 0.16868309] [0.75593352 0.67415057 0.66868309] [0.24406648 0.17415057 0.83131691] [0.38147993 0.33359673 0.33493782] [0.61852007 0.83359673 0.16506218] [0.61852007 0.66640327 0.66506218] [0.38147993 0.16640327 0.83493782] [0.46065869 0.32377266 0.60872005] [0.53934131 0.82377266 0.89127995] [0.53934131 0.67622734 0.39127995] [0.46065869 0.17622734 0.10872005] [0.57042659 0.18761239 0.75912807] [0.42957341 0.68761239 0.74087193] [0.42957341 0.81238761 0.24087193] [0.57042659 0.31238761 0.25912807] [0.49513452 0.05342236 0.79779005] [0.50486548 0.55342236 0.70220995] [0.50486548 0.94657764 0.20220995] [0.49513452 0.44657764 0.29779005] [0.36629552 0.8778455 0.38506679] [0.63370448 0.3778455 0.11493321] [0.63370448 0.1221545 0.61493321] [0.36629552 0.6221545 0.88506679] [0.16499168 0.06657182 0.3981882 ] [0.83500832 0.56657182 0.1018118 ] [0.83500832 0.93342818 0.6018118 ] [0.16499168 0.43342818 0.8981882 ] [0.10468503 0.43442146 0.24010845] [0.89531497 0.93442146 0.25989155] [0.89531497 0.56557854 0.75989155] [0.10468503 0.06557854 0.74010845] [0.96700063 0.65579742 0.26085251] [0.03299937 0.15579742 0.23914749] [0.03299937 0.34420258 0.73914749] [0.96700063 0.84420258 0.76085251] [0.9676602 0.81545562 0.15173333] [0.0323398 0.31545562 0.34826667] [0.0323398 0.18454438 0.84826667] [0.9676602 0.68454438 0.65173333] [0.12919438 0.8798667 0.32209259] [0.87080562 0.3798667 0.17790741] [0.87080562 0.1201333 0.67790741] [0.12919438 0.6201333 0.82209259] [0.20417271 0.83045523 0.2133287 ] [0.79582729 0.33045523 0.2866713 ] [0.79582729 0.16954477 0.7866713 ] [0.20417271 0.66954477 0.7133287 ] [0.2966824 0.76754858 0.46821858] [0.7033176 0.26754858 0.03178142] [0.7033176 0.23245142 0.53178142] [0.2966824 0.73245142 0.96821858] [0.35361666 0.59583501 0.481115 ] [0.64638334 0.09583501 0.018885 ] [0.64638334 0.40416499 0.518885 ] [0.35361666 0.90416499 0.981115 ] [0.24120323 0.48095101 0.45658049] [0.75879677 0.98095101 0.04341951] [0.75879677 0.51904899 0.54341951] [0.24120323 0.01904899 0.95658049]] cellpar = Cell([[18.650470540980127, 1.690651681412074e-17, -0.1585921401062443], [1.8168783115812357e-17, 13.746805293711347, -5.895591900267408e-17], [-6.212485215837141, -3.9415078335345896e-17, 8.321936123110117]]) forces = [[ 1.34612310e-09 1.05184952e-09 7.70004806e-10] [-1.34612310e-09 1.05184952e-09 -7.70004806e-10] [-1.34612310e-09 -1.05184952e-09 -7.70004806e-10] [ 1.34612310e-09 -1.05184952e-09 7.70004806e-10] [-1.37087047e-09 -1.47993157e-09 9.13661240e-10] [ 1.37087047e-09 -1.47993157e-09 -9.13661240e-10] [ 1.37087047e-09 1.47993157e-09 -9.13661240e-10] [-1.37087047e-09 1.47993157e-09 9.13661240e-10] [ 4.87824970e-10 -1.60220973e-09 1.46244575e-10] [-4.87824970e-10 -1.60220973e-09 -1.46244575e-10] [-4.87824970e-10 1.60220973e-09 -1.46244575e-10] [ 4.87824970e-10 1.60220973e-09 1.46244575e-10] [-6.95568499e-11 1.00155620e-09 -1.16232257e-09] [ 6.95568499e-11 1.00155620e-09 1.16232257e-09] [ 6.95568499e-11 -1.00155620e-09 1.16232257e-09] [-6.95568499e-11 -1.00155620e-09 -1.16232257e-09] [ 2.69237864e-09 -2.94143025e-09 -1.45192455e-09] [-2.69237864e-09 -2.94143025e-09 1.45192455e-09] [-2.69237864e-09 2.94143025e-09 1.45192455e-09] [ 2.69237864e-09 2.94143025e-09 -1.45192455e-09] [ 1.11249808e-09 9.93585471e-10 3.32598280e-09] [-1.11249808e-09 9.93585471e-10 -3.32598280e-09] [-1.11249808e-09 -9.93585471e-10 -3.32598280e-09] [ 1.11249808e-09 -9.93585471e-10 3.32598280e-09] [ 1.36689882e-10 4.05701511e-09 -5.75482064e-09] [-1.36689882e-10 4.05701511e-09 5.75482064e-09] [-1.36689882e-10 -4.05701511e-09 5.75482064e-09] [ 1.36689882e-10 -4.05701511e-09 -5.75482064e-09] [-5.69805324e-10 4.87633251e-09 -2.48393097e-09] [ 5.69805324e-10 4.87633251e-09 2.48393097e-09] [ 5.69805324e-10 -4.87633251e-09 2.48393097e-09] [-5.69805324e-10 -4.87633251e-09 -2.48393097e-09] [-8.33654437e-10 -2.95424447e-09 -9.21327573e-11] [ 8.33654437e-10 -2.95424447e-09 9.21327573e-11] [ 8.33654437e-10 2.95424447e-09 9.21327573e-11] [-8.33654437e-10 2.95424447e-09 -9.21327573e-11] [-2.82529162e-09 -4.31012970e-09 1.92432610e-10] [ 2.82529162e-09 -4.31012970e-09 -1.92432610e-10] [ 2.82529162e-09 4.31012970e-09 -1.92432610e-10] [-2.82529162e-09 4.31012970e-09 1.92432610e-10] [-4.61271727e-09 3.21543695e-10 1.34698077e-09] [ 4.61271727e-09 3.21543695e-10 -1.34698077e-09] [ 4.61271727e-09 -3.21543695e-10 -1.34698077e-09] [-4.61271727e-09 -3.21543695e-10 1.34698077e-09] [ 1.00776690e-09 5.75879858e-09 -9.12027891e-10] [-1.00776690e-09 5.75879858e-09 9.12027891e-10] [-1.00776690e-09 -5.75879858e-09 9.12027891e-10] [ 1.00776690e-09 -5.75879858e-09 -9.12027891e-10] [-2.34671985e-09 3.30102891e-09 -1.42592207e-10] [ 2.34671985e-09 3.30102891e-09 1.42592207e-10] [ 2.34671985e-09 -3.30102891e-09 1.42592207e-10] [-2.34671985e-09 -3.30102891e-09 -1.42592207e-10] [ 1.62823823e-09 1.68422294e-09 -7.35583055e-10] [-1.62823823e-09 1.68422294e-09 7.35583055e-10] [-1.62823823e-09 -1.68422294e-09 7.35583055e-10] [ 1.62823823e-09 -1.68422294e-09 -7.35583055e-10] [-1.69340471e-09 -2.40477378e-09 3.17458602e-09] [ 1.69340471e-09 -2.40477378e-09 -3.17458602e-09] [ 1.69340471e-09 2.40477378e-09 -3.17458602e-09] [-1.69340471e-09 2.40477378e-09 3.17458602e-09] [ 4.95514036e-10 -1.13048734e-09 4.97084261e-09] [-4.95514036e-10 -1.13048734e-09 -4.97084261e-09] [-4.95514036e-10 1.13048734e-09 -4.97084261e-09] [ 4.95514036e-10 1.13048734e-09 4.97084261e-09]] stress = [ 7.44165503e-11 8.33379014e-11 7.45483709e-11 8.39623645e-30 1.59269549e-11 -3.97802202e-29] energy per atom = -3.9051212092362726 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0