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 14:30:41 -37.804679 4.8286 BFGS: 1 14:30:41 -42.801084 3.6990 BFGS: 2 14:30:41 -46.844691 2.7644 BFGS: 3 14:30:41 -49.915017 2.1040 BFGS: 4 14:30:41 -52.081750 1.4783 BFGS: 5 14:30:42 -53.446247 1.0097 BFGS: 6 14:30:42 -54.319978 0.7878 BFGS: 7 14:30:42 -54.802093 0.7427 BFGS: 8 14:30:42 -55.027455 0.7194 BFGS: 9 14:30:42 -55.291887 0.7426 BFGS: 10 14:30:42 -55.639682 0.6848 BFGS: 11 14:30:42 -55.945617 0.6226 BFGS: 12 14:30:42 -56.182711 0.5542 BFGS: 13 14:30:42 -56.364814 0.6457 BFGS: 14 14:30:42 -56.532241 0.7290 BFGS: 15 14:30:42 -56.702448 0.7879 BFGS: 16 14:30:42 -56.887100 0.8135 BFGS: 17 14:30:42 -57.092063 0.8320 BFGS: 18 14:30:42 -57.317038 0.8749 BFGS: 19 14:30:42 -57.551316 0.8431 BFGS: 20 14:30:42 -57.663634 0.8304 BFGS: 21 14:30:42 -57.861763 0.7315 BFGS: 22 14:30:42 -58.225340 0.5111 BFGS: 23 14:30:42 -58.411241 0.5145 BFGS: 24 14:30:42 -58.504172 0.6009 BFGS: 25 14:30:42 -58.616780 0.6094 BFGS: 26 14:30:42 -58.735670 0.5685 BFGS: 27 14:30:42 -58.845161 0.3814 BFGS: 28 14:30:42 -58.912990 0.4193 BFGS: 29 14:30:42 -58.957874 0.4362 BFGS: 30 14:30:42 -59.081827 0.4832 BFGS: 31 14:30:42 -59.187095 0.4670 BFGS: 32 14:30:42 -59.275041 0.5779 BFGS: 33 14:30:42 -59.357446 0.6415 BFGS: 34 14:30:42 -59.451720 0.6350 BFGS: 35 14:30:43 -59.555574 0.5563 BFGS: 36 14:30:43 -59.664334 0.4189 BFGS: 37 14:30:43 -59.770544 0.5040 BFGS: 38 14:30:43 -59.865967 0.5883 BFGS: 39 14:30:43 -59.938982 0.6386 BFGS: 40 14:30:43 -60.036592 0.7617 BFGS: 41 14:30:43 -60.124601 1.0142 BFGS: 42 14:30:43 -60.311857 0.6894 BFGS: 43 14:30:43 -60.498518 0.8678 BFGS: 44 14:30:43 -60.659037 0.6945 BFGS: 45 14:30:43 -60.800339 0.5523 BFGS: 46 14:30:43 -60.911621 0.8190 BFGS: 47 14:30:43 -61.032236 0.5416 BFGS: 48 14:30:43 -61.149196 0.5343 BFGS: 49 14:30:43 -61.262845 0.5350 BFGS: 50 14:30:43 -61.370122 0.5364 BFGS: 51 14:30:43 -61.469611 0.5370 BFGS: 52 14:30:43 -61.553863 0.5157 BFGS: 53 14:30:43 -61.612319 0.5025 BFGS: 54 14:30:43 -61.681504 0.4382 BFGS: 55 14:30:43 -61.774259 0.4329 BFGS: 56 14:30:43 -61.817201 0.4029 BFGS: 57 14:30:43 -61.874708 0.3520 BFGS: 58 14:30:43 -61.903552 0.3302 BFGS: 59 14:30:43 -61.943278 0.2962 BFGS: 60 14:30:44 -61.951272 0.4519 BFGS: 61 14:30:44 -61.981409 0.2620 BFGS: 62 14:30:44 -62.011693 0.2556 BFGS: 63 14:30:44 -62.041443 0.3140 BFGS: 64 14:30:44 -62.063929 0.3358 BFGS: 65 14:30:44 -62.080067 0.3259 BFGS: 66 14:30:44 -62.107424 0.2192 BFGS: 67 14:30:44 -62.113646 0.3170 BFGS: 68 14:30:44 -62.118343 0.2521 BFGS: 69 14:30:44 -62.123085 0.2037 BFGS: 70 14:30:44 -62.127773 0.2021 BFGS: 71 14:30:44 -62.136457 0.3767 BFGS: 72 14:30:44 -62.143028 0.2644 BFGS: 73 14:30:44 -62.148962 0.1147 BFGS: 74 14:30:44 -62.150667 0.2037 BFGS: 75 14:30:44 -62.154257 0.2577 BFGS: 76 14:30:44 -62.152736 0.1545 BFGS: 77 14:30:45 -62.157811 0.2277 BFGS: 78 14:30:45 -62.153789 0.2450 BFGS: 79 14:30:45 -62.168732 0.1862 BFGS: 80 14:30:45 -62.173309 0.1998 BFGS: 81 14:30:45 -62.177121 0.2448 BFGS: 82 14:30:45 -62.184347 0.1780 BFGS: 83 14:30:45 -62.186493 0.1335 BFGS: 84 14:30:45 -62.187329 0.3256 BFGS: 85 14:30:45 -62.191476 0.1903 BFGS: 86 14:30:45 -62.195599 0.1401 BFGS: 87 14:30:45 -62.200069 0.3389 BFGS: 88 14:30:45 -62.202690 0.0827 BFGS: 89 14:30:45 -62.205931 0.1386 BFGS: 90 14:30:45 -62.207930 0.0703 BFGS: 91 14:30:45 -62.209019 0.1670 BFGS: 92 14:30:45 -62.210691 0.0613 BFGS: 93 14:30:45 -62.211645 0.0550 BFGS: 94 14:30:45 -62.212303 0.0974 BFGS: 95 14:30:46 -62.212726 0.0547 BFGS: 96 14:30:46 -62.213545 0.2549 BFGS: 97 14:30:46 -62.214710 0.1524 BFGS: 98 14:30:46 -62.215968 0.0956 BFGS: 99 14:30:46 -62.217135 0.1114 BFGS: 100 14:30:46 -62.211990 0.3859 BFGS: 101 14:30:46 -62.220121 0.1875 BFGS: 102 14:30:46 -62.220825 0.0674 BFGS: 103 14:30:46 -62.222039 0.0433 BFGS: 104 14:30:46 -62.227209 0.1126 BFGS: 105 14:30:46 -62.231530 0.1574 BFGS: 106 14:30:46 -62.235643 0.2254 BFGS: 107 14:30:46 -62.240424 0.2438 BFGS: 108 14:30:46 -62.244867 0.2750 BFGS: 109 14:30:46 -62.249168 0.2979 BFGS: 110 14:30:46 -62.254087 0.2725 BFGS: 111 14:30:46 -62.262555 0.3123 BFGS: 112 14:30:46 -62.270742 0.3222 BFGS: 113 14:30:46 -62.279522 0.3362 BFGS: 114 14:30:47 -62.287991 0.3499 BFGS: 115 14:30:47 -62.294877 0.3606 BFGS: 116 14:30:47 -62.301115 0.3710 BFGS: 117 14:30:47 -62.270593 0.4131 BFGS: 118 14:30:47 -62.303395 0.3736 BFGS: 119 14:30:47 -62.327133 0.3786 BFGS: 120 14:30:47 -62.344215 0.3926 BFGS: 121 14:30:47 -62.356322 0.4054 BFGS: 122 14:30:47 -62.369088 0.4186 BFGS: 123 14:30:47 -62.382379 0.4322 BFGS: 124 14:30:47 -62.398886 0.4455 BFGS: 125 14:30:47 -62.417690 0.4582 BFGS: 126 14:30:47 -62.433741 0.4503 BFGS: 127 14:30:47 -62.466531 0.4556 BFGS: 128 14:30:47 -62.496059 0.4614 BFGS: 129 14:30:47 -62.523025 0.4673 BFGS: 130 14:30:48 -62.547699 0.4737 BFGS: 131 14:30:48 -62.570813 0.4808 BFGS: 132 14:30:48 -62.592327 0.4883 BFGS: 133 14:30:48 -62.612804 0.4962 BFGS: 134 14:30:48 -62.632796 0.5049 BFGS: 135 14:30:48 -62.652200 0.5128 BFGS: 136 14:30:48 -62.671496 0.5203 BFGS: 137 14:30:48 -62.691277 0.5281 BFGS: 138 14:30:48 -62.711364 0.5347 BFGS: 139 14:30:48 -62.732088 0.5399 BFGS: 140 14:30:48 -62.753686 0.5431 BFGS: 141 14:30:48 -62.776555 0.5444 BFGS: 142 14:30:48 -62.801895 0.5383 BFGS: 143 14:30:48 -62.815451 0.6334 BFGS: 144 14:30:48 -62.854512 0.6224 BFGS: 145 14:30:48 -62.908344 0.5416 BFGS: 146 14:30:48 -62.933562 0.5768 BFGS: 147 14:30:48 -62.967561 0.3688 BFGS: 148 14:30:48 -62.991158 0.3702 BFGS: 149 14:30:48 -63.023690 0.3900 BFGS: 150 14:30:48 -63.044828 0.4133 BFGS: 151 14:30:48 -63.055943 0.3276 BFGS: 152 14:30:48 -63.064036 0.3207 BFGS: 153 14:30:48 -63.078917 0.3040 BFGS: 154 14:30:48 -63.089703 0.2954 BFGS: 155 14:30:48 -63.101766 0.2971 BFGS: 156 14:30:48 -63.116556 0.3161 BFGS: 157 14:30:48 -63.129363 0.3445 BFGS: 158 14:30:48 -63.142868 0.3738 BFGS: 159 14:30:48 -63.154069 0.3789 BFGS: 160 14:30:48 -63.159516 0.3603 BFGS: 161 14:30:48 -63.162340 0.5320 BFGS: 162 14:30:48 -63.173828 0.2887 BFGS: 163 14:30:48 -63.188047 0.2983 BFGS: 164 14:30:48 -63.204347 0.2981 BFGS: 165 14:30:49 -63.216306 0.2812 BFGS: 166 14:30:49 -63.230419 0.2821 BFGS: 167 14:30:49 -63.243504 0.2482 BFGS: 168 14:30:49 -63.254903 0.2350 BFGS: 169 14:30:49 -63.266148 0.2207 BFGS: 170 14:30:49 -63.276964 0.2106 BFGS: 171 14:30:49 -63.286914 0.2245 BFGS: 172 14:30:49 -63.297912 0.2846 BFGS: 173 14:30:49 -63.306609 0.2932 BFGS: 174 14:30:49 -63.313337 0.3017 BFGS: 175 14:30:49 -63.321417 0.1556 BFGS: 176 14:30:49 -63.324876 0.1598 BFGS: 177 14:30:49 -63.329393 0.2524 BFGS: 178 14:30:49 -63.334270 0.1501 BFGS: 179 14:30:49 -63.343807 0.1265 BFGS: 180 14:30:49 -63.353624 0.1107 BFGS: 181 14:30:49 -63.358260 0.1132 BFGS: 182 14:30:49 -63.361448 0.1186 BFGS: 183 14:30:49 -63.366344 0.1443 BFGS: 184 14:30:49 -63.373050 0.1689 BFGS: 185 14:30:49 -63.379302 0.5152 BFGS: 186 14:30:49 -63.383715 0.1912 BFGS: 187 14:30:49 -63.387943 0.1720 BFGS: 188 14:30:49 -63.392556 0.1518 BFGS: 189 14:30:49 -63.396139 0.1849 BFGS: 190 14:30:49 -63.402626 0.1596 BFGS: 191 14:30:49 -63.377742 0.4284 BFGS: 192 14:30:49 -63.401544 0.3401 BFGS: 193 14:30:49 -63.408249 0.3305 BFGS: 194 14:30:50 -63.409289 0.1397 BFGS: 195 14:30:50 -63.412000 0.1533 BFGS: 196 14:30:50 -63.393606 0.4172 BFGS: 197 14:30:50 -63.412355 0.1445 BFGS: 198 14:30:50 -63.413560 0.1710 BFGS: 199 14:30:50 -63.397446 0.4449 BFGS: 200 14:30:50 -63.414548 0.3631 BFGS: 201 14:30:50 -63.404837 0.2370 BFGS: 202 14:30:50 -63.410638 0.1465 BFGS: 203 14:30:50 -63.403333 0.3750 BFGS: 204 14:30:50 -63.415383 0.2516 BFGS: 205 14:30:50 -63.418287 0.1685 BFGS: 206 14:30:50 -63.407136 0.5225 BFGS: 207 14:30:50 -63.418175 0.2020 BFGS: 208 14:30:50 -63.416779 0.2258 BFGS: 209 14:30:50 -63.418595 0.1578 BFGS: 210 14:30:50 -63.411332 0.2250 BFGS: 211 14:30:50 -63.422357 0.1654 BFGS: 212 14:30:50 -63.422333 0.2283 BFGS: 213 14:30:50 -63.425161 0.1698 BFGS: 214 14:30:50 -63.429440 0.1611 BFGS: 215 14:30:50 -63.434189 0.1561 BFGS: 216 14:30:50 -63.437537 0.1596 BFGS: 217 14:30:50 -63.440142 0.1788 BFGS: 218 14:30:50 -63.442133 0.1907 BFGS: 219 14:30:50 -63.444778 0.2038 BFGS: 220 14:30:50 -63.449984 0.2175 BFGS: 221 14:30:50 -63.456854 0.2181 BFGS: 222 14:30:50 -63.463110 0.2184 BFGS: 223 14:30:50 -63.468738 0.2187 BFGS: 224 14:30:50 -63.472673 0.2371 BFGS: 225 14:30:50 -63.476301 0.1741 BFGS: 226 14:30:50 -63.477275 0.5735 BFGS: 227 14:30:51 -63.485385 0.2740 BFGS: 228 14:30:51 -63.497420 0.2755 BFGS: 229 14:30:51 -63.506269 0.2798 BFGS: 230 14:30:51 -63.513006 0.2894 BFGS: 231 14:30:51 -63.518974 0.2992 BFGS: 232 14:30:51 -63.523945 0.2974 BFGS: 233 14:30:51 -63.528230 0.2872 BFGS: 234 14:30:51 -63.531529 0.3184 BFGS: 235 14:30:51 -63.535206 0.3343 BFGS: 236 14:30:51 -63.538701 0.3476 BFGS: 237 14:30:51 -63.541976 0.3629 BFGS: 238 14:30:51 -63.545331 0.3779 BFGS: 239 14:30:51 -63.548873 0.3925 BFGS: 240 14:30:51 -63.552473 0.4070 BFGS: 241 14:30:51 -63.556500 0.4215 BFGS: 242 14:30:51 -63.560733 0.4121 BFGS: 243 14:30:51 -63.564532 0.4290 BFGS: 244 14:30:51 -63.568684 0.4493 BFGS: 245 14:30:51 -63.573270 0.4657 BFGS: 246 14:30:51 -63.578266 0.4726 BFGS: 247 14:30:51 -63.583817 0.4875 BFGS: 248 14:30:51 -63.589341 0.4426 BFGS: 249 14:30:51 -63.595644 0.4616 BFGS: 250 14:30:51 -63.601699 0.4804 BFGS: 251 14:30:51 -63.609270 0.4935 BFGS: 252 14:30:51 -63.618146 0.5084 BFGS: 253 14:30:51 -63.629503 0.5236 BFGS: 254 14:30:51 -63.642845 0.6740 BFGS: 255 14:30:51 -63.663930 0.6594 BFGS: 256 14:30:51 -63.684205 0.6229 BFGS: 257 14:30:51 -63.704789 0.8846 BFGS: 258 14:30:51 -63.717862 0.5875 BFGS: 259 14:30:51 -63.731964 0.4251 BFGS: 260 14:30:51 -63.743254 0.4337 BFGS: 261 14:30:52 -63.751382 0.5366 BFGS: 262 14:30:52 -63.759499 0.6270 BFGS: 263 14:30:52 -63.766582 0.5475 BFGS: 264 14:30:52 -63.773767 0.4368 BFGS: 265 14:30:52 -63.788794 0.8835 BFGS: 266 14:30:52 -63.798602 0.4845 BFGS: 267 14:30:52 -63.808555 0.4093 BFGS: 268 14:30:52 -63.818938 0.7642 BFGS: 269 14:30:52 -63.826655 0.4861 BFGS: 270 14:30:52 -63.835459 0.6329 BFGS: 271 14:30:52 -63.832097 0.5699 BFGS: 272 14:30:52 -63.844363 0.5808 BFGS: 273 14:30:52 -63.833859 0.4672 BFGS: 274 14:30:52 -63.848706 0.6953 BFGS: 275 14:30:52 -63.840567 0.5881 BFGS: 276 14:30:52 -63.854893 0.5625 BFGS: 277 14:30:52 -63.843184 0.5910 BFGS: 278 14:30:52 -63.859248 0.5262 BFGS: 279 14:30:52 -63.850235 0.7357 BFGS: 280 14:30:52 -63.865222 0.5523 BFGS: 281 14:30:52 -63.848867 0.4785 BFGS: 282 14:30:52 -63.870425 0.5371 BFGS: 283 14:30:52 -63.867787 0.7292 BFGS: 284 14:30:52 -63.881728 0.5463 BFGS: 285 14:30:52 -63.828035 0.7294 BFGS: 286 14:30:52 -63.881775 0.5422 BFGS: 287 14:30:52 -63.888025 0.4553 BFGS: 288 14:30:52 -63.899366 0.5025 BFGS: 289 14:30:52 -63.905967 0.5061 BFGS: 290 14:30:52 -63.913058 0.5683 BFGS: 291 14:30:52 -63.921358 0.4733 BFGS: 292 14:30:52 -63.928162 0.4546 BFGS: 293 14:30:52 -63.924455 0.5391 BFGS: 294 14:30:52 -63.930966 0.4822 BFGS: 295 14:30:53 -63.934453 0.4608 BFGS: 296 14:30:53 -63.940279 0.4604 BFGS: 297 14:30:53 -63.947608 0.4970 BFGS: 298 14:30:53 -63.957557 0.6031 BFGS: 299 14:30:53 -63.965810 0.5596 BFGS: 300 14:30:53 -63.973024 0.4952 BFGS: 301 14:30:53 -63.978028 0.5299 BFGS: 302 14:30:53 -63.988659 0.4924 BFGS: 303 14:30:53 -63.994611 0.3816 BFGS: 304 14:30:53 -63.999090 0.4991 BFGS: 305 14:30:53 -64.005480 0.5324 BFGS: 306 14:30:53 -64.011159 0.4769 BFGS: 307 14:30:53 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14:36:05 -74.522285 0.5748 BFGS: 9725 14:36:05 -74.466939 0.6189 BFGS: 9726 14:36:05 -74.517803 0.4941 BFGS: 9727 14:36:05 -74.481042 0.6748 BFGS: 9728 14:36:05 -74.522294 0.5748 BFGS: 9729 14:36:05 -74.467072 0.6187 BFGS: 9730 14:36:05 -74.517836 0.4940 BFGS: 9731 14:36:05 -74.480994 0.6749 BFGS: 9732 14:36:05 -74.522302 0.5748 BFGS: 9733 14:36:05 -74.467196 0.6185 BFGS: 9734 14:36:05 -74.517869 0.4940 BFGS: 9735 14:36:05 -74.480942 0.6751 BFGS: 9736 14:36:05 -74.522309 0.5748 BFGS: 9737 14:36:05 -74.467311 0.6182 BFGS: 9738 14:36:05 -74.517901 0.4940 BFGS: 9739 14:36:05 -74.480887 0.6752 BFGS: 9740 14:36:05 -74.522315 0.5748 BFGS: 9741 14:36:06 -74.467418 0.6180 BFGS: 9742 14:36:06 -74.517931 0.4940 BFGS: 9743 14:36:06 -74.480828 0.6753 BFGS: 9744 14:36:06 -74.522320 0.5748 BFGS: 9745 14:36:06 -74.467517 0.6178 BFGS: 9746 14:36:06 -74.517961 0.4940 BFGS: 9747 14:36:06 -74.480927 0.7425 BFGS: 9748 14:36:06 -74.524832 0.5698 BFGS: 9749 14:36:06 -74.497907 0.5439 BFGS: 9750 14:36:06 -74.521772 0.4844 BFGS: 9751 14:36:06 -74.482108 0.6696 BFGS: 9752 14:36:06 -74.520966 0.5785 BFGS: 9753 14:36:06 -74.468374 0.6164 BFGS: 9754 14:36:06 -74.518676 0.4925 BFGS: 9755 14:36:06 -74.480777 0.6755 BFGS: 9756 14:36:06 -74.522082 0.5756 BFGS: 9757 14:36:06 -74.467222 0.6191 BFGS: 9758 14:36:06 -74.518328 0.4928 BFGS: 9759 14:36:06 -74.484173 0.6678 BFGS: 9760 14:36:06 -74.523254 0.5729 BFGS: 9761 14:36:06 -74.467809 0.6178 BFGS: 9762 14:36:06 -74.517984 0.4937 BFGS: 9763 14:36:06 -74.484008 0.6681 BFGS: 9764 14:36:06 -74.523363 0.5727 BFGS: 9765 14:36:06 -74.468057 0.6169 BFGS: 9766 14:36:06 -74.518002 0.4936 BFGS: 9767 14:36:06 -74.483941 0.6684 BFGS: 9768 14:36:06 -74.523368 0.5728 BFGS: 9769 14:36:06 -74.468244 0.6161 BFGS: 9770 14:36:06 -74.518050 0.4934 BFGS: 9771 14:36:06 -74.483908 0.6687 BFGS: 9772 14:36:07 -74.523372 0.5729 BFGS: 9773 14:36:07 -74.468397 0.6155 BFGS: 9774 14:36:07 -74.518094 0.4933 BFGS: 9775 14:36:07 -74.483891 0.6690 BFGS: 9776 14:36:07 -74.523380 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9803 14:36:08 -74.483947 0.6706 BFGS: 9804 14:36:08 -74.523496 0.5734 BFGS: 9805 14:36:08 -74.468988 0.6134 BFGS: 9806 14:36:08 -74.518334 0.4926 BFGS: 9807 14:36:08 -74.483968 0.6708 BFGS: 9808 14:36:08 -74.523516 0.5734 BFGS: 9809 14:36:08 -74.469019 0.6134 BFGS: 9810 14:36:08 -74.518357 0.4926 BFGS: 9811 14:36:08 -74.483990 0.6709 BFGS: 9812 14:36:08 -74.523536 0.5734 BFGS: 9813 14:36:08 -74.469045 0.6134 BFGS: 9814 14:36:08 -74.518380 0.4925 BFGS: 9815 14:36:08 -74.484013 0.6711 BFGS: 9816 14:36:08 -74.523558 0.5734 BFGS: 9817 14:36:08 -74.469068 0.6134 BFGS: 9818 14:36:08 -74.518402 0.4925 BFGS: 9819 14:36:08 -74.484037 0.6712 BFGS: 9820 14:36:08 -74.523579 0.5735 BFGS: 9821 14:36:08 -74.469087 0.6134 BFGS: 9822 14:36:08 -74.518424 0.4924 BFGS: 9823 14:36:08 -74.484061 0.6713 BFGS: 9824 14:36:08 -74.523601 0.5735 BFGS: 9825 14:36:08 -74.469104 0.6134 BFGS: 9826 14:36:08 -74.518224 0.4935 BFGS: 9827 14:36:08 -74.481706 0.6744 BFGS: 9828 14:36:08 -74.522810 0.5751 BFGS: 9829 14:36:08 -74.466783 0.6189 BFGS: 9830 14:36:08 -74.518288 0.4934 BFGS: 9831 14:36:08 -74.481990 0.6735 BFGS: 9832 14:36:08 -74.522861 0.5750 BFGS: 9833 14:36:08 -74.466406 0.6201 BFGS: 9834 14:36:08 -74.518244 0.4936 BFGS: 9835 14:36:09 -74.482051 0.6734 BFGS: 9836 14:36:09 -74.522919 0.5748 BFGS: 9837 14:36:09 -74.466484 0.6203 BFGS: 9838 14:36:09 -74.518251 0.4937 BFGS: 9839 14:36:09 -74.482058 0.6735 BFGS: 9840 14:36:09 -74.522950 0.5747 BFGS: 9841 14:36:09 -74.466647 0.6201 BFGS: 9842 14:36:09 -74.518280 0.4937 BFGS: 9843 14:36:09 -74.482045 0.6736 BFGS: 9844 14:36:09 -74.522971 0.5746 BFGS: 9845 14:36:09 -74.466827 0.6199 BFGS: 9846 14:36:09 -74.518316 0.4937 BFGS: 9847 14:36:09 -74.482021 0.6737 BFGS: 9848 14:36:09 -74.522986 0.5745 BFGS: 9849 14:36:09 -74.467006 0.6197 BFGS: 9850 14:36:09 -74.518353 0.4937 BFGS: 9851 14:36:09 -74.481992 0.6739 BFGS: 9852 14:36:09 -74.522999 0.5745 BFGS: 9853 14:36:09 -74.467177 0.6194 BFGS: 9854 14:36:09 -74.518390 0.4937 BFGS: 9855 14:36:09 -74.481958 0.6740 BFGS: 9856 14:36:09 -74.523011 0.5745 BFGS: 9857 14:36:09 -74.467339 0.6192 BFGS: 9858 14:36:09 -74.518427 0.4937 BFGS: 9859 14:36:09 -74.481922 0.6742 BFGS: 9860 14:36:09 -74.523022 0.5744 BFGS: 9861 14:36:09 -74.467490 0.6189 BFGS: 9862 14:36:09 -74.518462 0.4937 BFGS: 9863 14:36:09 -74.481883 0.6743 BFGS: 9864 14:36:09 -74.523032 0.5744 BFGS: 9865 14:36:09 -74.467632 0.6187 BFGS: 9866 14:36:10 -74.518497 0.4936 BFGS: 9867 14:36:10 -74.481841 0.6744 BFGS: 9868 14:36:10 -74.523041 0.5744 BFGS: 9869 14:36:10 -74.467765 0.6184 BFGS: 9870 14:36:10 -74.518530 0.4936 BFGS: 9871 14:36:10 -74.481796 0.6746 BFGS: 9872 14:36:10 -74.523049 0.5744 BFGS: 9873 14:36:10 -74.467889 0.6182 BFGS: 9874 14:36:10 -74.518563 0.4936 BFGS: 9875 14:36:10 -74.481748 0.6747 BFGS: 9876 14:36:10 -74.523057 0.5744 BFGS: 9877 14:36:10 -74.468004 0.6180 BFGS: 9878 14:36:10 -74.518594 0.4936 BFGS: 9879 14:36:10 -74.481697 0.6748 BFGS: 9880 14:36:10 -74.523064 0.5744 BFGS: 9881 14:36:10 -74.468101 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14:36:12 -74.518948 0.4924 BFGS: 9935 14:36:12 -74.484649 0.6700 BFGS: 9936 14:36:12 -74.524194 0.5729 BFGS: 9937 14:36:12 -74.469579 0.6135 BFGS: 9938 14:36:12 -74.518975 0.4923 BFGS: 9939 14:36:12 -74.484665 0.6702 BFGS: 9940 14:36:12 -74.524213 0.5729 BFGS: 9941 14:36:12 -74.469623 0.6134 BFGS: 9942 14:36:12 -74.519000 0.4923 BFGS: 9943 14:36:12 -74.484683 0.6703 BFGS: 9944 14:36:12 -74.524233 0.5730 BFGS: 9945 14:36:12 -74.469661 0.6133 BFGS: 9946 14:36:12 -74.519024 0.4922 BFGS: 9947 14:36:12 -74.484703 0.6705 BFGS: 9948 14:36:12 -74.524253 0.5730 BFGS: 9949 14:36:12 -74.469692 0.6132 BFGS: 9950 14:36:12 -74.519048 0.4922 BFGS: 9951 14:36:12 -74.484724 0.6707 BFGS: 9952 14:36:12 -74.524274 0.5730 BFGS: 9953 14:36:12 -74.469720 0.6132 BFGS: 9954 14:36:12 -74.519070 0.4921 BFGS: 9955 14:36:12 -74.484747 0.6708 BFGS: 9956 14:36:12 -74.524295 0.5730 BFGS: 9957 14:36:12 -74.469743 0.6132 BFGS: 9958 14:36:12 -74.519092 0.4921 BFGS: 9959 14:36:13 -74.484771 0.6710 BFGS: 9960 14:36:13 -74.524316 0.5730 BFGS: 9961 14:36:13 -74.469764 0.6132 BFGS: 9962 14:36:13 -74.518894 0.4932 BFGS: 9963 14:36:13 -74.482415 0.6742 BFGS: 9964 14:36:13 -74.523531 0.5747 BFGS: 9965 14:36:13 -74.467584 0.6184 BFGS: 9966 14:36:13 -74.518973 0.4930 BFGS: 9967 14:36:13 -74.482698 0.6733 BFGS: 9968 14:36:13 -74.523576 0.5746 BFGS: 9969 14:36:13 -74.467206 0.6196 BFGS: 9970 14:36:13 -74.518931 0.4932 BFGS: 9971 14:36:13 -74.482761 0.6731 BFGS: 9972 14:36:13 -74.523633 0.5744 BFGS: 9973 14:36:13 -74.467271 0.6198 BFGS: 9974 14:36:13 -74.518937 0.4933 BFGS: 9975 14:36:13 -74.482769 0.6732 BFGS: 9976 14:36:13 -74.523665 0.5743 BFGS: 9977 14:36:13 -74.467423 0.6197 BFGS: 9978 14:36:13 -74.518964 0.4933 BFGS: 9979 14:36:13 -74.482756 0.6733 BFGS: 9980 14:36:13 -74.523685 0.5742 BFGS: 9981 14:36:13 -74.467593 0.6195 BFGS: 9982 14:36:13 -74.518999 0.4933 BFGS: 9983 14:36:13 -74.482733 0.6734 BFGS: 9984 14:36:13 -74.523700 0.5741 BFGS: 9985 14:36:13 -74.467764 0.6193 BFGS: 9986 14:36:13 -74.519035 0.4933 BFGS: 9987 14:36:13 -74.482704 0.6736 BFGS: 9988 14:36:13 -74.523713 0.5741 BFGS: 9989 14:36:13 -74.467929 0.6190 BFGS: 9990 14:36:14 -74.519071 0.4933 BFGS: 9991 14:36:14 -74.482671 0.6737 BFGS: 9992 14:36:14 -74.523725 0.5741 BFGS: 9993 14:36:14 -74.468084 0.6188 BFGS: 9994 14:36:14 -74.519107 0.4933 BFGS: 9995 14:36:14 -74.482635 0.6739 BFGS: 9996 14:36:14 -74.523736 0.5740 BFGS: 9997 14:36:14 -74.468230 0.6185 BFGS: 9998 14:36:14 -74.519142 0.4933 BFGS: 9999 14:36:14 -74.482597 0.6740 BFGS: 10000 14:36:14 -74.523746 0.5740 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.4624260931926015 eV/Angstrom Maximum stress component: 0.009188989160696541 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 = [[3.93956426e-01 7.42208384e-01 4.60883018e-01] [6.06043574e-01 2.42208384e-01 3.91169818e-02] [6.06043574e-01 2.57791616e-01 5.39116982e-01] [3.93956426e-01 7.57791616e-01 9.60883018e-01] [6.01782033e-01 9.98098616e-01 7.89269993e-01] [3.98217967e-01 4.98098616e-01 7.10730007e-01] [3.98217967e-01 1.90138426e-03 2.10730007e-01] [6.01782033e-01 5.01901384e-01 2.89269993e-01] [1.93961124e-01 5.01059421e-01 6.49904391e-01] [8.06038876e-01 1.05942059e-03 8.50095609e-01] [8.06038876e-01 4.98940579e-01 3.50095609e-01] [1.93961124e-01 9.98940579e-01 1.49904391e-01] [1.91357039e-01 7.47117500e-01 3.95567037e-01] [8.08642961e-01 2.47117500e-01 1.04432963e-01] [8.08642961e-01 2.52882500e-01 6.04432963e-01] [1.91357039e-01 7.52882500e-01 8.95567037e-01] [1.92520752e-01 4.95328141e-01 1.53517520e-01] [8.07479248e-01 9.95328141e-01 3.46482480e-01] [8.07479248e-01 5.04671859e-01 8.46482480e-01] [1.92520752e-01 4.67185948e-03 6.53517520e-01] [6.05286564e-01 9.99472995e-01 2.89392718e-01] [3.94713436e-01 4.99472995e-01 2.10607282e-01] [3.94713436e-01 5.27005142e-04 7.10607282e-01] [6.05286564e-01 5.00527005e-01 7.89392718e-01] [6.02069231e-01 7.53121204e-01 4.39287494e-02] [3.97930769e-01 2.53121204e-01 4.56071251e-01] [3.97930769e-01 2.46878796e-01 9.56071251e-01] [6.02069231e-01 7.46878796e-01 5.43928749e-01] [8.07771166e-01 7.49091946e-01 9.79158615e-02] [1.92228834e-01 2.49091946e-01 4.02084138e-01] [1.92228834e-01 2.50908054e-01 9.02084138e-01] [8.07771166e-01 7.50908054e-01 5.97915862e-01]] cellpar = Cell([[14.001584842561494, -1.6863254056877384e-16, -3.1938084508657187], [2.9822905442218437e-16, 8.420141332191015, 1.9762168567706998e-16], [0.28790861860024347, 1.6731686004778537e-16, 8.43831818552214]]) forces = [[ 0.36204731 0.46242609 0.06266938] [-0.36204731 0.46242609 -0.06266938] [-0.36204731 -0.46242609 -0.06266938] [ 0.36204731 -0.46242609 0.06266938] [ 0.38120384 0.08908341 -0.2484799 ] [-0.38120384 0.08908341 0.2484799 ] [-0.38120384 -0.08908341 0.2484799 ] [ 0.38120384 -0.08908341 -0.2484799 ] [-0.07493229 -0.03287383 -0.00397531] [ 0.07493229 -0.03287383 0.00397531] [ 0.07493229 0.03287383 0.00397531] [-0.07493229 0.03287383 -0.00397531] [-0.23580116 0.10710321 0.15741946] [ 0.23580116 0.10710321 -0.15741946] [ 0.23580116 -0.10710321 -0.15741946] [-0.23580116 -0.10710321 0.15741946] [-0.19623775 0.18938095 -0.23788641] [ 0.19623775 0.18938095 0.23788641] [ 0.19623775 -0.18938095 0.23788641] [-0.19623775 -0.18938095 -0.23788641] [ 0.05798464 0.0106888 0.11766283] [-0.05798464 0.0106888 -0.11766283] [-0.05798464 -0.0106888 -0.11766283] [ 0.05798464 -0.0106888 0.11766283] [ 0.07020904 -0.23129755 -0.43639627] [-0.07020904 -0.23129755 0.43639627] [-0.07020904 0.23129755 0.43639627] [ 0.07020904 0.23129755 -0.43639627] [-0.0209536 0.01953435 0.12094153] [ 0.0209536 0.01953435 -0.12094153] [ 0.0209536 -0.01953435 -0.12094153] [-0.0209536 -0.01953435 0.12094153]] stress = [-9.18898916e-03 -1.29166599e-03 8.62803142e-04 3.83759554e-21 9.09789662e-05 3.09697864e-19] energy per atom = -2.3288670639241498 =============================================== ==== 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 14:36:16 -37.690629 4.1083 BFGS: 1 14:36:16 -43.421767 3.1900 BFGS: 2 14:36:16 -47.778011 2.3678 BFGS: 3 14:36:16 -50.910824 1.7149 BFGS: 4 14:36:16 -52.955402 1.1677 BFGS: 5 14:36:16 -54.140496 0.7286 BFGS: 6 14:36:16 -54.704228 0.4323 BFGS: 7 14:36:16 -54.896481 0.6012 BFGS: 8 14:36:16 -55.061397 0.7869 BFGS: 9 14:36:16 -55.334411 1.0016 BFGS: 10 14:36:16 -55.642063 1.1855 BFGS: 11 14:36:16 -55.955135 1.2879 BFGS: 12 14:36:16 -56.270537 1.3530 BFGS: 13 14:36:16 -56.630176 1.3858 BFGS: 14 14:36:16 -56.945348 1.3864 BFGS: 15 14:36:16 -57.308986 1.3191 BFGS: 16 14:36:16 -57.646805 1.1870 BFGS: 17 14:36:16 -57.972702 1.0532 BFGS: 18 14:36:16 -58.268553 0.9103 BFGS: 19 14:36:16 -58.542228 0.8511 BFGS: 20 14:36:16 -58.814294 0.7889 BFGS: 21 14:36:16 -59.089984 0.6181 BFGS: 22 14:36:16 -59.484406 0.5903 BFGS: 23 14:36:16 -59.796704 0.5492 BFGS: 24 14:36:16 -60.006274 0.5568 BFGS: 25 14:36:16 -60.206868 0.7487 BFGS: 26 14:36:17 -60.407758 0.7540 BFGS: 27 14:36:17 -60.633034 0.7406 BFGS: 28 14:36:17 -60.875144 0.5331 BFGS: 29 14:36:17 -61.045353 0.5433 BFGS: 30 14:36:17 -61.207127 0.4907 BFGS: 31 14:36:17 -61.305282 0.5656 BFGS: 32 14:36:17 -61.417836 0.5752 BFGS: 33 14:36:17 -61.519276 0.5802 BFGS: 34 14:36:17 -61.611760 0.5767 BFGS: 35 14:36:17 -61.696461 0.5619 BFGS: 36 14:36:17 -61.773826 0.5336 BFGS: 37 14:36:17 -61.844547 0.4904 BFGS: 38 14:36:17 -61.909371 0.4327 BFGS: 39 14:36:17 -61.970203 0.3649 BFGS: 40 14:36:17 -62.029618 0.3632 BFGS: 41 14:36:17 -62.091156 0.4148 BFGS: 42 14:36:17 -62.140261 0.4218 BFGS: 43 14:36:17 -62.184181 0.4144 BFGS: 44 14:36:17 -62.252416 0.4039 BFGS: 45 14:36:17 -62.327624 0.3966 BFGS: 46 14:36:17 -62.398825 0.4067 BFGS: 47 14:36:17 -62.465730 0.3921 BFGS: 48 14:36:17 -62.523413 0.4086 BFGS: 49 14:36:17 -62.577051 0.4044 BFGS: 50 14:36:17 -62.614963 0.4225 BFGS: 51 14:36:17 -62.656089 0.4539 BFGS: 52 14:36:17 -62.695197 0.4391 BFGS: 53 14:36:17 -62.725714 0.4730 BFGS: 54 14:36:17 -62.755611 0.4347 BFGS: 55 14:36:17 -62.787170 0.4558 BFGS: 56 14:36:17 -62.816870 0.4557 BFGS: 57 14:36:17 -62.845588 0.4508 BFGS: 58 14:36:17 -62.873585 0.4491 BFGS: 59 14:36:17 -62.902333 0.4467 BFGS: 60 14:36:17 -62.931377 0.6051 BFGS: 61 14:36:17 -62.981113 0.4784 BFGS: 62 14:36:18 -63.023623 0.4631 BFGS: 63 14:36:18 -63.068800 0.4428 BFGS: 64 14:36:18 -63.116344 0.4244 BFGS: 65 14:36:18 -63.165915 0.4145 BFGS: 66 14:36:18 -63.217088 0.3984 BFGS: 67 14:36:18 -63.268371 0.3684 BFGS: 68 14:36:18 -63.308611 0.3629 BFGS: 69 14:36:18 -63.358677 0.3345 BFGS: 70 14:36:18 -63.406729 0.2989 BFGS: 71 14:36:18 -63.447236 0.2998 BFGS: 72 14:36:18 -63.495409 0.3126 BFGS: 73 14:36:18 -63.542524 0.5228 BFGS: 74 14:36:18 -63.571935 0.3673 BFGS: 75 14:36:18 -63.621377 0.4105 BFGS: 76 14:36:18 -63.702484 0.6347 BFGS: 77 14:36:18 -63.786614 0.5953 BFGS: 78 14:36:18 -63.878070 0.5564 BFGS: 79 14:36:18 -63.961175 0.7460 BFGS: 80 14:36:18 -64.054137 0.6196 BFGS: 81 14:36:18 -64.145840 0.5485 BFGS: 82 14:36:18 -64.241787 0.5871 BFGS: 83 14:36:18 -64.349920 0.6451 BFGS: 84 14:36:18 -64.476668 0.6929 BFGS: 85 14:36:18 -64.623814 0.7229 BFGS: 86 14:36:18 -64.768125 0.7432 BFGS: 87 14:36:18 -64.915172 0.7473 BFGS: 88 14:36:18 -65.063619 0.7219 BFGS: 89 14:36:18 -65.203440 0.6734 BFGS: 90 14:36:18 -65.329415 0.6174 BFGS: 91 14:36:18 -65.444182 0.5597 BFGS: 92 14:36:18 -65.550589 0.5017 BFGS: 93 14:36:18 -65.642499 0.4635 BFGS: 94 14:36:18 -65.744541 0.4495 BFGS: 95 14:36:18 -65.825146 0.4351 BFGS: 96 14:36:19 -65.919053 0.4251 BFGS: 97 14:36:19 -66.023568 0.4186 BFGS: 98 14:36:19 -66.151046 0.4178 BFGS: 99 14:36:19 -66.283484 0.4286 BFGS: 100 14:36:19 -66.395528 0.4417 BFGS: 101 14:36:19 -66.486060 0.4537 BFGS: 102 14:36:19 -66.567418 0.4581 BFGS: 103 14:36:19 -66.643797 0.4702 BFGS: 104 14:36:19 -66.708332 0.4706 BFGS: 105 14:36:19 -66.769034 0.4417 BFGS: 106 14:36:19 -66.832745 0.4387 BFGS: 107 14:36:19 -66.895863 0.4363 BFGS: 108 14:36:19 -66.952069 0.4919 BFGS: 109 14:36:19 -67.006601 0.4791 BFGS: 110 14:36:19 -67.053130 0.4025 BFGS: 111 14:36:19 -67.099914 0.3825 BFGS: 112 14:36:19 -67.145170 0.3666 BFGS: 113 14:36:19 -67.188469 0.3626 BFGS: 114 14:36:19 -67.232386 0.3407 BFGS: 115 14:36:19 -67.280795 0.3495 BFGS: 116 14:36:19 -67.332311 0.4097 BFGS: 117 14:36:19 -67.378863 0.3481 BFGS: 118 14:36:19 -67.427010 0.4331 BFGS: 119 14:36:19 -67.472641 0.3513 BFGS: 120 14:36:19 -67.517701 0.3471 BFGS: 121 14:36:19 -67.559865 0.3437 BFGS: 122 14:36:19 -67.600903 0.3438 BFGS: 123 14:36:19 -67.641379 0.3409 BFGS: 124 14:36:19 -67.682525 0.3331 BFGS: 125 14:36:19 -67.719734 0.3170 BFGS: 126 14:36:19 -67.754434 0.2811 BFGS: 127 14:36:19 -67.779301 0.2488 BFGS: 128 14:36:20 -67.800366 0.2278 BFGS: 129 14:36:20 -67.827287 0.2046 BFGS: 130 14:36:20 -67.857171 0.2339 BFGS: 131 14:36:20 -67.883201 0.2566 BFGS: 132 14:36:20 -67.918972 0.2354 BFGS: 133 14:36:20 -67.954171 0.2262 BFGS: 134 14:36:20 -67.985363 0.2310 BFGS: 135 14:36:20 -68.013782 0.2458 BFGS: 136 14:36:20 -68.041208 0.2560 BFGS: 137 14:36:20 -68.067710 0.2647 BFGS: 138 14:36:20 -68.093386 0.2714 BFGS: 139 14:36:20 -68.117506 0.2754 BFGS: 140 14:36:20 -68.138429 0.2769 BFGS: 141 14:36:20 -68.156183 0.2762 BFGS: 142 14:36:20 -68.171730 0.2729 BFGS: 143 14:36:20 -68.185250 0.2672 BFGS: 144 14:36:20 -68.197416 0.2590 BFGS: 145 14:36:20 -68.209007 0.2486 BFGS: 146 14:36:20 -68.220719 0.2363 BFGS: 147 14:36:20 -68.233290 0.2227 BFGS: 148 14:36:20 -68.247128 0.2085 BFGS: 149 14:36:20 -68.262163 0.2002 BFGS: 150 14:36:20 -68.278769 0.2091 BFGS: 151 14:36:20 -68.296688 0.2122 BFGS: 152 14:36:20 -68.315104 0.1834 BFGS: 153 14:36:20 -68.330794 0.2469 BFGS: 154 14:36:20 -68.347080 0.2429 BFGS: 155 14:36:20 -68.364067 0.2634 BFGS: 156 14:36:20 -68.376733 0.2357 BFGS: 157 14:36:20 -68.390795 0.1555 BFGS: 158 14:36:20 -68.403416 0.2156 BFGS: 159 14:36:21 -68.417318 0.1983 BFGS: 160 14:36:21 -68.430950 0.1621 BFGS: 161 14:36:21 -68.443239 0.1666 BFGS: 162 14:36:21 -68.455621 0.1693 BFGS: 163 14:36:21 -68.467378 0.1706 BFGS: 164 14:36:21 -68.478631 0.1714 BFGS: 165 14:36:21 -68.489566 0.1718 BFGS: 166 14:36:21 -68.499707 0.1810 BFGS: 167 14:36:21 -68.509570 0.2809 BFGS: 168 14:36:21 -68.518585 0.1699 BFGS: 169 14:36:21 -68.526240 0.2117 BFGS: 170 14:36:21 -68.533235 0.2296 BFGS: 171 14:36:21 -68.540071 0.1812 BFGS: 172 14:36:21 -68.546861 0.1487 BFGS: 173 14:36:21 -68.553897 0.1524 BFGS: 174 14:36:21 -68.562128 0.1837 BFGS: 175 14:36:21 -68.569236 0.1722 BFGS: 176 14:36:21 -68.582963 0.2337 BFGS: 177 14:36:21 -68.590805 0.1581 BFGS: 178 14:36:21 -68.596478 0.1636 BFGS: 179 14:36:21 -68.601033 0.1145 BFGS: 180 14:36:21 -68.606494 0.1105 BFGS: 181 14:36:21 -68.614106 0.1636 BFGS: 182 14:36:21 -68.622085 0.2135 BFGS: 183 14:36:21 -68.631360 0.2052 BFGS: 184 14:36:21 -68.640504 0.2206 BFGS: 185 14:36:21 -68.648739 0.2143 BFGS: 186 14:36:21 -68.656744 0.1924 BFGS: 187 14:36:21 -68.662898 0.1685 BFGS: 188 14:36:21 -68.667844 0.1483 BFGS: 189 14:36:21 -68.671771 0.1684 BFGS: 190 14:36:22 -68.670380 0.2236 BFGS: 191 14:36:22 -68.674802 0.1811 BFGS: 192 14:36:22 -68.673550 0.1420 BFGS: 193 14:36:22 -68.675562 0.1639 BFGS: 194 14:36:22 -68.659740 0.2714 BFGS: 195 14:36:22 -68.676200 0.1157 BFGS: 196 14:36:22 -68.678536 0.0910 BFGS: 197 14:36:22 -68.678635 0.1792 BFGS: 198 14:36:22 -68.680722 0.0647 BFGS: 199 14:36:22 -68.683025 0.2048 BFGS: 200 14:36:22 -68.683806 0.1897 BFGS: 201 14:36:22 -68.686247 0.0396 BFGS: 202 14:36:22 -68.687362 0.0376 BFGS: 203 14:36:22 -68.688319 0.0486 BFGS: 204 14:36:22 -68.688587 0.0434 BFGS: 205 14:36:22 -68.689180 0.0312 BFGS: 206 14:36:22 -68.689738 0.0309 BFGS: 207 14:36:22 -68.690341 0.0462 BFGS: 208 14:36:22 -68.690755 0.0599 BFGS: 209 14:36:22 -68.691169 0.0617 BFGS: 210 14:36:22 -68.691718 0.0454 BFGS: 211 14:36:22 -68.692385 0.0262 BFGS: 212 14:36:22 -68.692957 0.0228 BFGS: 213 14:36:22 -68.693362 0.0313 BFGS: 214 14:36:22 -68.693613 0.0305 BFGS: 215 14:36:22 -68.693900 0.0371 BFGS: 216 14:36:22 -68.694383 0.0303 BFGS: 217 14:36:22 -68.695120 0.0349 BFGS: 218 14:36:22 -68.696124 0.0362 BFGS: 219 14:36:22 -68.697246 0.0392 BFGS: 220 14:36:22 -68.698363 0.0339 BFGS: 221 14:36:22 -68.699301 0.0439 BFGS: 222 14:36:23 -68.700061 0.0521 BFGS: 223 14:36:23 -68.700570 0.0291 BFGS: 224 14:36:23 -68.701085 0.0358 BFGS: 225 14:36:23 -68.701698 0.0405 BFGS: 226 14:36:23 -68.702776 0.0412 BFGS: 227 14:36:23 -68.704048 0.0386 BFGS: 228 14:36:23 -68.705253 0.0377 BFGS: 229 14:36:23 -68.706002 0.0324 BFGS: 230 14:36:23 -68.706296 0.0297 BFGS: 231 14:36:23 -68.706515 0.0264 BFGS: 232 14:36:23 -68.706777 0.0248 BFGS: 233 14:36:23 -68.707359 0.0263 BFGS: 234 14:36:23 -68.708235 0.0239 BFGS: 235 14:36:23 -68.709053 0.0353 BFGS: 236 14:36:23 -68.709355 0.0258 BFGS: 237 14:36:23 -68.709511 0.0271 BFGS: 238 14:36:23 -68.709644 0.0212 BFGS: 239 14:36:23 -68.709991 0.0215 BFGS: 240 14:36:23 -68.710590 0.0254 BFGS: 241 14:36:23 -68.711266 0.0197 BFGS: 242 14:36:23 -68.711774 0.0267 BFGS: 243 14:36:23 -68.712065 0.0190 BFGS: 244 14:36:23 -68.712126 0.0256 BFGS: 245 14:36:23 -68.712155 0.0247 BFGS: 246 14:36:23 -68.712234 0.0276 BFGS: 247 14:36:23 -68.712360 0.0232 BFGS: 248 14:36:23 -68.712535 0.0271 BFGS: 249 14:36:23 -68.712667 0.0123 BFGS: 250 14:36:23 -68.712722 0.0091 BFGS: 251 14:36:23 -68.712745 0.0115 BFGS: 252 14:36:23 -68.712774 0.0133 BFGS: 253 14:36:24 -68.712836 0.0231 BFGS: 254 14:36:24 -68.712937 0.0226 BFGS: 255 14:36:24 -68.713045 0.0224 BFGS: 256 14:36:24 -68.713098 0.0072 BFGS: 257 14:36:24 -68.713109 0.0040 BFGS: 258 14:36:24 -68.713111 0.0039 BFGS: 259 14:36:24 -68.713113 0.0038 BFGS: 260 14:36:24 -68.713119 0.0056 BFGS: 261 14:36:24 -68.713129 0.0074 BFGS: 262 14:36:24 -68.713142 0.0075 BFGS: 263 14:36:24 -68.713150 0.0037 BFGS: 264 14:36:24 -68.713152 0.0017 BFGS: 265 14:36:24 -68.713152 0.0018 BFGS: 266 14:36:24 -68.713152 0.0020 BFGS: 267 14:36:24 -68.713153 0.0025 BFGS: 268 14:36:24 -68.713154 0.0032 BFGS: 269 14:36:24 -68.713157 0.0041 BFGS: 270 14:36:24 -68.713160 0.0039 BFGS: 271 14:36:24 -68.713162 0.0024 BFGS: 272 14:36:24 -68.713163 0.0011 BFGS: 273 14:36:24 -68.713163 0.0010 BFGS: 274 14:36:24 -68.713163 0.0009 BFGS: 275 14:36:24 -68.713164 0.0012 BFGS: 276 14:36:24 -68.713165 0.0021 BFGS: 277 14:36:24 -68.713167 0.0024 BFGS: 278 14:36:24 -68.713168 0.0016 BFGS: 279 14:36:24 -68.713169 0.0005 BFGS: 280 14:36:24 -68.713169 0.0002 BFGS: 281 14:36:24 -68.713169 0.0001 BFGS: 282 14:36:24 -68.713169 0.0001 BFGS: 283 14:36:24 -68.713169 0.0001 BFGS: 284 14:36:25 -68.713169 0.0002 BFGS: 285 14:36:25 -68.713169 0.0002 BFGS: 286 14:36:25 -68.713169 0.0001 BFGS: 287 14:36:25 -68.713169 0.0000 BFGS: 288 14:36:25 -68.713169 0.0000 BFGS: 289 14:36:25 -68.713169 0.0000 BFGS: 290 14:36:25 -68.713169 0.0000 BFGS: 291 14:36:25 -68.713169 0.0001 BFGS: 292 14:36:25 -68.713169 0.0001 BFGS: 293 14:36:25 -68.713169 0.0001 BFGS: 294 14:36:25 -68.713169 0.0000 BFGS: 295 14:36:25 -68.713169 0.0000 BFGS: 296 14:36:25 -68.713169 0.0000 BFGS: 297 14:36:25 -68.713169 0.0000 BFGS: 298 14:36:25 -68.713169 0.0000 BFGS: 299 14:36:25 -68.713169 0.0000 Minimization converged after 299 steps. Maximum force component: 1.7542784953349946e-09 eV/Angstrom Maximum stress component: 5.80050755323871e-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 4.10057958e-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] [8.57847997e-01 3.69332778e-01 8.75729850e-01] [1.42152003e-01 8.69332778e-01 6.24270150e-01] [1.42152003e-01 6.30667222e-01 1.24270150e-01] [8.57847997e-01 1.30667222e-01 3.75729850e-01] [1.81117062e-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] [1.81117062e-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 9.83069855e-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([[11.19999892247387, -2.3548832940161045e-17, -0.3307934391150234], [-1.989698554457352e-17, 8.773089767187031, 4.489421539378407e-17], [-11.707260541680512, 6.383488561292502e-17, 9.702375941106743]]) forces = [[-2.65140286e-10 2.96080011e-10 5.90124485e-10] [ 2.65140286e-10 2.96080011e-10 -5.90124485e-10] [ 2.65140286e-10 -2.96080011e-10 -5.90124485e-10] [-2.65140286e-10 -2.96080011e-10 5.90124485e-10] [ 5.72098610e-10 -1.15733606e-09 3.90415143e-11] [-5.72098610e-10 -1.15733606e-09 -3.90415143e-11] [-5.72098610e-10 1.15733606e-09 -3.90415143e-11] [ 5.72098610e-10 1.15733606e-09 3.90415143e-11] [ 1.75427850e-09 4.51814482e-10 3.97439849e-10] [-1.75427850e-09 4.51814482e-10 -3.97439849e-10] [-1.75427850e-09 -4.51814482e-10 -3.97439849e-10] [ 1.75427850e-09 -4.51814482e-10 3.97439849e-10] [ 5.81952537e-10 8.10924750e-10 -5.89096899e-10] [-5.81952537e-10 8.10924750e-10 5.89096899e-10] [-5.81952537e-10 -8.10924750e-10 5.89096899e-10] [ 5.81952537e-10 -8.10924750e-10 -5.89096899e-10] [ 9.29340646e-10 -5.18796697e-10 -1.55198327e-10] [-9.29340646e-10 -5.18796697e-10 1.55198327e-10] [-9.29340646e-10 5.18796697e-10 1.55198327e-10] [ 9.29340646e-10 5.18796697e-10 -1.55198327e-10] [ 4.25870411e-10 -7.43898494e-10 -1.29281406e-09] [-4.25870411e-10 -7.43898494e-10 1.29281406e-09] [-4.25870411e-10 7.43898494e-10 1.29281406e-09] [ 4.25870411e-10 7.43898494e-10 -1.29281406e-09] [ 5.68027490e-10 -9.31141310e-11 -5.59036385e-10] [-5.68027490e-10 -9.31141310e-11 5.59036385e-10] [-5.68027490e-10 9.31141310e-11 5.59036385e-10] [ 5.68027490e-10 9.31141310e-11 -5.59036385e-10] [-8.53101932e-10 -1.61428659e-09 -1.51102890e-09] [ 8.53101932e-10 -1.61428659e-09 1.51102890e-09] [ 8.53101932e-10 1.61428659e-09 1.51102890e-09] [-8.53101932e-10 1.61428659e-09 -1.51102890e-09]] stress = [-5.22421059e-11 3.51358381e-11 -3.63904006e-12 1.08827931e-28 5.80050755e-11 -1.89364666e-28] energy per atom = -2.147286522306656 =============================================== ==== 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 14:36:27 -37.565400 4.1193 BFGS: 1 14:36:27 -43.371105 3.1809 BFGS: 2 14:36:27 -47.829808 2.3856 BFGS: 3 14:36:27 -51.015677 1.7036 BFGS: 4 14:36:27 -53.100205 1.1544 BFGS: 5 14:36:27 -54.287935 0.7504 BFGS: 6 14:36:27 -54.842641 0.5200 BFGS: 7 14:36:27 -55.034628 0.4995 BFGS: 8 14:36:27 -55.203853 0.6267 BFGS: 9 14:36:27 -55.249545 0.7537 BFGS: 10 14:36:27 -55.430385 0.6528 BFGS: 11 14:36:27 -55.889070 0.4313 BFGS: 12 14:36:27 -56.162802 0.5155 BFGS: 13 14:36:27 -56.361748 0.6408 BFGS: 14 14:36:27 -56.424394 0.6766 BFGS: 15 14:36:27 -56.563416 0.6152 BFGS: 16 14:36:27 -56.905268 0.6271 BFGS: 17 14:36:27 -57.196260 0.6350 BFGS: 18 14:36:27 -57.468090 0.6231 BFGS: 19 14:36:27 -57.724362 0.5933 BFGS: 20 14:36:27 -57.961682 0.5481 BFGS: 21 14:36:27 -58.174562 0.5275 BFGS: 22 14:36:28 -58.299855 0.6956 BFGS: 23 14:36:28 -58.462526 0.6468 BFGS: 24 14:36:28 -58.608220 0.5332 BFGS: 25 14:36:28 -58.711302 0.6246 BFGS: 26 14:36:28 -58.873454 0.5683 BFGS: 27 14:36:28 -59.005139 0.7077 BFGS: 28 14:36:28 -59.124748 0.7346 BFGS: 29 14:36:28 -59.275413 0.6832 BFGS: 30 14:36:28 -59.393856 0.6776 BFGS: 31 14:36:28 -59.505664 0.4384 BFGS: 32 14:36:28 -59.575248 0.4392 BFGS: 33 14:36:28 -59.679176 0.4588 BFGS: 34 14:36:28 -59.780566 0.4746 BFGS: 35 14:36:28 -59.881376 0.5463 BFGS: 36 14:36:28 -59.969526 0.4885 BFGS: 37 14:36:28 -60.090206 0.4709 BFGS: 38 14:36:28 -60.201553 0.5493 BFGS: 39 14:36:28 -60.308358 0.6264 BFGS: 40 14:36:28 -60.413415 0.6970 BFGS: 41 14:36:28 -60.518106 0.7682 BFGS: 42 14:36:28 -60.590198 0.8093 BFGS: 43 14:36:28 -60.785325 1.0061 BFGS: 44 14:36:28 -60.909732 0.9283 BFGS: 45 14:36:28 -61.027497 0.8867 BFGS: 46 14:36:28 -61.141678 0.8497 BFGS: 47 14:36:28 -61.255782 0.7982 BFGS: 48 14:36:28 -61.370667 0.7363 BFGS: 49 14:36:28 -61.482175 0.4644 BFGS: 50 14:36:28 -61.594958 0.5637 BFGS: 51 14:36:28 -61.698534 0.5568 BFGS: 52 14:36:28 -61.806703 0.5956 BFGS: 53 14:36:28 -61.917652 0.6215 BFGS: 54 14:36:28 -62.010351 0.5145 BFGS: 55 14:36:28 -62.128843 0.5242 BFGS: 56 14:36:28 -62.243708 0.5100 BFGS: 57 14:36:28 -62.378796 0.4034 BFGS: 58 14:36:28 -62.513468 0.4454 BFGS: 59 14:36:28 -62.581170 0.4610 BFGS: 60 14:36:28 -62.654512 0.3982 BFGS: 61 14:36:28 -62.710284 0.2906 BFGS: 62 14:36:28 -62.743261 0.2920 BFGS: 63 14:36:29 -62.794544 0.3147 BFGS: 64 14:36:29 -62.839263 0.3727 BFGS: 65 14:36:29 -62.860741 0.2522 BFGS: 66 14:36:29 -62.867403 0.4473 BFGS: 67 14:36:29 -62.901144 0.1991 BFGS: 68 14:36:29 -62.917514 0.1864 BFGS: 69 14:36:29 -62.948387 0.1756 BFGS: 70 14:36:29 -62.962595 0.1706 BFGS: 71 14:36:29 -62.982642 0.1601 BFGS: 72 14:36:29 -63.000867 0.1607 BFGS: 73 14:36:29 -63.012376 0.4585 BFGS: 74 14:36:29 -63.028337 0.5763 BFGS: 75 14:36:29 -63.041695 0.1925 BFGS: 76 14:36:29 -63.055454 0.1548 BFGS: 77 14:36:29 -63.069508 0.1343 BFGS: 78 14:36:29 -63.086472 0.1676 BFGS: 79 14:36:29 -63.099236 0.2637 BFGS: 80 14:36:29 -63.107034 0.2359 BFGS: 81 14:36:29 -63.121991 0.1697 BFGS: 82 14:36:29 -63.137447 0.1373 BFGS: 83 14:36:29 -63.150192 0.1251 BFGS: 84 14:36:29 -63.162908 0.1383 BFGS: 85 14:36:29 -63.176118 0.2759 BFGS: 86 14:36:29 -63.192334 0.1635 BFGS: 87 14:36:29 -63.210803 0.1795 BFGS: 88 14:36:29 -63.226570 0.3134 BFGS: 89 14:36:29 -63.246881 0.3086 BFGS: 90 14:36:29 -63.264002 0.2922 BFGS: 91 14:36:29 -63.278903 0.2457 BFGS: 92 14:36:29 -63.292538 0.3082 BFGS: 93 14:36:29 -63.307803 0.3444 BFGS: 94 14:36:29 -63.325209 0.3907 BFGS: 95 14:36:29 -63.347845 0.4008 BFGS: 96 14:36:29 -63.377828 0.4506 BFGS: 97 14:36:29 -63.423881 0.4421 BFGS: 98 14:36:29 -63.470221 0.4690 BFGS: 99 14:36:29 -63.524118 0.3884 BFGS: 100 14:36:30 -63.578234 0.4371 BFGS: 101 14:36:30 -63.642041 0.4700 BFGS: 102 14:36:30 -63.703933 0.5077 BFGS: 103 14:36:30 -63.766913 0.5431 BFGS: 104 14:36:30 -63.829633 0.5845 BFGS: 105 14:36:30 -63.897123 0.6163 BFGS: 106 14:36:30 -63.941022 0.5921 BFGS: 107 14:36:30 -64.011188 0.5682 BFGS: 108 14:36:30 -64.086810 0.5255 BFGS: 109 14:36:30 -64.162877 0.4796 BFGS: 110 14:36:30 -64.253231 0.4357 BFGS: 111 14:36:30 -64.370745 0.5185 BFGS: 112 14:36:30 -64.460844 0.3291 BFGS: 113 14:36:30 -64.543389 0.3142 BFGS: 114 14:36:30 -64.639544 0.2746 BFGS: 115 14:36:30 -64.683627 0.2426 BFGS: 116 14:36:30 -64.717146 0.2604 BFGS: 117 14:36:30 -64.745094 0.2807 BFGS: 118 14:36:30 -64.782855 0.3052 BFGS: 119 14:36:30 -64.824009 0.3168 BFGS: 120 14:36:30 -64.882017 0.3138 BFGS: 121 14:36:30 -64.941814 0.2516 BFGS: 122 14:36:30 -64.980766 0.1974 BFGS: 123 14:36:30 -65.004342 0.1835 BFGS: 124 14:36:30 -65.021728 0.1827 BFGS: 125 14:36:30 -65.038197 0.1834 BFGS: 126 14:36:30 -65.054055 0.1938 BFGS: 127 14:36:30 -65.070449 0.2054 BFGS: 128 14:36:30 -65.062868 0.4424 BFGS: 129 14:36:30 -65.108581 0.2660 BFGS: 130 14:36:30 -65.132439 0.2141 BFGS: 131 14:36:30 -65.163322 0.3284 BFGS: 132 14:36:30 -65.177238 0.3553 BFGS: 133 14:36:30 -65.195705 0.3038 BFGS: 134 14:36:30 -65.226871 0.2432 BFGS: 135 14:36:30 -65.238711 0.2401 BFGS: 136 14:36:30 -65.256267 0.2155 BFGS: 137 14:36:31 -65.271099 0.1948 BFGS: 138 14:36:31 -65.276117 0.3297 BFGS: 139 14:36:31 -65.284637 0.2317 BFGS: 140 14:36:31 -65.298011 0.2338 BFGS: 141 14:36:31 -65.313926 0.1762 BFGS: 142 14:36:31 -65.331477 0.2712 BFGS: 143 14:36:31 -65.348349 0.2552 BFGS: 144 14:36:31 -65.362971 0.2237 BFGS: 145 14:36:31 -65.373916 0.2213 BFGS: 146 14:36:31 -65.385155 0.1708 BFGS: 147 14:36:31 -65.392673 0.2671 BFGS: 148 14:36:31 -65.403086 0.2680 BFGS: 149 14:36:31 -65.415866 0.2962 BFGS: 150 14:36:31 -65.430512 0.1625 BFGS: 151 14:36:31 -65.442626 0.1732 BFGS: 152 14:36:31 -65.455599 0.1786 BFGS: 153 14:36:31 -65.468396 0.1917 BFGS: 154 14:36:31 -65.481240 0.1848 BFGS: 155 14:36:31 -65.493367 0.1861 BFGS: 156 14:36:31 -65.505168 0.1911 BFGS: 157 14:36:31 -65.516901 0.1888 BFGS: 158 14:36:31 -65.527650 0.1955 BFGS: 159 14:36:31 -65.539114 0.1871 BFGS: 160 14:36:31 -65.548869 0.2229 BFGS: 161 14:36:31 -65.559342 0.2042 BFGS: 162 14:36:31 -65.568952 0.2613 BFGS: 163 14:36:31 -65.578874 0.2406 BFGS: 164 14:36:31 -65.588195 0.3002 BFGS: 165 14:36:31 -65.597825 0.2501 BFGS: 166 14:36:31 -65.606950 0.3272 BFGS: 167 14:36:31 -65.616116 0.2715 BFGS: 168 14:36:31 -65.625146 0.3227 BFGS: 169 14:36:31 -65.633757 0.2987 BFGS: 170 14:36:31 -65.642632 0.3004 BFGS: 171 14:36:31 -65.651058 0.3153 BFGS: 172 14:36:31 -65.660066 0.2668 BFGS: 173 14:36:31 -65.668354 0.3224 BFGS: 174 14:36:31 -65.677369 0.2754 BFGS: 175 14:36:32 -65.685926 0.3061 BFGS: 176 14:36:32 -65.694979 0.2860 BFGS: 177 14:36:32 -65.703992 0.2929 BFGS: 178 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14:36:44 -73.442152 0.1662 BFGS: 611 14:36:44 -73.444172 0.1688 BFGS: 612 14:36:44 -73.446534 0.2130 BFGS: 613 14:36:44 -73.448897 0.3667 BFGS: 614 14:36:44 -73.451512 0.4285 BFGS: 615 14:36:44 -73.452671 0.3581 BFGS: 616 14:36:44 -73.453953 0.1707 BFGS: 617 14:36:44 -73.455746 0.2112 BFGS: 618 14:36:44 -73.454552 0.4472 BFGS: 619 14:36:44 -73.457476 0.2859 BFGS: 620 14:36:44 -73.457712 0.1675 BFGS: 621 14:36:44 -73.458199 0.1667 BFGS: 622 14:36:44 -73.452592 0.4477 BFGS: 623 14:36:44 -73.458676 0.5272 BFGS: 624 14:36:44 -73.457698 0.1643 BFGS: 625 14:36:44 -73.460255 0.1625 BFGS: 626 14:36:45 -73.456399 0.4465 BFGS: 627 14:36:45 -73.460861 0.4533 BFGS: 628 14:36:45 -73.460976 0.2400 BFGS: 629 14:36:45 -73.462033 0.2131 BFGS: 630 14:36:45 -73.462714 0.4445 BFGS: 631 14:36:45 -73.463846 0.4185 BFGS: 632 14:36:45 -73.466451 0.2086 BFGS: 633 14:36:45 -73.467099 0.1625 BFGS: 634 14:36:45 -73.468363 0.2008 BFGS: 635 14:36:45 -73.470431 0.3892 BFGS: 636 14:36:45 -73.473095 0.5367 BFGS: 637 14:36:45 -73.475460 0.6095 BFGS: 638 14:36:45 -73.477037 0.5189 BFGS: 639 14:36:45 -73.478002 0.3114 BFGS: 640 14:36:45 -73.478708 0.1845 BFGS: 641 14:36:45 -73.479222 0.1990 BFGS: 642 14:36:45 -73.479647 0.0641 BFGS: 643 14:36:45 -73.479687 0.0374 BFGS: 644 14:36:45 -73.479764 0.0196 BFGS: 645 14:36:45 -73.479797 0.0614 BFGS: 646 14:36:45 -73.477430 0.2887 BFGS: 647 14:36:45 -73.479690 0.0584 BFGS: 648 14:36:45 -73.479793 0.0119 BFGS: 649 14:36:45 -73.479824 0.0451 BFGS: 650 14:36:45 -73.461176 0.1490 BFGS: 651 14:36:45 -73.479720 0.0610 BFGS: 652 14:36:45 -73.479819 0.0248 BFGS: 653 14:36:45 -73.479863 0.0565 BFGS: 654 14:36:45 -73.460951 0.1561 BFGS: 655 14:36:45 -73.479706 0.1137 BFGS: 656 14:36:45 -73.479812 0.0611 BFGS: 657 14:36:46 -73.479891 0.0555 BFGS: 658 14:36:46 -73.477333 0.2123 BFGS: 659 14:36:46 -73.479743 0.1057 BFGS: 660 14:36:46 -73.479831 0.0709 BFGS: 661 14:36:46 -73.479918 0.0602 BFGS: 662 14:36:46 -73.477885 0.1158 BFGS: 663 14:36:46 -73.479753 0.1145 BFGS: 664 14:36:46 -73.479828 0.0915 BFGS: 665 14:36:46 -73.479933 0.0561 BFGS: 666 14:36:46 -73.478937 0.0778 BFGS: 667 14:36:46 -73.479781 0.1073 BFGS: 668 14:36:46 -73.479831 0.1044 BFGS: 669 14:36:46 -73.479945 0.0520 BFGS: 670 14:36:46 -73.479299 0.0794 BFGS: 671 14:36:46 -73.479809 0.0971 BFGS: 672 14:36:46 -73.479860 0.0972 BFGS: 673 14:36:46 -73.479961 0.0545 BFGS: 674 14:36:46 -73.479202 0.0823 BFGS: 675 14:36:46 -73.479817 0.1003 BFGS: 676 14:36:46 -73.479865 0.1059 BFGS: 677 14:36:46 -73.479969 0.0514 BFGS: 678 14:36:46 -73.479392 0.0779 BFGS: 679 14:36:46 -73.479832 0.0951 BFGS: 680 14:36:46 -73.479865 0.1161 BFGS: 681 14:36:46 -73.479974 0.0467 BFGS: 682 14:36:46 -73.479576 0.0734 BFGS: 683 14:36:46 -73.479847 0.0882 BFGS: 684 14:36:46 -73.479863 0.1269 BFGS: 685 14:36:46 -73.479976 0.0414 BFGS: 686 14:36:46 -73.479717 0.0698 BFGS: 687 14:36:47 -73.479861 0.0810 BFGS: 688 14:36:47 -73.479855 0.1398 BFGS: 689 14:36:47 -73.479977 0.0375 BFGS: 690 14:36:47 -73.479823 0.0670 BFGS: 691 14:36:47 -73.479873 0.0737 BFGS: 692 14:36:47 -73.479840 0.1561 BFGS: 693 14:36:47 -73.479976 0.0413 BFGS: 694 14:36:47 -73.479738 0.2375 BFGS: 695 14:36:47 -73.480031 0.0929 BFGS: 696 14:36:47 -73.479866 0.0757 BFGS: 697 14:36:47 -73.480051 0.1181 BFGS: 698 14:36:47 -73.479882 0.0592 BFGS: 699 14:36:47 -73.479887 0.0586 BFGS: 700 14:36:47 -73.479990 0.0611 BFGS: 701 14:36:47 -73.480024 0.0766 BFGS: 702 14:36:47 -73.478537 0.0869 BFGS: 703 14:36:47 -73.479898 0.1537 BFGS: 704 14:36:47 -73.479430 0.3850 BFGS: 705 14:36:47 -73.479969 0.0882 BFGS: 706 14:36:47 -73.479861 0.0834 BFGS: 707 14:36:47 -73.480020 0.0701 BFGS: 708 14:36:47 -73.480046 0.1032 BFGS: 709 14:36:47 -73.461643 0.1447 BFGS: 710 14:36:47 -73.479733 0.2581 BFGS: 711 14:36:47 -73.478945 0.4361 BFGS: 712 14:36:47 -73.479928 0.1279 BFGS: 713 14:36:47 -73.479882 0.0705 BFGS: 714 14:36:47 -73.480001 0.0486 BFGS: 715 14:36:47 -73.480030 0.0798 BFGS: 716 14:36:47 -73.479009 0.0821 BFGS: 717 14:36:48 -73.479789 0.1550 BFGS: 718 14:36:48 -73.478913 0.4445 BFGS: 719 14:36:48 -73.479945 0.1126 BFGS: 720 14:36:48 -73.479879 0.0806 BFGS: 721 14:36:48 -73.480005 0.0458 BFGS: 722 14:36:48 -73.480028 0.0774 BFGS: 723 14:36:48 -73.479631 0.0786 BFGS: 724 14:36:48 -73.479837 0.1233 BFGS: 725 14:36:48 -73.479076 0.4226 BFGS: 726 14:36:48 -73.479868 0.1872 BFGS: 727 14:36:48 -73.478745 0.0881 BFGS: 728 14:36:48 -73.479847 0.1228 BFGS: 729 14:36:48 -73.479314 0.4138 BFGS: 730 14:36:48 -73.479974 0.0753 BFGS: 731 14:36:48 -73.480035 0.0957 BFGS: 732 14:36:48 -73.479778 0.2676 BFGS: 733 14:36:48 -73.480046 0.1189 BFGS: 734 14:36:48 -73.479864 0.1098 BFGS: 735 14:36:48 -73.480048 0.1240 BFGS: 736 14:36:48 -73.479876 0.0970 BFGS: 737 14:36:48 -73.479878 0.0949 BFGS: 738 14:36:48 -73.479983 0.0377 BFGS: 739 14:36:48 -73.480003 0.0360 BFGS: 740 14:36:48 -73.479535 0.0775 BFGS: 741 14:36:48 -73.480039 0.1080 BFGS: 742 14:36:48 -73.479930 0.1516 BFGS: 743 14:36:48 -73.479874 0.0990 BFGS: 744 14:36:48 -73.479955 0.0722 BFGS: 745 14:36:48 -73.479993 0.0224 BFGS: 746 14:36:48 -73.479890 0.1798 BFGS: 747 14:36:48 -73.480013 0.0545 BFGS: 748 14:36:49 -73.480027 0.0838 BFGS: 749 14:36:49 -73.478817 0.0840 BFGS: 750 14:36:49 -73.479803 0.1551 BFGS: 751 14:36:49 -73.479438 0.3390 BFGS: 752 14:36:49 -73.479970 0.2107 BFGS: 753 14:36:49 -73.479482 0.0969 BFGS: 754 14:36:49 -73.479985 0.0256 BFGS: 755 14:36:49 -73.480011 0.0625 BFGS: 756 14:36:49 -73.468524 0.1485 BFGS: 757 14:36:49 -73.479808 0.1514 BFGS: 758 14:36:49 -73.479856 0.2650 BFGS: 759 14:36:49 -73.480090 0.0706 BFGS: 760 14:36:49 -73.479997 0.0263 BFGS: 761 14:36:49 -73.475036 0.0945 BFGS: 762 14:36:49 -73.480040 0.1252 BFGS: 763 14:36:49 -73.479669 0.2434 BFGS: 764 14:36:49 -73.479842 0.1324 BFGS: 765 14:36:49 -73.479985 0.0367 BFGS: 766 14:36:49 -73.480001 0.0315 BFGS: 767 14:36:49 -73.479471 0.0853 BFGS: 768 14:36:49 -73.480031 0.0988 BFGS: 769 14:36:49 -73.479813 0.1564 BFGS: 770 14:36:49 -73.480039 0.1162 BFGS: 771 14:36:49 -73.479867 0.1119 BFGS: 772 14:36:49 -73.480042 0.1209 BFGS: 773 14:36:49 -73.480044 0.1242 BFGS: 774 14:36:49 -73.479662 0.2700 BFGS: 775 14:36:49 -73.479806 0.1467 BFGS: 776 14:36:49 -73.479988 0.0452 BFGS: 777 14:36:49 -73.479993 0.0484 BFGS: 778 14:36:50 -73.480000 0.0654 BFGS: 779 14:36:50 -73.480005 0.0906 BFGS: 780 14:36:50 -73.480008 0.1344 BFGS: 781 14:36:50 -73.480014 0.1176 BFGS: 782 14:36:50 -73.480021 0.1139 BFGS: 783 14:36:50 -73.480031 0.1175 BFGS: 784 14:36:50 -73.480041 0.1273 BFGS: 785 14:36:50 -73.480048 0.1328 BFGS: 786 14:36:50 -73.480052 0.1320 BFGS: 787 14:36:50 -73.480057 0.1319 BFGS: 788 14:36:50 -73.480065 0.1308 BFGS: 789 14:36:50 -73.480078 0.1284 BFGS: 790 14:36:50 -73.480092 0.1233 BFGS: 791 14:36:50 -73.480102 0.1179 BFGS: 792 14:36:50 -73.480108 0.1152 BFGS: 793 14:36:50 -73.480112 0.1136 BFGS: 794 14:36:50 -73.480116 0.1121 BFGS: 795 14:36:50 -73.480119 0.1100 BFGS: 796 14:36:50 -73.480120 0.1094 BFGS: 797 14:36:50 -73.480120 0.1081 BFGS: 798 14:36:50 -73.480121 0.1084 BFGS: 799 14:36:50 -73.480121 0.1064 BFGS: 800 14:36:50 -73.480121 0.1061 BFGS: 801 14:36:50 -73.480122 0.1042 BFGS: 802 14:36:50 -73.480122 0.1024 BFGS: 803 14:36:50 -73.480122 0.1005 BFGS: 804 14:36:50 -73.480122 0.0994 BFGS: 805 14:36:50 -73.480122 0.0989 BFGS: 806 14:36:50 -73.480122 0.0986 BFGS: 807 14:36:50 -73.480123 0.0979 BFGS: 808 14:36:51 -73.480123 0.0964 BFGS: 809 14:36:51 -73.480124 0.0929 BFGS: 810 14:36:51 -73.480127 0.0849 BFGS: 811 14:36:51 -73.480133 0.0693 BFGS: 812 14:36:51 -73.479959 0.2445 BFGS: 813 14:36:51 -73.479852 0.1971 BFGS: 814 14:36:51 -73.479984 0.2203 BFGS: 815 14:36:51 -73.479995 0.2087 BFGS: 816 14:36:51 -73.480044 0.1101 BFGS: 817 14:36:51 -73.480057 0.0739 BFGS: 818 14:36:51 -73.480074 0.0518 BFGS: 819 14:36:51 -73.480076 0.0478 BFGS: 820 14:36:51 -73.480077 0.0462 BFGS: 821 14:36:51 -73.480077 0.0465 BFGS: 822 14:36:51 -73.480079 0.0473 BFGS: 823 14:36:51 -73.480081 0.0460 BFGS: 824 14:36:51 -73.480086 0.0380 BFGS: 825 14:36:51 -73.480093 0.0234 BFGS: 826 14:36:51 -73.480098 0.0064 BFGS: 827 14:36:51 -73.480100 0.0015 BFGS: 828 14:36:51 -73.480100 0.0008 BFGS: 829 14:36:51 -73.480100 0.0001 BFGS: 830 14:36:51 -73.480100 0.0000 BFGS: 831 14:36:51 -73.480100 0.0000 BFGS: 832 14:36:51 -73.480100 0.0000 BFGS: 833 14:36:51 -73.480100 0.0000 BFGS: 834 14:36:51 -73.480100 0.0000 BFGS: 835 14:36:51 -73.480100 0.0000 BFGS: 836 14:36:51 -73.480100 0.0000 BFGS: 837 14:36:51 -73.480100 0.0000 BFGS: 838 14:36:52 -73.480100 0.0000 BFGS: 839 14:36:52 -73.480100 0.0000 Minimization converged after 839 steps. Maximum force component: 3.1218925180040706e-09 eV/Angstrom Maximum stress component: 1.8707162022826866e-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 = [[0.58406025 0.58068947 0.20654431] [0.41593975 0.08068947 0.29345569] [0.41593975 0.41931053 0.79345569] [0.58406025 0.91931053 0.70654431] [0.41593975 0.41931053 0.29345569] [0.58406025 0.91931053 0.20654431] [0.58406025 0.58068947 0.70654431] [0.41593975 0.08068947 0.79345569] [0.74887138 0.4188432 0.62404237] [0.25112862 0.9188432 0.87595763] [0.25112862 0.5811568 0.37595763] [0.74887138 0.0811568 0.12404237] [0.74887138 0.0811568 0.62404237] [0.25112862 0.5811568 0.87595763] [0.25112862 0.9188432 0.37595763] [0.74887138 0.4188432 0.12404237] [0.08444784 0.41680035 0.45776937] [0.91555216 0.91680035 0.04223063] [0.91555216 0.58319965 0.54223063] [0.08444784 0.08319965 0.95776937] [0.245586 0.25 0.36733596] [0.754414 0.75 0.13266404] [0.754414 0.75 0.63266404] [0.245586 0.25 0.86733596] [0.91555216 0.58319965 0.04223063] [0.08444784 0.08319965 0.45776937] [0.08444784 0.41680035 0.95776937] [0.91555216 0.91680035 0.54223063] [0.91984903 0.25 0.04787872] [0.08015097 0.75 0.45212128] [0.08015097 0.75 0.95212128] [0.91984903 0.25 0.54787872]] cellpar = Cell([[8.65126939902474, -6.237575965735477e-17, -1.8807513123708237], [-5.079680574605987e-17, 12.549529133422942, -1.7921052544841436e-16], [-3.9703454442403485, -2.8007754278631367e-16, 9.472222864266266]]) forces = [[-3.59505859e-10 1.33759067e-09 1.02350433e-09] [ 3.59505859e-10 1.33759067e-09 -1.02350433e-09] [ 3.59505859e-10 -1.33759067e-09 -1.02350433e-09] [-3.59505859e-10 -1.33759067e-09 1.02350433e-09] [-8.25247542e-10 9.14572011e-10 5.24172561e-10] [ 8.25247542e-10 9.14572011e-10 -5.24172561e-10] [ 8.25247542e-10 -9.14572011e-10 -5.24172561e-10] [-8.25247542e-10 -9.14572011e-10 5.24172561e-10] [-2.18130650e-09 2.12704569e-09 1.44758081e-09] [ 2.18130650e-09 2.12704569e-09 -1.44758081e-09] [ 2.18130650e-09 -2.12704569e-09 -1.44758081e-09] [-2.18130650e-09 -2.12704569e-09 1.44758081e-09] [ 1.99943710e-09 -2.13476392e-10 -2.62080793e-09] [-1.99943710e-09 -2.13476392e-10 2.62080793e-09] [-1.99943710e-09 2.13476392e-10 2.62080793e-09] [ 1.99943710e-09 2.13476392e-10 -2.62080793e-09] [-4.04077485e-10 -2.96387047e-10 8.21046516e-10] [ 4.04077485e-10 -2.96387047e-10 -8.21046516e-10] [ 4.04077485e-10 2.96387047e-10 -8.21046516e-10] [-4.04077485e-10 2.96387047e-10 8.21046516e-10] [ 1.09667428e-10 -5.49361741e-10 -3.12180935e-10] [-1.09667428e-10 -5.49361741e-10 3.12180935e-10] [-1.09667428e-10 5.49361741e-10 3.12180935e-10] [ 1.09667428e-10 5.49361741e-10 -3.12180935e-10] [-2.94354198e-09 -3.12189252e-09 2.74326942e-09] [ 2.94354198e-09 -3.12189252e-09 -2.74326942e-09] [ 2.94354198e-09 3.12189252e-09 -2.74326942e-09] [-2.94354198e-09 3.12189252e-09 2.74326942e-09] [-1.05107265e-09 -6.26329840e-10 9.75819649e-10] [ 1.05107265e-09 -6.26329840e-10 -9.75819649e-10] [ 1.05107265e-09 6.26329840e-10 -9.75819649e-10] [-1.05107265e-09 6.26329840e-10 9.75819649e-10]] stress = [-1.79812186e-11 -1.03226083e-11 -1.87071620e-11 6.24908145e-29 2.90512600e-12 6.44196377e-30] energy per atom = -2.296253137582688 =============================================== ==== 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 14:36:54 -37.891718 4.1044 BFGS: 1 14:36:54 -43.677752 3.2044 BFGS: 2 14:36:54 -48.098446 2.4846 BFGS: 3 14:36:54 -51.257179 1.8902 BFGS: 4 14:36:54 -53.395378 1.4249 BFGS: 5 14:36:54 -54.752643 1.0850 BFGS: 6 14:36:54 -55.567262 0.8526 BFGS: 7 14:36:54 -56.060916 0.6913 BFGS: 8 14:36:54 -56.409350 0.8979 BFGS: 9 14:36:54 -56.566930 0.9492 BFGS: 10 14:36:54 -56.711106 0.9336 BFGS: 11 14:36:54 -57.158976 0.8248 BFGS: 12 14:36:54 -57.540936 0.7936 BFGS: 13 14:36:54 -57.870283 0.6484 BFGS: 14 14:36:54 -58.081998 0.4952 BFGS: 15 14:36:54 -58.253392 0.6108 BFGS: 16 14:36:54 -58.395607 0.7139 BFGS: 17 14:36:54 -58.528718 0.6947 BFGS: 18 14:36:54 -58.724310 0.6637 BFGS: 19 14:36:54 -58.977319 0.6784 BFGS: 20 14:36:54 -59.176869 0.8340 BFGS: 21 14:36:54 -59.349574 0.7551 BFGS: 22 14:36:54 -59.449721 0.8356 BFGS: 23 14:36:54 -59.638604 0.8696 BFGS: 24 14:36:54 -59.771723 0.6991 BFGS: 25 14:36:54 -59.921663 0.4909 BFGS: 26 14:36:54 -60.034727 0.4856 BFGS: 27 14:36:54 -60.130730 0.4760 BFGS: 28 14:36:54 -60.215891 0.4380 BFGS: 29 14:36:54 -60.288590 0.5085 BFGS: 30 14:36:54 -60.333901 0.6047 BFGS: 31 14:36:54 -60.414022 0.6225 BFGS: 32 14:36:54 -60.510812 0.6072 BFGS: 33 14:36:54 -60.617812 0.6443 BFGS: 34 14:36:54 -60.716581 0.5106 BFGS: 35 14:36:54 -60.818292 0.4603 BFGS: 36 14:36:54 -60.913545 0.4160 BFGS: 37 14:36:54 -60.988215 0.3748 BFGS: 38 14:36:54 -61.062636 0.3967 BFGS: 39 14:36:54 -61.119420 0.7085 BFGS: 40 14:36:55 -61.170146 0.6207 BFGS: 41 14:36:55 -61.299458 0.3170 BFGS: 42 14:36:55 -61.387876 0.5193 BFGS: 43 14:36:55 -61.473423 0.4556 BFGS: 44 14:36:55 -61.545706 0.4537 BFGS: 45 14:36:55 -61.611748 0.4239 BFGS: 46 14:36:55 -61.649758 0.4208 BFGS: 47 14:36:55 -61.698501 0.4608 BFGS: 48 14:36:55 -61.742278 0.3655 BFGS: 49 14:36:55 -61.783472 0.5406 BFGS: 50 14:36:55 -61.822765 0.5018 BFGS: 51 14:36:55 -61.883637 0.2709 BFGS: 52 14:36:55 -61.932391 0.2774 BFGS: 53 14:36:55 -61.959791 0.2671 BFGS: 54 14:36:55 -61.981668 0.2318 BFGS: 55 14:36:55 -62.014328 0.2141 BFGS: 56 14:36:55 -62.053601 0.4193 BFGS: 57 14:36:55 -62.085674 0.2267 BFGS: 58 14:36:55 -62.101714 0.3223 BFGS: 59 14:36:55 -62.113498 0.1669 BFGS: 60 14:36:55 -62.122399 0.1219 BFGS: 61 14:36:55 -62.132652 0.3069 BFGS: 62 14:36:55 -62.142150 0.3392 BFGS: 63 14:36:55 -62.100964 0.3931 BFGS: 64 14:36:55 -62.143928 0.3625 BFGS: 65 14:36:55 -62.154116 0.3439 BFGS: 66 14:36:55 -62.159812 0.2143 BFGS: 67 14:36:55 -62.165669 0.2254 BFGS: 68 14:36:55 -62.178917 0.3786 BFGS: 69 14:36:55 -62.189871 0.2410 BFGS: 70 14:36:55 -62.203468 0.2822 BFGS: 71 14:36:55 -62.230308 0.2322 BFGS: 72 14:36:55 -62.251367 0.2296 BFGS: 73 14:36:55 -62.268538 0.2203 BFGS: 74 14:36:55 -62.283644 0.2045 BFGS: 75 14:36:55 -62.297284 0.1854 BFGS: 76 14:36:55 -62.309921 0.1688 BFGS: 77 14:36:55 -62.322232 0.1583 BFGS: 78 14:36:55 -62.330784 0.4400 BFGS: 79 14:36:55 -62.342529 0.2490 BFGS: 80 14:36:56 -62.350825 0.1399 BFGS: 81 14:36:56 -62.360699 0.2202 BFGS: 82 14:36:56 -62.366807 0.4393 BFGS: 83 14:36:56 -62.369472 0.2222 BFGS: 84 14:36:56 -62.379853 0.1997 BFGS: 85 14:36:56 -62.422988 0.2034 BFGS: 86 14:36:56 -62.446571 0.4340 BFGS: 87 14:36:56 -62.469292 0.4639 BFGS: 88 14:36:56 -62.491480 0.4936 BFGS: 89 14:36:56 -62.513397 0.5220 BFGS: 90 14:36:56 -62.534926 0.5484 BFGS: 91 14:36:56 -62.555868 0.5734 BFGS: 92 14:36:56 -62.576588 0.5981 BFGS: 93 14:36:56 -62.596821 0.6216 BFGS: 94 14:36:56 -62.616731 0.6438 BFGS: 95 14:36:56 -62.635238 0.6755 BFGS: 96 14:36:56 -62.654839 0.7012 BFGS: 97 14:36:56 -62.674986 0.7225 BFGS: 98 14:36:56 -62.695726 0.7409 BFGS: 99 14:36:56 -62.717806 0.7679 BFGS: 100 14:36:56 -62.733921 0.6225 BFGS: 101 14:36:56 -62.760442 0.6484 BFGS: 102 14:36:56 -62.785485 0.6277 BFGS: 103 14:36:56 -62.829486 0.6063 BFGS: 104 14:36:56 -62.895109 0.5917 BFGS: 105 14:36:56 -62.924969 0.8272 BFGS: 106 14:36:56 -63.050612 0.6854 BFGS: 107 14:36:56 -63.144592 0.3766 BFGS: 108 14:36:56 -63.196851 0.5281 BFGS: 109 14:36:56 -63.284845 0.3176 BFGS: 110 14:36:56 -63.321817 0.3181 BFGS: 111 14:36:56 -63.355289 0.4576 BFGS: 112 14:36:56 -63.377627 0.4471 BFGS: 113 14:36:56 -63.400559 0.4123 BFGS: 114 14:36:56 -63.421239 0.3717 BFGS: 115 14:36:56 -63.440349 0.1548 BFGS: 116 14:36:56 -63.459414 0.1889 BFGS: 117 14:36:56 -63.470279 0.3116 BFGS: 118 14:36:56 -63.480777 0.1227 BFGS: 119 14:36:56 -63.487953 0.2673 BFGS: 120 14:36:57 -63.492093 0.4421 BFGS: 121 14:36:57 -63.495827 0.1844 BFGS: 122 14:36:57 -63.497855 0.1671 BFGS: 123 14:36:57 -63.500098 0.0836 BFGS: 124 14:36:57 -63.501670 0.0831 BFGS: 125 14:36:57 -63.504013 0.1298 BFGS: 126 14:36:57 -63.506471 0.1245 BFGS: 127 14:36:57 -63.509073 0.1680 BFGS: 128 14:36:57 -63.512361 0.1054 BFGS: 129 14:36:57 -63.515968 0.0771 BFGS: 130 14:36:57 -63.517853 0.2806 BFGS: 131 14:36:57 -63.518875 0.0574 BFGS: 132 14:36:57 -63.520322 0.0707 BFGS: 133 14:36:57 -63.522611 0.0544 BFGS: 134 14:36:57 -63.524940 0.0893 BFGS: 135 14:36:57 -63.526697 0.1257 BFGS: 136 14:36:57 -63.527520 0.1410 BFGS: 137 14:36:57 -63.528303 0.1052 BFGS: 138 14:36:57 -63.529117 0.0614 BFGS: 139 14:36:57 -63.529947 0.0910 BFGS: 140 14:36:57 -63.530759 0.1398 BFGS: 141 14:36:57 -63.531720 0.1401 BFGS: 142 14:36:57 -63.532846 0.1031 BFGS: 143 14:36:57 -63.534260 0.0522 BFGS: 144 14:36:57 -63.535881 0.0546 BFGS: 145 14:36:57 -63.537642 0.0564 BFGS: 146 14:36:57 -63.537883 0.1392 BFGS: 147 14:36:57 -63.539863 0.1486 BFGS: 148 14:36:57 -63.540708 0.1468 BFGS: 149 14:36:57 -63.541841 0.1887 BFGS: 150 14:36:57 -63.546649 0.0930 BFGS: 151 14:36:57 -63.548031 0.1432 BFGS: 152 14:36:57 -63.562898 0.1206 BFGS: 153 14:36:57 -63.573911 0.1517 BFGS: 154 14:36:57 -63.585351 0.1700 BFGS: 155 14:36:57 -63.598010 0.1570 BFGS: 156 14:36:57 -63.611469 0.1616 BFGS: 157 14:36:57 -63.624147 0.1700 BFGS: 158 14:36:57 -63.635761 0.1781 BFGS: 159 14:36:57 -63.647756 0.1868 BFGS: 160 14:36:57 -63.660540 0.1934 BFGS: 161 14:36:58 -63.675826 0.2002 BFGS: 162 14:36:58 -63.694185 0.2056 BFGS: 163 14:36:58 -63.715982 0.2129 BFGS: 164 14:36:58 -63.741232 0.2201 BFGS: 165 14:36:58 -63.766751 0.4757 BFGS: 166 14:36:58 -63.795110 0.4839 BFGS: 167 14:36:58 -63.828107 0.4875 BFGS: 168 14:36:58 -63.865551 0.4909 BFGS: 169 14:36:58 -63.907356 0.4940 BFGS: 170 14:36:58 -63.953426 0.4967 BFGS: 171 14:36:58 -64.003751 0.4991 BFGS: 172 14:36:58 -64.058240 0.5008 BFGS: 173 14:36:58 -64.116532 0.4993 BFGS: 174 14:36:58 -64.179826 0.4986 BFGS: 175 14:36:58 -64.247248 0.5012 BFGS: 176 14:36:58 -64.318268 0.3105 BFGS: 177 14:36:58 -64.388652 0.3266 BFGS: 178 14:36:58 -64.460090 0.3444 BFGS: 179 14:36:58 -64.536901 0.3719 BFGS: 180 14:36:58 -64.611188 0.4019 BFGS: 181 14:36:58 -64.682423 0.4323 BFGS: 182 14:36:58 -64.749025 0.4544 BFGS: 183 14:36:58 -64.812199 0.4787 BFGS: 184 14:36:58 -64.871631 0.5009 BFGS: 185 14:36:58 -64.924926 0.5245 BFGS: 186 14:36:58 -64.974222 0.5424 BFGS: 187 14:36:58 -65.015493 0.5634 BFGS: 188 14:36:58 -65.036474 0.5863 BFGS: 189 14:36:58 -65.061247 0.6400 BFGS: 190 14:36:58 -65.083301 0.6462 BFGS: 191 14:36:58 -65.110262 0.6019 BFGS: 192 14:36:58 -65.155680 0.5649 BFGS: 193 14:36:58 -65.216286 0.5191 BFGS: 194 14:36:58 -65.262446 0.5071 BFGS: 195 14:36:58 -65.303180 0.5021 BFGS: 196 14:36:58 -65.335011 0.5054 BFGS: 197 14:36:58 -65.357260 0.5199 BFGS: 198 14:36:58 -65.375249 0.5156 BFGS: 199 14:36:58 -65.395917 0.4782 BFGS: 200 14:36:58 -65.418215 0.4132 BFGS: 201 14:36:58 -65.435224 0.3636 BFGS: 202 14:36:59 -65.452304 0.3200 BFGS: 203 14:36:59 -65.469317 0.2986 BFGS: 204 14:36:59 -65.490340 0.3977 BFGS: 205 14:36:59 -65.512362 0.2805 BFGS: 206 14:36:59 -65.537351 0.2716 BFGS: 207 14:36:59 -65.562495 0.2607 BFGS: 208 14:36:59 -65.584366 0.2453 BFGS: 209 14:36:59 -65.604175 0.2350 BFGS: 210 14:36:59 -65.622137 0.2424 BFGS: 211 14:36:59 -65.638238 0.2472 BFGS: 212 14:36:59 -65.652496 0.2500 BFGS: 213 14:36:59 -65.665097 0.2514 BFGS: 214 14:36:59 -65.676451 0.2519 BFGS: 215 14:36:59 -65.687181 0.2515 BFGS: 216 14:36:59 -65.698013 0.2506 BFGS: 217 14:36:59 -65.709608 0.2492 BFGS: 218 14:36:59 -65.722427 0.2484 BFGS: 219 14:36:59 -65.736665 0.2598 BFGS: 220 14:36:59 -65.740198 0.3513 BFGS: 221 14:36:59 -65.764373 0.3314 BFGS: 222 14:36:59 -65.785498 0.4832 BFGS: 223 14:36:59 -65.798301 0.2570 BFGS: 224 14:36:59 -65.814576 0.2091 BFGS: 225 14:36:59 -65.833532 0.1897 BFGS: 226 14:36:59 -65.848994 0.1757 BFGS: 227 14:36:59 -65.858510 0.2935 BFGS: 228 14:36:59 -65.872173 0.4043 BFGS: 229 14:36:59 -65.900836 0.4066 BFGS: 230 14:36:59 -65.920650 0.4234 BFGS: 231 14:36:59 -65.931863 0.4260 BFGS: 232 14:36:59 -65.941144 0.4299 BFGS: 233 14:36:59 -65.941749 0.5579 BFGS: 234 14:36:59 -65.951118 0.4125 BFGS: 235 14:36:59 -65.960538 0.4110 BFGS: 236 14:36:59 -65.977594 0.4053 BFGS: 237 14:36:59 -65.988754 0.4297 BFGS: 238 14:36:59 -65.996394 0.5268 BFGS: 239 14:36:59 -66.007177 0.5287 BFGS: 240 14:36:59 -66.018434 0.5315 BFGS: 241 14:36:59 -66.030227 0.5367 BFGS: 242 14:37:00 -66.036644 0.4436 BFGS: 243 14:37:00 -66.046902 0.4371 BFGS: 244 14:37:00 -66.061292 0.4653 BFGS: 245 14:37:00 -66.076306 0.2267 BFGS: 246 14:37:00 -66.079550 0.3007 BFGS: 247 14:37:00 -66.094574 0.2878 BFGS: 248 14:37:00 -66.104984 0.1711 BFGS: 249 14:37:00 -66.109792 0.2544 BFGS: 250 14:37:00 -66.116092 0.1752 BFGS: 251 14:37:00 -66.124969 0.1902 BFGS: 252 14:37:00 -66.131850 0.1691 BFGS: 253 14:37:00 -66.141877 0.2292 BFGS: 254 14:37:00 -66.157663 0.1958 BFGS: 255 14:37:00 -66.165705 0.2842 BFGS: 256 14:37:00 -66.178241 0.2308 BFGS: 257 14:37:00 -66.192521 0.1884 BFGS: 258 14:37:00 -66.200662 0.1939 BFGS: 259 14:37:00 -66.205152 0.2061 BFGS: 260 14:37:00 -66.206634 0.2151 BFGS: 261 14:37:00 -66.209291 0.2107 BFGS: 262 14:37:00 -66.215060 0.1885 BFGS: 263 14:37:00 -66.224185 0.1919 BFGS: 264 14:37:00 -66.232948 0.1908 BFGS: 265 14:37:00 -66.242090 0.1900 BFGS: 266 14:37:00 -66.250422 0.1870 BFGS: 267 14:37:00 -66.258372 0.1869 BFGS: 268 14:37:00 -66.263865 0.1861 BFGS: 269 14:37:00 -66.268102 0.1845 BFGS: 270 14:37:00 -66.271577 0.1815 BFGS: 271 14:37:00 -66.274928 0.1786 BFGS: 272 14:37:00 -66.277839 0.1713 BFGS: 273 14:37:00 -66.282387 0.1587 BFGS: 274 14:37:00 -66.287964 0.1428 BFGS: 275 14:37:00 -66.294317 0.1374 BFGS: 276 14:37:00 -66.297949 0.3273 BFGS: 277 14:37:00 -66.304041 0.2843 BFGS: 278 14:37:00 -66.309334 0.1026 BFGS: 279 14:37:00 -66.313472 0.0957 BFGS: 280 14:37:00 -66.318810 0.3890 BFGS: 281 14:37:00 -66.315860 0.4295 BFGS: 282 14:37:01 -66.320939 0.0728 BFGS: 283 14:37:01 -66.322722 0.1339 BFGS: 284 14:37:01 -66.323767 0.3329 BFGS: 285 14:37:01 -66.326784 0.3386 BFGS: 286 14:37:01 -66.331891 0.3682 BFGS: 287 14:37:01 -66.336968 0.3291 BFGS: 288 14:37:01 -66.340958 0.1091 BFGS: 289 14:37:01 -66.345398 0.1173 BFGS: 290 14:37:01 -66.350091 0.1218 BFGS: 291 14:37:01 -66.354616 0.1256 BFGS: 292 14:37:01 -66.359330 0.1238 BFGS: 293 14:37:01 -66.365123 0.1164 BFGS: 294 14:37:01 -66.369991 0.1310 BFGS: 295 14:37:01 -66.377090 0.1253 BFGS: 296 14:37:01 -66.383034 0.1237 BFGS: 297 14:37:01 -66.388246 0.1248 BFGS: 298 14:37:01 -66.395394 0.1197 BFGS: 299 14:37:01 -66.405042 0.1229 BFGS: 300 14:37:01 -66.417155 0.1403 BFGS: 301 14:37:01 -66.431883 0.1561 BFGS: 302 14:37:01 -66.448297 0.1695 BFGS: 303 14:37:01 -66.465616 0.1800 BFGS: 304 14:37:01 -66.483733 0.1902 BFGS: 305 14:37:01 -66.501638 0.1994 BFGS: 306 14:37:01 -66.519668 0.2080 BFGS: 307 14:37:01 -66.538213 0.2181 BFGS: 308 14:37:01 -66.557650 0.2286 BFGS: 309 14:37:01 -66.578067 0.2403 BFGS: 310 14:37:01 -66.599980 0.2533 BFGS: 311 14:37:01 -66.623390 0.2676 BFGS: 312 14:37:01 -66.649462 0.2835 BFGS: 313 14:37:01 -66.678147 0.3014 BFGS: 314 14:37:01 -66.710375 0.3208 BFGS: 315 14:37:01 -66.746556 0.3418 BFGS: 316 14:37:01 -66.787388 0.3637 BFGS: 317 14:37:01 -66.833200 0.3849 BFGS: 318 14:37:01 -66.883257 0.4052 BFGS: 319 14:37:01 -66.939652 0.4233 BFGS: 320 14:37:01 -66.998553 0.4383 BFGS: 321 14:37:01 -67.061861 0.4479 BFGS: 322 14:37:02 -67.126898 0.4310 BFGS: 323 14:37:02 -67.189985 0.5135 BFGS: 324 14:37:02 -67.250962 0.4320 BFGS: 325 14:37:02 -67.306357 0.5015 BFGS: 326 14:37:02 -67.354125 0.5159 BFGS: 327 14:37:02 -67.402259 0.3978 BFGS: 328 14:37:02 -67.443142 0.5041 BFGS: 329 14:37:02 -67.481533 0.3709 BFGS: 330 14:37:02 -67.516966 0.4634 BFGS: 331 14:37:02 -67.547511 0.3697 BFGS: 332 14:37:02 -67.575229 0.4520 BFGS: 333 14:37:02 -67.598469 0.3399 BFGS: 334 14:37:02 -67.618807 0.3563 BFGS: 335 14:37:02 -67.634763 0.3408 BFGS: 336 14:37:02 -67.647662 0.3266 BFGS: 337 14:37:02 -67.659270 0.3008 BFGS: 338 14:37:02 -67.673088 0.2833 BFGS: 339 14:37:02 -67.693458 0.2945 BFGS: 340 14:37:02 -67.717166 0.2776 BFGS: 341 14:37:02 -67.752187 0.3031 BFGS: 342 14:37:02 -67.778319 0.3179 BFGS: 343 14:37:02 -67.794179 0.3280 BFGS: 344 14:37:02 -67.810613 0.2340 BFGS: 345 14:37:02 -67.829090 0.2584 BFGS: 346 14:37:02 -67.839003 0.2509 BFGS: 347 14:37:02 -67.845897 0.2536 BFGS: 348 14:37:02 -67.854730 0.2490 BFGS: 349 14:37:02 -67.862002 0.2380 BFGS: 350 14:37:02 -67.874473 0.2168 BFGS: 351 14:37:02 -67.889371 0.2127 BFGS: 352 14:37:02 -67.903080 0.2132 BFGS: 353 14:37:02 -67.916068 0.2050 BFGS: 354 14:37:02 -67.928679 0.1841 BFGS: 355 14:37:02 -67.941069 0.1660 BFGS: 356 14:37:02 -67.951371 0.1607 BFGS: 357 14:37:02 -67.955126 0.3742 BFGS: 358 14:37:02 -67.960993 0.4151 BFGS: 359 14:37:02 -67.960740 0.1838 BFGS: 360 14:37:03 -67.967324 0.1641 BFGS: 361 14:37:03 -67.975978 0.3427 BFGS: 362 14:37:03 -67.984077 0.3354 BFGS: 363 14:37:03 -68.005983 0.3265 BFGS: 364 14:37:03 -68.019638 0.3297 BFGS: 365 14:37:03 -68.026589 0.4016 BFGS: 366 14:37:03 -68.026341 0.0966 BFGS: 367 14:37:03 -68.029137 0.0972 BFGS: 368 14:37:03 -68.032266 0.1065 BFGS: 369 14:37:03 -68.033787 0.0995 BFGS: 370 14:37:03 -68.036376 0.3582 BFGS: 371 14:37:03 -68.039913 0.1252 BFGS: 372 14:37:03 -68.040885 0.0900 BFGS: 373 14:37:03 -68.041931 0.0940 BFGS: 374 14:37:03 -68.043490 0.1014 BFGS: 375 14:37:03 -68.044370 0.1026 BFGS: 376 14:37:03 -68.046463 0.0962 BFGS: 377 14:37:03 -68.047860 0.0861 BFGS: 378 14:37:03 -68.048848 0.0857 BFGS: 379 14:37:03 -68.049244 0.0828 BFGS: 380 14:37:03 -68.049723 0.0743 BFGS: 381 14:37:03 -68.050328 0.0666 BFGS: 382 14:37:03 -68.051612 0.0591 BFGS: 383 14:37:03 -68.054146 0.0508 BFGS: 384 14:37:03 -68.056121 0.0524 BFGS: 385 14:37:03 -68.057715 0.0523 BFGS: 386 14:37:03 -68.058350 0.0482 BFGS: 387 14:37:03 -68.058909 0.0430 BFGS: 388 14:37:03 -68.059927 0.0348 BFGS: 389 14:37:03 -68.061818 0.0380 BFGS: 390 14:37:03 -68.064090 0.0414 BFGS: 391 14:37:03 -68.066327 0.0424 BFGS: 392 14:37:03 -68.068607 0.0398 BFGS: 393 14:37:03 -68.070238 0.0392 BFGS: 394 14:37:03 -68.071741 0.0446 BFGS: 395 14:37:03 -68.072782 0.0524 BFGS: 396 14:37:03 -68.073239 0.0538 BFGS: 397 14:37:03 -68.073538 0.0536 BFGS: 398 14:37:03 -68.073700 0.0526 BFGS: 399 14:37:04 -68.074034 0.0507 BFGS: 400 14:37:04 -68.074472 0.0489 BFGS: 401 14:37:04 -68.075615 0.0440 BFGS: 402 14:37:04 -68.077192 0.0348 BFGS: 403 14:37:04 -68.078740 0.0272 BFGS: 404 14:37:04 -68.079967 0.0183 BFGS: 405 14:37:04 -68.080450 0.0200 BFGS: 406 14:37:04 -68.080498 0.0201 BFGS: 407 14:37:04 -68.080524 0.0192 BFGS: 408 14:37:04 -68.080571 0.0190 BFGS: 409 14:37:04 -68.080958 0.0178 BFGS: 410 14:37:04 -68.081264 0.0164 BFGS: 411 14:37:04 -68.082179 0.0110 BFGS: 412 14:37:04 -68.082489 0.0133 BFGS: 413 14:37:04 -68.082531 0.0142 BFGS: 414 14:37:04 -68.082428 0.0146 BFGS: 415 14:37:04 -68.082390 0.0158 BFGS: 416 14:37:04 -68.082449 0.0148 BFGS: 417 14:37:04 -68.082456 0.0146 BFGS: 418 14:37:04 -68.082507 0.0137 BFGS: 419 14:37:04 -68.082550 0.0128 BFGS: 420 14:37:04 -68.082647 0.0106 BFGS: 421 14:37:04 -68.082774 0.0092 BFGS: 422 14:37:04 -68.082916 0.0077 BFGS: 423 14:37:04 -68.082992 0.0055 BFGS: 424 14:37:04 -68.083011 0.0058 BFGS: 425 14:37:04 -68.083014 0.0059 BFGS: 426 14:37:04 -68.083015 0.0059 BFGS: 427 14:37:04 -68.083017 0.0060 BFGS: 428 14:37:04 -68.083020 0.0059 BFGS: 429 14:37:04 -68.083028 0.0056 BFGS: 430 14:37:04 -68.083043 0.0047 BFGS: 431 14:37:04 -68.083064 0.0028 BFGS: 432 14:37:04 -68.083078 0.0015 BFGS: 433 14:37:04 -68.083082 0.0014 BFGS: 434 14:37:04 -68.083082 0.0014 BFGS: 435 14:37:04 -68.083082 0.0013 BFGS: 436 14:37:04 -68.083082 0.0013 BFGS: 437 14:37:04 -68.083082 0.0012 BFGS: 438 14:37:05 -68.083083 0.0011 BFGS: 439 14:37:05 -68.083084 0.0010 BFGS: 440 14:37:05 -68.083085 0.0010 BFGS: 441 14:37:05 -68.083087 0.0006 BFGS: 442 14:37:05 -68.083088 0.0003 BFGS: 443 14:37:05 -68.083088 0.0001 BFGS: 444 14:37:05 -68.083088 0.0001 BFGS: 445 14:37:05 -68.083088 0.0001 BFGS: 446 14:37:05 -68.083088 0.0001 BFGS: 447 14:37:05 -68.083088 0.0001 BFGS: 448 14:37:05 -68.083088 0.0002 BFGS: 449 14:37:05 -68.083088 0.0001 BFGS: 450 14:37:05 -68.083088 0.0001 BFGS: 451 14:37:05 -68.083088 0.0000 BFGS: 452 14:37:05 -68.083088 0.0000 BFGS: 453 14:37:05 -68.083088 0.0000 BFGS: 454 14:37:05 -68.083088 0.0000 BFGS: 455 14:37:05 -68.083088 0.0000 BFGS: 456 14:37:05 -68.083088 0.0000 BFGS: 457 14:37:05 -68.083088 0.0000 Minimization converged after 457 steps. Maximum force component: 5.943506298233813e-09 eV/Angstrom Maximum stress component: 8.587985491903953e-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 = [[0.69314999 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] [0.69540983 0.45427575 0.26894139] [0.30459017 0.95427575 0.23105861] [0.30459017 0.54572425 0.73105861] [0.69540983 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([[10.616564756432473, 6.450845837395269e-18, -1.3134114197871098], [9.533056745047582e-18, 10.129637466439485, -7.471212933079512e-17], [-0.4109306284909947, -6.338420681653552e-17, 10.775491681319938]]) forces = [[-8.18065099e-11 3.80725384e-09 2.01633568e-09] [ 8.18065099e-11 3.80725384e-09 -2.01633568e-09] [ 8.18065099e-11 -3.80725384e-09 -2.01633568e-09] [-8.18065099e-11 -3.80725384e-09 2.01633568e-09] [ 2.51990658e-09 -5.94350630e-09 -6.39106544e-10] [-2.51990658e-09 -5.94350630e-09 6.39106544e-10] [-2.51990658e-09 5.94350630e-09 6.39106544e-10] [ 2.51990658e-09 5.94350630e-09 -6.39106544e-10] [ 8.01966318e-10 7.76690212e-10 -1.69847405e-09] [-8.01966318e-10 7.76690212e-10 1.69847405e-09] [-8.01966318e-10 -7.76690212e-10 1.69847405e-09] [ 8.01966318e-10 -7.76690212e-10 -1.69847405e-09] [ 8.01153949e-10 -1.18519250e-09 7.45774704e-10] [-8.01153949e-10 -1.18519250e-09 -7.45774704e-10] [-8.01153949e-10 1.18519250e-09 -7.45774704e-10] [ 8.01153949e-10 1.18519250e-09 7.45774704e-10] [ 7.14442713e-10 -6.99380669e-10 -1.58506146e-09] [-7.14442713e-10 -6.99380669e-10 1.58506146e-09] [-7.14442713e-10 6.99380669e-10 1.58506146e-09] [ 7.14442713e-10 6.99380669e-10 -1.58506146e-09] [-1.04861381e-09 2.81331046e-10 5.14823402e-10] [ 1.04861381e-09 2.81331046e-10 -5.14823402e-10] [ 1.04861381e-09 -2.81331046e-10 -5.14823402e-10] [-1.04861381e-09 -2.81331046e-10 5.14823402e-10] [-1.61318151e-09 1.15818558e-09 7.14647489e-10] [ 1.61318151e-09 1.15818558e-09 -7.14647489e-10] [ 1.61318151e-09 -1.15818558e-09 -7.14647489e-10] [-1.61318151e-09 -1.15818558e-09 7.14647489e-10] [-1.70098763e-09 -2.55162145e-09 2.01103275e-09] [ 1.70098763e-09 -2.55162145e-09 -2.01103275e-09] [ 1.70098763e-09 2.55162145e-09 -2.01103275e-09] [-1.70098763e-09 2.55162145e-09 2.01103275e-09]] stress = [-8.58798549e-11 -6.62791353e-12 -8.54582767e-12 9.09358478e-30 -1.10023380e-11 7.36510989e-29] energy per atom = -2.127596498105418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 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 [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3