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: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== 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 15:33:51 70.672629 23.017922 BFGS: 1 15:33:51 51.025499 18.118014 BFGS: 2 15:33:51 33.421661 15.600193 BFGS: 3 15:33:51 18.208772 13.244118 BFGS: 4 15:33:51 5.488853 11.241615 BFGS: 5 15:33:52 -5.205808 9.461623 BFGS: 6 15:33:52 -13.905617 7.935024 BFGS: 7 15:33:52 -21.074112 6.605702 BFGS: 8 15:33:52 -26.742096 5.495251 BFGS: 9 15:33:52 -31.244243 4.566854 BFGS: 10 15:33:52 -34.875350 3.781787 BFGS: 11 15:33:52 -37.862015 3.172101 BFGS: 12 15:33:52 -40.352295 2.721814 BFGS: 13 15:33:52 -42.425190 2.292817 BFGS: 14 15:33:52 -44.111155 1.874346 BFGS: 15 15:33:52 -45.413189 1.464225 BFGS: 16 15:33:52 -46.328065 1.075249 BFGS: 17 15:33:52 -46.871955 0.757123 BFGS: 18 15:33:52 -47.126018 0.657030 BFGS: 19 15:33:52 -47.253118 0.636937 BFGS: 20 15:33:52 -47.509086 0.455776 BFGS: 21 15:33:52 -47.581981 0.395043 BFGS: 22 15:33:52 -47.641958 0.391732 BFGS: 23 15:33:53 -47.728784 0.409344 BFGS: 24 15:33:53 -47.803924 0.376864 BFGS: 25 15:33:53 -47.863128 0.346230 BFGS: 26 15:33:53 -47.907370 0.373881 BFGS: 27 15:33:53 -47.960007 0.422246 BFGS: 28 15:33:53 -48.026054 0.424615 BFGS: 29 15:33:53 -48.081279 0.404788 BFGS: 30 15:33:53 -48.123326 0.417146 BFGS: 31 15:33:53 -48.158730 0.362772 BFGS: 32 15:33:53 -48.197415 0.269011 BFGS: 33 15:33:53 -48.244325 0.340716 BFGS: 34 15:33:53 -48.286981 0.401097 BFGS: 35 15:33:53 -48.328568 0.422714 BFGS: 36 15:33:53 -48.370393 0.435552 BFGS: 37 15:33:53 -48.413147 0.457814 BFGS: 38 15:33:53 -48.460670 0.499454 BFGS: 39 15:33:53 -48.575443 0.502514 BFGS: 40 15:33:53 -48.744499 0.556173 BFGS: 41 15:33:54 -48.973892 0.578650 BFGS: 42 15:33:54 -49.281359 0.642295 BFGS: 43 15:33:54 -49.672506 0.804852 BFGS: 44 15:33:54 -50.155948 0.944301 BFGS: 45 15:33:54 -50.670306 1.016782 BFGS: 46 15:33:54 -51.182747 1.006542 BFGS: 47 15:33:54 -51.663767 0.913087 BFGS: 48 15:33:54 -52.093696 0.742219 BFGS: 49 15:33:54 -52.438184 0.622875 BFGS: 50 15:33:54 -52.670576 0.595154 BFGS: 51 15:33:54 -52.804088 0.646719 BFGS: 52 15:33:54 -52.901485 0.657911 BFGS: 53 15:33:54 -53.072767 0.599097 BFGS: 54 15:33:54 -53.170937 0.534164 BFGS: 55 15:33:54 -53.282448 0.714328 BFGS: 56 15:33:54 -53.440468 0.850135 BFGS: 57 15:33:54 -53.601735 0.913406 BFGS: 58 15:33:54 -53.759915 0.940896 BFGS: 59 15:33:54 -53.923048 0.934957 BFGS: 60 15:33:54 -54.086256 0.904070 BFGS: 61 15:33:54 -54.257434 0.891650 BFGS: 62 15:33:54 -54.428347 0.913739 BFGS: 63 15:33:54 -54.598615 0.858525 BFGS: 64 15:33:55 -54.779555 0.802277 BFGS: 65 15:33:55 -54.966013 0.845914 BFGS: 66 15:33:55 -55.167854 0.842338 BFGS: 67 15:33:55 -55.290535 0.603974 BFGS: 68 15:33:55 -55.385920 0.516738 BFGS: 69 15:33:55 -55.459372 0.406281 BFGS: 70 15:33:55 -55.522663 0.297199 BFGS: 71 15:33:55 -55.556988 0.232273 BFGS: 72 15:33:55 -55.577831 0.169770 BFGS: 73 15:33:55 -55.595272 0.167195 BFGS: 74 15:33:55 -55.612094 0.183632 BFGS: 75 15:33:55 -55.629444 0.199033 BFGS: 76 15:33:55 -55.645578 0.191373 BFGS: 77 15:33:55 -55.659615 0.169539 BFGS: 78 15:33:55 -55.673193 0.159771 BFGS: 79 15:33:55 -55.686442 0.138432 BFGS: 80 15:33:55 -55.698328 0.179480 BFGS: 81 15:33:55 -55.710086 0.205394 BFGS: 82 15:33:55 -55.723764 0.188889 BFGS: 83 15:33:55 -55.741395 0.198960 BFGS: 84 15:33:55 -55.758705 0.182891 BFGS: 85 15:33:56 -55.774645 0.189841 BFGS: 86 15:33:56 -55.788665 0.179282 BFGS: 87 15:33:56 -55.799558 0.161946 BFGS: 88 15:33:56 -55.810571 0.173653 BFGS: 89 15:33:56 -55.821604 0.162453 BFGS: 90 15:33:56 -55.828667 0.120797 BFGS: 91 15:33:56 -55.833562 0.089217 BFGS: 92 15:33:56 -55.837631 0.086039 BFGS: 93 15:33:56 -55.841587 0.083196 BFGS: 94 15:33:56 -55.845633 0.093682 BFGS: 95 15:33:56 -55.850386 0.121972 BFGS: 96 15:33:56 -55.856554 0.130290 BFGS: 97 15:33:56 -55.863309 0.111913 BFGS: 98 15:33:56 -55.868152 0.078656 BFGS: 99 15:33:56 -55.870546 0.072840 BFGS: 100 15:33:56 -55.872416 0.092269 BFGS: 101 15:33:56 -55.875471 0.099779 BFGS: 102 15:33:56 -55.880122 0.084965 BFGS: 103 15:33:56 -55.885308 0.088792 BFGS: 104 15:33:56 -55.889034 0.085325 BFGS: 105 15:33:56 -55.891473 0.082417 BFGS: 106 15:33:56 -55.894342 0.079653 BFGS: 107 15:33:57 -55.898129 0.098033 BFGS: 108 15:33:57 -55.907391 0.107310 BFGS: 109 15:33:57 -55.925156 0.126732 BFGS: 110 15:33:57 -55.956579 0.161023 BFGS: 111 15:33:57 -56.006370 0.221675 BFGS: 112 15:33:57 -56.078243 0.276860 BFGS: 113 15:33:57 -56.172539 0.318474 BFGS: 114 15:33:57 -56.286146 0.340793 BFGS: 115 15:33:57 -56.414174 0.368185 BFGS: 116 15:33:57 -56.553045 0.396460 BFGS: 117 15:33:57 -56.690558 0.417791 BFGS: 118 15:33:57 -56.820584 0.431584 BFGS: 119 15:33:57 -56.936931 0.435547 BFGS: 120 15:33:57 -57.034305 0.428871 BFGS: 121 15:33:57 -57.106757 0.409674 BFGS: 122 15:33:57 -57.154250 0.389535 BFGS: 123 15:33:57 -57.187336 0.427309 BFGS: 124 15:33:57 -57.215114 0.420574 BFGS: 125 15:33:57 -57.241748 0.370600 BFGS: 126 15:33:57 -57.268406 0.288839 BFGS: 127 15:33:57 -57.295807 0.222698 BFGS: 128 15:33:57 -57.326479 0.210275 BFGS: 129 15:33:57 -57.362509 0.261531 BFGS: 130 15:33:57 -57.404372 0.285502 BFGS: 131 15:33:57 -57.448164 0.253672 BFGS: 132 15:33:58 -57.488016 0.230365 BFGS: 133 15:33:58 -57.508481 0.225119 BFGS: 134 15:33:58 -57.532446 0.223473 BFGS: 135 15:33:58 -57.554618 0.216675 BFGS: 136 15:33:58 -57.583434 0.276843 BFGS: 137 15:33:58 -57.615957 0.284323 BFGS: 138 15:33:58 -57.645557 0.256347 BFGS: 139 15:33:58 -57.668987 0.257065 BFGS: 140 15:33:58 -57.693143 0.269082 BFGS: 141 15:33:58 -57.716446 0.270901 BFGS: 142 15:33:58 -57.739598 0.266026 BFGS: 143 15:33:58 -57.762085 0.261156 BFGS: 144 15:33:58 -57.784456 0.252509 BFGS: 145 15:33:58 -57.806909 0.246940 BFGS: 146 15:33:58 -57.830190 0.240497 BFGS: 147 15:33:58 -57.853845 0.236413 BFGS: 148 15:33:58 -57.877581 0.228052 BFGS: 149 15:33:58 -57.901423 0.216473 BFGS: 150 15:33:58 -57.925417 0.216712 BFGS: 151 15:33:58 -57.949158 0.224627 BFGS: 152 15:33:58 -57.964008 0.218216 BFGS: 153 15:33:58 -57.990420 0.192717 BFGS: 154 15:33:58 -58.004804 0.165774 BFGS: 155 15:33:58 -58.031447 0.199967 BFGS: 156 15:33:58 -58.073007 0.264838 BFGS: 157 15:33:58 -58.114400 0.311521 BFGS: 158 15:33:58 -58.155905 0.386627 BFGS: 159 15:33:58 -58.196177 0.406159 BFGS: 160 15:33:58 -58.237231 0.425739 BFGS: 161 15:33:58 -58.278627 0.460336 BFGS: 162 15:33:58 -58.320656 0.483947 BFGS: 163 15:33:58 -58.363001 0.498008 BFGS: 164 15:33:58 -58.405509 0.501238 BFGS: 165 15:33:59 -58.448412 0.492585 BFGS: 166 15:33:59 -58.491991 0.472237 BFGS: 167 15:33:59 -58.536861 0.439606 BFGS: 168 15:33:59 -58.583039 0.395920 BFGS: 169 15:33:59 -58.630613 0.337989 BFGS: 170 15:33:59 -58.677090 0.267644 BFGS: 171 15:33:59 -58.708675 0.185262 BFGS: 172 15:33:59 -58.725833 0.180545 BFGS: 173 15:33:59 -58.750292 0.172901 BFGS: 174 15:33:59 -58.774943 0.153938 BFGS: 175 15:33:59 -58.799620 0.132544 BFGS: 176 15:33:59 -58.818892 0.134388 BFGS: 177 15:33:59 -58.832899 0.129006 BFGS: 178 15:33:59 -58.838675 0.152282 BFGS: 179 15:33:59 -58.845672 0.154132 BFGS: 180 15:33:59 -58.855314 0.148617 BFGS: 181 15:33:59 -58.865963 0.127562 BFGS: 182 15:33:59 -58.881133 0.132305 BFGS: 183 15:33:59 -58.900983 0.151504 BFGS: 184 15:33:59 -58.924276 0.150653 BFGS: 185 15:33:59 -58.942445 0.124514 BFGS: 186 15:33:59 -58.952162 0.117268 BFGS: 187 15:33:59 -58.954758 0.115392 BFGS: 188 15:34:00 -58.957128 0.109927 BFGS: 189 15:34:00 -58.960472 0.096441 BFGS: 190 15:34:00 -58.966254 0.072822 BFGS: 191 15:34:00 -58.973008 0.061779 BFGS: 192 15:34:00 -58.979409 0.058890 BFGS: 193 15:34:00 -58.984975 0.054496 BFGS: 194 15:34:00 -58.987131 0.042527 BFGS: 195 15:34:00 -58.987694 0.032239 BFGS: 196 15:34:00 -58.988131 0.027185 BFGS: 197 15:34:00 -58.988561 0.028017 BFGS: 198 15:34:00 -58.989538 0.035126 BFGS: 199 15:34:00 -58.991263 0.043262 BFGS: 200 15:34:00 -58.993698 0.042879 BFGS: 201 15:34:00 -58.995699 0.029331 BFGS: 202 15:34:00 -58.996644 0.020386 BFGS: 203 15:34:00 -58.996899 0.016974 BFGS: 204 15:34:00 -58.996983 0.014531 BFGS: 205 15:34:00 -58.997054 0.012890 BFGS: 206 15:34:00 -58.997147 0.013649 BFGS: 207 15:34:00 -58.997324 0.015253 BFGS: 208 15:34:00 -58.997641 0.014927 BFGS: 209 15:34:00 -58.998056 0.013939 BFGS: 210 15:34:00 -58.998336 0.008048 BFGS: 211 15:34:00 -58.998413 0.006628 BFGS: 212 15:34:01 -58.998421 0.006964 BFGS: 213 15:34:01 -58.998423 0.007079 BFGS: 214 15:34:01 -58.998429 0.007195 BFGS: 215 15:34:01 -58.998441 0.007356 BFGS: 216 15:34:01 -58.998473 0.007443 BFGS: 217 15:34:01 -58.998549 0.007396 BFGS: 218 15:34:01 -58.998717 0.009576 BFGS: 219 15:34:01 -58.998990 0.011506 BFGS: 220 15:34:01 -58.999240 0.008799 BFGS: 221 15:34:01 -58.999373 0.002926 BFGS: 222 15:34:01 -58.999391 0.000503 BFGS: 223 15:34:01 -58.999392 0.000101 BFGS: 224 15:34:01 -58.999392 0.000038 BFGS: 225 15:34:01 -58.999392 0.000012 BFGS: 226 15:34:01 -58.999392 0.000003 BFGS: 227 15:34:01 -58.999392 0.000001 BFGS: 228 15:34:01 -58.999392 0.000000 BFGS: 229 15:34:01 -58.999392 0.000000 BFGS: 230 15:34:01 -58.999392 0.000000 BFGS: 231 15:34:01 -58.999392 0.000000 Minimization converged after 231 steps. Maximum force component: 6.664077425305764e-09 eV/Angstrom Maximum stress component: 3.2114947468429924e-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 = [[0.37319509 0.83584359 0.44310438] [0.62680491 0.33584359 0.05689562] [0.62680491 0.16415641 0.55689562] [0.37319509 0.66415641 0.94310438] [0.68175622 0.12799787 0.89235775] [0.31824378 0.62799787 0.60764225] [0.31824378 0.87200213 0.10764225] [0.68175622 0.37200213 0.39235775] [0.13949161 0.81971579 0.34869505] [0.86050839 0.31971579 0.15130495] [0.86050839 0.18028421 0.65130495] [0.13949161 0.68028421 0.84869505] [0.20265107 0.64975586 0.17462636] [0.79734893 0.14975586 0.32537364] [0.79734893 0.35024414 0.82537364] [0.20265107 0.85024414 0.67462636] [0.20984787 0.31507447 0.13882868] [0.79015213 0.81507447 0.36117132] [0.79015213 0.68492553 0.86117132] [0.20984787 0.18492553 0.63882868] [0.53593913 0.85375069 0.37135721] [0.46406087 0.35375069 0.12864279] [0.46406087 0.14624931 0.62864279] [0.53593913 0.64624931 0.87135721] [0.59442011 0.66215637 0.20297054] [0.40557989 0.16215637 0.29702946] [0.40557989 0.33784363 0.79702946] [0.59442011 0.83784363 0.70297054] [0.75687162 0.61764531 0.10562199] [0.24312838 0.11764531 0.39437801] [0.24312838 0.38235469 0.89437801] [0.75687162 0.88235469 0.60562199]] cellpar = Cell([[17.179618117013387, -1.5745853388342418e-18, 1.2273149322906205], [-1.1052714839720965e-18, 9.038016583425115, 9.236961607682229e-18], [-6.768093476635009, 1.0235073341422605e-17, 8.852796275124172]]) forces = [[-5.22215799e-09 1.81827169e-09 1.29648870e-09] [ 5.22215799e-09 1.81827169e-09 -1.29648870e-09] [ 5.22215799e-09 -1.81827169e-09 -1.29648870e-09] [-5.22215799e-09 -1.81827169e-09 1.29648870e-09] [-1.23057957e-09 5.64406471e-10 2.13316548e-09] [ 1.23057957e-09 5.64406471e-10 -2.13316548e-09] [ 1.23057957e-09 -5.64406471e-10 -2.13316548e-09] [-1.23057957e-09 -5.64406471e-10 2.13316548e-09] [-2.59376397e-09 3.07404387e-10 2.10051286e-09] [ 2.59376397e-09 3.07404387e-10 -2.10051286e-09] [ 2.59376397e-09 -3.07404387e-10 -2.10051286e-09] [-2.59376397e-09 -3.07404387e-10 2.10051286e-09] [ 2.40259267e-09 -3.97036347e-09 -3.80303197e-09] [-2.40259267e-09 -3.97036347e-09 3.80303197e-09] [-2.40259267e-09 3.97036347e-09 3.80303197e-09] [ 2.40259267e-09 3.97036347e-09 -3.80303197e-09] [ 2.31492603e-12 -7.71280364e-10 3.37723536e-09] [-2.31492603e-12 -7.71280364e-10 -3.37723536e-09] [-2.31492603e-12 7.71280364e-10 -3.37723536e-09] [ 2.31492603e-12 7.71280364e-10 3.37723536e-09] [-4.28588248e-09 5.34658318e-09 2.50942494e-09] [ 4.28588248e-09 5.34658318e-09 -2.50942494e-09] [ 4.28588248e-09 -5.34658318e-09 -2.50942494e-09] [-4.28588248e-09 -5.34658318e-09 2.50942494e-09] [ 6.66407743e-09 -2.31925298e-09 1.61353877e-09] [-6.66407743e-09 -2.31925298e-09 -1.61353877e-09] [-6.66407743e-09 2.31925298e-09 -1.61353877e-09] [ 6.66407743e-09 2.31925298e-09 1.61353877e-09] [-3.37516196e-09 -4.64641624e-11 1.69359326e-09] [ 3.37516196e-09 -4.64641624e-11 -1.69359326e-09] [ 3.37516196e-09 4.64641624e-11 -1.69359326e-09] [-3.37516196e-09 4.64641624e-11 1.69359326e-09]] stress = [-2.08475139e-11 2.30874486e-11 -3.21149475e-11 1.02521448e-30 9.82696807e-12 -3.28653603e-30] energy per atom = -1.8437309874463688 =============================================== ==== 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 15:34:04 70.129219 15.654828 BFGS: 1 15:34:04 47.089000 13.100607 BFGS: 2 15:34:04 28.193847 11.028062 BFGS: 3 15:34:04 12.749716 9.247459 BFGS: 4 15:34:04 0.395593 7.743229 BFGS: 5 15:34:04 -9.593118 6.547370 BFGS: 6 15:34:04 -17.672492 5.704531 BFGS: 7 15:34:04 -24.072778 5.024706 BFGS: 8 15:34:04 -29.295366 4.415693 BFGS: 9 15:34:04 -33.704016 3.835543 BFGS: 10 15:34:04 -37.388447 3.422779 BFGS: 11 15:34:04 -40.491528 3.018451 BFGS: 12 15:34:04 -43.102753 2.608010 BFGS: 13 15:34:04 -45.267516 2.190897 BFGS: 14 15:34:04 -46.998938 1.772503 BFGS: 15 15:34:04 -48.300353 1.493615 BFGS: 16 15:34:04 -49.197713 1.237669 BFGS: 17 15:34:04 -49.772829 1.138425 BFGS: 18 15:34:04 -50.185887 1.205959 BFGS: 19 15:34:04 -50.613176 1.034279 BFGS: 20 15:34:04 -51.083882 1.123958 BFGS: 21 15:34:04 -51.474240 0.956670 BFGS: 22 15:34:04 -51.760218 0.927288 BFGS: 23 15:34:04 -51.983806 0.851656 BFGS: 24 15:34:04 -52.223015 0.652946 BFGS: 25 15:34:04 -52.386161 0.649807 BFGS: 26 15:34:04 -52.495624 0.533233 BFGS: 27 15:34:04 -52.653585 0.699279 BFGS: 28 15:34:04 -52.821461 0.714172 BFGS: 29 15:34:04 -52.991185 0.785108 BFGS: 30 15:34:04 -53.158087 0.827537 BFGS: 31 15:34:04 -53.319200 0.798804 BFGS: 32 15:34:04 -53.470196 0.698810 BFGS: 33 15:34:04 -53.604659 0.530709 BFGS: 34 15:34:04 -53.717022 0.430768 BFGS: 35 15:34:04 -53.804853 0.425008 BFGS: 36 15:34:04 -53.880504 0.467542 BFGS: 37 15:34:04 -54.004635 0.702032 BFGS: 38 15:34:04 -54.120171 0.810907 BFGS: 39 15:34:04 -54.230462 0.769632 BFGS: 40 15:34:04 -54.333083 0.658705 BFGS: 41 15:34:04 -54.427046 0.561674 BFGS: 42 15:34:04 -54.512631 0.524879 BFGS: 43 15:34:04 -54.591059 0.472760 BFGS: 44 15:34:04 -54.665703 0.415160 BFGS: 45 15:34:04 -54.743555 0.471934 BFGS: 46 15:34:04 -54.831411 0.555417 BFGS: 47 15:34:04 -54.927711 0.665757 BFGS: 48 15:34:04 -55.027406 0.789975 BFGS: 49 15:34:04 -55.127921 0.912385 BFGS: 50 15:34:04 -55.232283 1.027435 BFGS: 51 15:34:04 -55.335494 1.128445 BFGS: 52 15:34:04 -55.444980 1.210917 BFGS: 53 15:34:04 -55.568251 1.269098 BFGS: 54 15:34:04 -55.710685 1.329758 BFGS: 55 15:34:04 -55.869555 1.328343 BFGS: 56 15:34:04 -56.038704 1.255085 BFGS: 57 15:34:04 -56.200852 1.192583 BFGS: 58 15:34:04 -56.345980 1.237174 BFGS: 59 15:34:04 -56.469340 1.241499 BFGS: 60 15:34:04 -56.573726 1.212873 BFGS: 61 15:34:04 -56.669111 1.163775 BFGS: 62 15:34:04 -56.772871 1.105190 BFGS: 63 15:34:04 -56.902551 1.039596 BFGS: 64 15:34:04 -57.056709 1.019278 BFGS: 65 15:34:04 -57.206022 0.996893 BFGS: 66 15:34:04 -57.338783 0.931773 BFGS: 67 15:34:04 -57.426078 0.981096 BFGS: 68 15:34:04 -57.519899 1.031103 BFGS: 69 15:34:04 -57.605149 0.989703 BFGS: 70 15:34:04 -57.696559 0.872916 BFGS: 71 15:34:04 -57.780838 0.804856 BFGS: 72 15:34:04 -57.861560 0.902303 BFGS: 73 15:34:04 -57.930231 0.912970 BFGS: 74 15:34:04 -57.988392 0.926879 BFGS: 75 15:34:04 -58.053802 0.924164 BFGS: 76 15:34:04 -58.119791 0.944414 BFGS: 77 15:34:05 -58.178955 0.948557 BFGS: 78 15:34:05 -58.234850 0.955185 BFGS: 79 15:34:05 -58.289758 0.970030 BFGS: 80 15:34:05 -58.344845 0.967042 BFGS: 81 15:34:05 -58.400644 0.936809 BFGS: 82 15:34:05 -58.456756 0.899682 BFGS: 83 15:34:05 -58.512449 0.874593 BFGS: 84 15:34:05 -58.566537 0.849906 BFGS: 85 15:34:05 -58.618036 0.823501 BFGS: 86 15:34:05 -58.665982 0.799339 BFGS: 87 15:34:05 -58.709910 0.775351 BFGS: 88 15:34:05 -58.749565 0.754886 BFGS: 89 15:34:05 -58.785184 0.735454 BFGS: 90 15:34:05 -58.817151 0.720094 BFGS: 91 15:34:05 -58.846146 0.705657 BFGS: 92 15:34:05 -58.872819 0.694935 BFGS: 93 15:34:05 -58.897880 0.684504 BFGS: 94 15:34:05 -58.921890 0.676858 BFGS: 95 15:34:05 -58.945333 0.669202 BFGS: 96 15:34:05 -58.968499 0.663463 BFGS: 97 15:34:05 -58.991579 0.657832 BFGS: 98 15:34:05 -59.014719 0.653638 BFGS: 99 15:34:05 -59.038166 0.649345 BFGS: 100 15:34:05 -59.062322 0.645726 BFGS: 101 15:34:05 -59.087764 0.640853 BFGS: 102 15:34:05 -59.115138 0.635228 BFGS: 103 15:34:05 -59.145005 0.626539 BFGS: 104 15:34:05 -59.177729 0.615814 BFGS: 105 15:34:05 -59.213439 0.600470 BFGS: 106 15:34:05 -59.252146 0.582913 BFGS: 107 15:34:05 -59.293853 0.559581 BFGS: 108 15:34:05 -59.338817 0.535319 BFGS: 109 15:34:05 -59.387704 0.557092 BFGS: 110 15:34:05 -59.442106 0.590034 BFGS: 111 15:34:05 -59.505008 0.630438 BFGS: 112 15:34:05 -59.583203 0.670884 BFGS: 113 15:34:05 -59.679025 0.711593 BFGS: 114 15:34:05 -59.779041 0.721234 BFGS: 115 15:34:05 -59.871659 0.703849 BFGS: 116 15:34:05 -59.987656 0.721300 BFGS: 117 15:34:05 -60.091621 0.750810 BFGS: 118 15:34:05 -60.174427 0.761828 BFGS: 119 15:34:05 -60.246582 0.763631 BFGS: 120 15:34:05 -60.303854 0.756730 BFGS: 121 15:34:05 -60.349045 0.744958 BFGS: 122 15:34:05 -60.382533 0.729826 BFGS: 123 15:34:05 -60.408388 0.713286 BFGS: 124 15:34:05 -60.429792 0.696506 BFGS: 125 15:34:05 -60.450296 0.680361 BFGS: 126 15:34:05 -60.471923 0.665311 BFGS: 127 15:34:05 -60.496337 0.651819 BFGS: 128 15:34:05 -60.556581 0.641978 BFGS: 129 15:34:05 -60.678776 0.635891 BFGS: 130 15:34:05 -60.852267 0.630220 BFGS: 131 15:34:05 -61.070247 0.629828 BFGS: 132 15:34:05 -61.203654 0.712890 BFGS: 133 15:34:05 -61.462026 0.646142 BFGS: 134 15:34:05 -61.643368 0.636249 BFGS: 135 15:34:05 -61.805654 0.624536 BFGS: 136 15:34:05 -61.946114 0.611395 BFGS: 137 15:34:05 -62.074454 0.599248 BFGS: 138 15:34:05 -62.191695 0.587686 BFGS: 139 15:34:05 -62.301457 0.599040 BFGS: 140 15:34:05 -62.405142 0.614068 BFGS: 141 15:34:05 -62.504339 0.624477 BFGS: 142 15:34:05 -62.599871 0.632357 BFGS: 143 15:34:05 -62.692143 0.633046 BFGS: 144 15:34:05 -62.781269 0.628856 BFGS: 145 15:34:05 -62.866994 0.615996 BFGS: 146 15:34:05 -62.949099 0.597991 BFGS: 147 15:34:05 -63.027101 0.571118 BFGS: 148 15:34:05 -63.100780 0.540519 BFGS: 149 15:34:05 -63.169671 0.523738 BFGS: 150 15:34:05 -63.233784 0.548091 BFGS: 151 15:34:05 -63.292871 0.573976 BFGS: 152 15:34:05 -63.347483 0.592142 BFGS: 153 15:34:05 -63.397965 0.614446 BFGS: 154 15:34:05 -63.445768 0.630499 BFGS: 155 15:34:05 -63.491963 0.652322 BFGS: 156 15:34:05 -63.537909 0.672382 BFGS: 157 15:34:05 -63.583867 0.694477 BFGS: 158 15:34:05 -63.629874 0.715814 BFGS: 159 15:34:05 -63.675897 0.736536 BFGS: 160 15:34:05 -63.722189 0.754938 BFGS: 161 15:34:05 -63.769197 0.770251 BFGS: 162 15:34:05 -63.817692 0.781028 BFGS: 163 15:34:05 -63.868660 0.800777 BFGS: 164 15:34:05 -63.923365 0.850323 BFGS: 165 15:34:05 -63.983243 0.894007 BFGS: 166 15:34:05 -64.049971 0.931370 BFGS: 167 15:34:05 -64.125378 0.961746 BFGS: 168 15:34:05 -64.211567 0.984175 BFGS: 169 15:34:05 -64.310873 0.997068 BFGS: 170 15:34:05 -64.426320 0.997967 BFGS: 171 15:34:05 -64.562228 0.980321 BFGS: 172 15:34:05 -64.678825 0.943787 BFGS: 173 15:34:05 -64.774549 0.892763 BFGS: 174 15:34:05 -64.864453 0.828470 BFGS: 175 15:34:05 -64.955936 0.743858 BFGS: 176 15:34:06 -65.054725 0.644290 BFGS: 177 15:34:06 -65.134205 0.551756 BFGS: 178 15:34:06 -65.201924 0.498184 BFGS: 179 15:34:06 -65.265547 0.475570 BFGS: 180 15:34:06 -65.319490 0.439365 BFGS: 181 15:34:06 -65.370044 0.395604 BFGS: 182 15:34:06 -65.410292 0.339687 BFGS: 183 15:34:06 -65.445201 0.281984 BFGS: 184 15:34:06 -65.470265 0.210745 BFGS: 185 15:34:06 -65.487600 0.181457 BFGS: 186 15:34:06 -65.494584 0.160484 BFGS: 187 15:34:06 -65.498013 0.169528 BFGS: 188 15:34:06 -65.502927 0.164322 BFGS: 189 15:34:06 -65.505706 0.164282 BFGS: 190 15:34:06 -65.508334 0.175377 BFGS: 191 15:34:06 -65.512131 0.197350 BFGS: 192 15:34:06 -65.517107 0.220282 BFGS: 193 15:34:06 -65.522732 0.234411 BFGS: 194 15:34:06 -65.529501 0.235315 BFGS: 195 15:34:06 -65.538508 0.228253 BFGS: 196 15:34:06 -65.548682 0.215380 BFGS: 197 15:34:06 -65.556597 0.215925 BFGS: 198 15:34:06 -65.561762 0.222699 BFGS: 199 15:34:06 -65.567283 0.243101 BFGS: 200 15:34:06 -65.574819 0.265420 BFGS: 201 15:34:06 -65.582702 0.284750 BFGS: 202 15:34:06 -65.590984 0.293104 BFGS: 203 15:34:06 -65.599519 0.295187 BFGS: 204 15:34:06 -65.608113 0.290643 BFGS: 205 15:34:06 -65.616758 0.281927 BFGS: 206 15:34:06 -65.625326 0.269468 BFGS: 207 15:34:06 -65.633758 0.254372 BFGS: 208 15:34:06 -65.641909 0.236919 BFGS: 209 15:34:06 -65.649631 0.217660 BFGS: 210 15:34:06 -65.656692 0.196760 BFGS: 211 15:34:06 -65.662844 0.174632 BFGS: 212 15:34:06 -65.667830 0.214011 BFGS: 213 15:34:06 -65.670644 0.225335 BFGS: 214 15:34:06 -65.674884 0.219674 BFGS: 215 15:34:06 -65.678132 0.196015 BFGS: 216 15:34:06 -65.682069 0.178841 BFGS: 217 15:34:06 -65.686956 0.190353 BFGS: 218 15:34:06 -65.691466 0.188234 BFGS: 219 15:34:06 -65.695267 0.177879 BFGS: 220 15:34:06 -65.698628 0.162881 BFGS: 221 15:34:06 -65.701587 0.154759 BFGS: 222 15:34:06 -65.704103 0.140613 BFGS: 223 15:34:06 -65.705502 0.129079 BFGS: 224 15:34:06 -65.707069 0.117092 BFGS: 225 15:34:06 -65.707733 0.121185 BFGS: 226 15:34:06 -65.708188 0.134020 BFGS: 227 15:34:07 -65.708582 0.146552 BFGS: 228 15:34:07 -65.708979 0.154601 BFGS: 229 15:34:07 -65.709332 0.158099 BFGS: 230 15:34:07 -65.709720 0.156378 BFGS: 231 15:34:07 -65.710193 0.156298 BFGS: 232 15:34:07 -65.710701 0.155587 BFGS: 233 15:34:07 -65.711067 0.148650 BFGS: 234 15:34:07 -65.711272 0.143930 BFGS: 235 15:34:07 -65.711408 0.141312 BFGS: 236 15:34:07 -65.711532 0.140639 BFGS: 237 15:34:07 -65.711650 0.138846 BFGS: 238 15:34:07 -65.711780 0.135543 BFGS: 239 15:34:07 -65.711940 0.131714 BFGS: 240 15:34:07 -65.712141 0.130046 BFGS: 241 15:34:07 -65.712346 0.133155 BFGS: 242 15:34:07 -65.712530 0.137497 BFGS: 243 15:34:07 -65.712720 0.141317 BFGS: 244 15:34:07 -65.712954 0.144393 BFGS: 245 15:34:07 -65.713197 0.145289 BFGS: 246 15:34:07 -65.713358 0.143987 BFGS: 247 15:34:07 -65.713438 0.141938 BFGS: 248 15:34:07 -65.713507 0.140196 BFGS: 249 15:34:07 -65.713639 0.137710 BFGS: 250 15:34:07 -65.713931 0.134220 BFGS: 251 15:34:07 -65.714576 0.129028 BFGS: 252 15:34:07 -65.715839 0.122445 BFGS: 253 15:34:07 -65.717404 0.117231 BFGS: 254 15:34:07 -65.718930 0.113960 BFGS: 255 15:34:07 -65.720220 0.111678 BFGS: 256 15:34:07 -65.721092 0.112241 BFGS: 257 15:34:07 -65.721289 0.119684 BFGS: 258 15:34:07 -65.721409 0.123022 BFGS: 259 15:34:07 -65.721552 0.124229 BFGS: 260 15:34:07 -65.721793 0.123704 BFGS: 261 15:34:07 -65.722322 0.120933 BFGS: 262 15:34:07 -65.723412 0.117812 BFGS: 263 15:34:07 -65.724694 0.120557 BFGS: 264 15:34:07 -65.726068 0.117236 BFGS: 265 15:34:08 -65.727194 0.109892 BFGS: 266 15:34:08 -65.728029 0.105290 BFGS: 267 15:34:08 -65.728483 0.112408 BFGS: 268 15:34:08 -65.728556 0.116081 BFGS: 269 15:34:08 -65.728602 0.118022 BFGS: 270 15:34:08 -65.728751 0.122346 BFGS: 271 15:34:08 -65.729036 0.127294 BFGS: 272 15:34:08 -65.729802 0.135093 BFGS: 273 15:34:08 -65.731189 0.142145 BFGS: 274 15:34:08 -65.732697 0.145215 BFGS: 275 15:34:08 -65.734316 0.145945 BFGS: 276 15:34:08 -65.736003 0.145156 BFGS: 277 15:34:08 -65.737724 0.143291 BFGS: 278 15:34:08 -65.739416 0.140681 BFGS: 279 15:34:08 -65.741058 0.137543 BFGS: 280 15:34:08 -65.742645 0.134020 BFGS: 281 15:34:08 -65.744170 0.130213 BFGS: 282 15:34:08 -65.745629 0.126198 BFGS: 283 15:34:08 -65.747019 0.122036 BFGS: 284 15:34:08 -65.748337 0.117771 BFGS: 285 15:34:08 -65.749583 0.113438 BFGS: 286 15:34:08 -65.750755 0.109065 BFGS: 287 15:34:08 -65.751854 0.104673 BFGS: 288 15:34:08 -65.752880 0.100280 BFGS: 289 15:34:08 -65.753835 0.095902 BFGS: 290 15:34:08 -65.754721 0.091550 BFGS: 291 15:34:08 -65.755539 0.087236 BFGS: 292 15:34:08 -65.756292 0.082969 BFGS: 293 15:34:08 -65.756982 0.078760 BFGS: 294 15:34:08 -65.757613 0.074617 BFGS: 295 15:34:08 -65.758187 0.070549 BFGS: 296 15:34:08 -65.758708 0.066565 BFGS: 297 15:34:08 -65.759180 0.062673 BFGS: 298 15:34:08 -65.759606 0.058883 BFGS: 299 15:34:08 -65.759992 0.055202 BFGS: 300 15:34:08 -65.760342 0.051639 BFGS: 301 15:34:08 -65.760661 0.048201 BFGS: 302 15:34:09 -65.760953 0.044895 BFGS: 303 15:34:09 -65.761225 0.041726 BFGS: 304 15:34:09 -65.761480 0.038716 BFGS: 305 15:34:09 -65.761723 0.035863 BFGS: 306 15:34:09 -65.761961 0.033159 BFGS: 307 15:34:09 -65.762197 0.031047 BFGS: 308 15:34:09 -65.762436 0.029847 BFGS: 309 15:34:09 -65.762680 0.028579 BFGS: 310 15:34:09 -65.762933 0.027235 BFGS: 311 15:34:09 -65.763196 0.025804 BFGS: 312 15:34:09 -65.763472 0.024275 BFGS: 313 15:34:09 -65.763762 0.022632 BFGS: 314 15:34:09 -65.764070 0.020853 BFGS: 315 15:34:09 -65.764400 0.018902 BFGS: 316 15:34:09 -65.764765 0.016715 BFGS: 317 15:34:09 -65.765189 0.014159 BFGS: 318 15:34:09 -65.765719 0.011537 BFGS: 319 15:34:09 -65.766559 0.014677 BFGS: 320 15:34:09 -65.768254 0.027149 BFGS: 321 15:34:09 -65.769066 0.030455 BFGS: 322 15:34:09 -65.769728 0.031100 BFGS: 323 15:34:09 -65.770313 0.030283 BFGS: 324 15:34:09 -65.770834 0.028438 BFGS: 325 15:34:09 -65.771293 0.025790 BFGS: 326 15:34:09 -65.771688 0.022494 BFGS: 327 15:34:09 -65.772018 0.018658 BFGS: 328 15:34:09 -65.772279 0.014362 BFGS: 329 15:34:09 -65.772468 0.009667 BFGS: 330 15:34:09 -65.772580 0.004615 BFGS: 331 15:34:09 -65.772612 0.000719 BFGS: 332 15:34:09 -65.772613 0.000472 BFGS: 333 15:34:09 -65.772614 0.000196 BFGS: 334 15:34:09 -65.772614 0.000128 BFGS: 335 15:34:09 -65.772614 0.000026 BFGS: 336 15:34:09 -65.772614 0.000015 BFGS: 337 15:34:09 -65.772614 0.000005 BFGS: 338 15:34:09 -65.772614 0.000001 BFGS: 339 15:34:09 -65.772614 0.000001 BFGS: 340 15:34:10 -65.772614 0.000000 BFGS: 341 15:34:10 -65.772614 0.000000 BFGS: 342 15:34:10 -65.772614 0.000000 BFGS: 343 15:34:10 -65.772614 0.000000 Minimization converged after 343 steps. Maximum force component: 7.214432848866304e-09 eV/Angstrom Maximum stress component: 4.5090344722286267e-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 = [[0.6180642 0.02989454 0.22498288] [0.3819358 0.52989454 0.27501712] [0.3819358 0.97010546 0.77501712] [0.6180642 0.47010546 0.72498288] [0.22706521 0.24642778 0.21537471] [0.77293479 0.74642778 0.28462529] [0.77293479 0.75357222 0.78462529] [0.22706521 0.25357222 0.71537471] [0.87115766 0.23201272 0.87130971] [0.12884234 0.73201272 0.62869029] [0.12884234 0.76798728 0.12869029] [0.87115766 0.26798728 0.37130971] [0.00420469 0.77283372 0.74728892] [0.99579531 0.27283372 0.75271108] [0.99579531 0.22716628 0.25271108] [0.00420469 0.72716628 0.24728892] [0.63217142 0.26287568 0.39862982] [0.36782858 0.76287568 0.10137018] [0.36782858 0.73712432 0.60137018] [0.63217142 0.23712432 0.89862982] [0.23727076 0.02742086 0.88083586] [0.76272924 0.52742086 0.61916414] [0.76272924 0.97257914 0.11916414] [0.23727076 0.47257914 0.38083586] [0.77575067 0.01199243 0.6471975 ] [0.22424933 0.51199243 0.8528025 ] [0.22424933 0.98800757 0.3528025 ] [0.77575067 0.48800757 0.1471975 ] [0.56811377 0.01384636 0.70230025] [0.43188623 0.51384636 0.79769975] [0.43188623 0.98615364 0.29769975] [0.56811377 0.48615364 0.20230025]] cellpar = Cell([[12.260772766870884, -1.088336345935693e-17, 1.4748215869699564], [8.266824484759772e-18, 10.435083763016559, -1.34365432863631e-17], [-12.689967969592907, -8.552786326702278e-19, 7.29451613429295]]) forces = [[-8.24261320e-10 9.21879546e-10 -1.25340283e-09] [ 8.24261320e-10 9.21879546e-10 1.25340283e-09] [ 8.24261320e-10 -9.21879546e-10 1.25340283e-09] [-8.24261320e-10 -9.21879546e-10 -1.25340283e-09] [-6.75014274e-10 6.56106610e-11 -7.21443285e-09] [ 6.75014274e-10 6.56106610e-11 7.21443285e-09] [ 6.75014274e-10 -6.56106610e-11 7.21443285e-09] [-6.75014274e-10 -6.56106610e-11 -7.21443285e-09] [ 2.53765273e-09 -2.87533892e-09 2.58200468e-09] [-2.53765273e-09 -2.87533892e-09 -2.58200468e-09] [-2.53765273e-09 2.87533892e-09 -2.58200468e-09] [ 2.53765273e-09 2.87533892e-09 2.58200468e-09] [ 1.16939874e-09 3.01958153e-09 -1.83053148e-09] [-1.16939874e-09 3.01958153e-09 1.83053148e-09] [-1.16939874e-09 -3.01958153e-09 1.83053148e-09] [ 1.16939874e-09 -3.01958153e-09 -1.83053148e-09] [-4.75669747e-10 -1.83412428e-09 4.07695173e-10] [ 4.75669747e-10 -1.83412428e-09 -4.07695173e-10] [ 4.75669747e-10 1.83412428e-09 -4.07695173e-10] [-4.75669747e-10 1.83412428e-09 4.07695173e-10] [-2.08709965e-09 -1.65373128e-09 2.06024324e-09] [ 2.08709965e-09 -1.65373128e-09 -2.06024324e-09] [ 2.08709965e-09 1.65373128e-09 -2.06024324e-09] [-2.08709965e-09 1.65373128e-09 2.06024324e-09] [ 1.21845200e-09 -8.82611087e-10 1.63777434e-09] [-1.21845200e-09 -8.82611087e-10 -1.63777434e-09] [-1.21845200e-09 8.82611087e-10 -1.63777434e-09] [ 1.21845200e-09 8.82611087e-10 1.63777434e-09] [-6.35309895e-11 2.59394451e-09 -9.78244350e-10] [ 6.35309895e-11 2.59394451e-09 9.78244350e-10] [ 6.35309895e-11 -2.59394451e-09 9.78244350e-10] [-6.35309895e-11 -2.59394451e-09 -9.78244350e-10]] stress = [-3.44668095e-11 -1.72933462e-11 4.50903447e-11 5.85925380e-27 2.38247299e-11 3.13007773e-27] energy per atom = -2.055394178876542 =============================================== ==== 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 15:34:13 69.858694 16.087598 BFGS: 1 15:34:13 46.589183 13.634832 BFGS: 2 15:34:13 27.644764 11.550570 BFGS: 3 15:34:13 12.230619 9.785549 BFGS: 4 15:34:13 -0.198150 8.256883 BFGS: 5 15:34:13 -10.221821 6.906305 BFGS: 6 15:34:13 -18.281991 5.691393 BFGS: 7 15:34:13 -24.719567 4.584113 BFGS: 8 15:34:13 -29.814383 3.569245 BFGS: 9 15:34:13 -33.526171 3.086001 BFGS: 10 15:34:13 -36.131250 2.761627 BFGS: 11 15:34:13 -38.043685 2.496597 BFGS: 12 15:34:13 -39.524503 2.216044 BFGS: 13 15:34:13 -40.717307 1.875876 BFGS: 14 15:34:13 -41.698049 1.458312 BFGS: 15 15:34:13 -42.513221 1.049341 BFGS: 16 15:34:13 -43.207012 1.216912 BFGS: 17 15:34:13 -43.840316 1.380677 BFGS: 18 15:34:13 -44.491471 1.494527 BFGS: 19 15:34:13 -45.120363 1.604699 BFGS: 20 15:34:13 -45.749001 1.741791 BFGS: 21 15:34:13 -46.408904 1.780605 BFGS: 22 15:34:13 -47.111525 1.648909 BFGS: 23 15:34:13 -47.850616 1.349738 BFGS: 24 15:34:13 -48.563929 0.873987 BFGS: 25 15:34:14 -49.004400 0.783226 BFGS: 26 15:34:14 -49.128155 0.730492 BFGS: 27 15:34:14 -49.268943 0.563372 BFGS: 28 15:34:14 -49.391316 0.389107 BFGS: 29 15:34:14 -49.460628 0.369479 BFGS: 30 15:34:14 -49.514884 0.376476 BFGS: 31 15:34:14 -49.588731 0.368490 BFGS: 32 15:34:14 -49.705657 0.488757 BFGS: 33 15:34:14 -49.810482 0.546686 BFGS: 34 15:34:14 -49.906345 0.590871 BFGS: 35 15:34:14 -49.993743 0.642613 BFGS: 36 15:34:14 -50.079303 0.676500 BFGS: 37 15:34:14 -50.168774 0.659335 BFGS: 38 15:34:14 -50.255638 0.579429 BFGS: 39 15:34:14 -50.340477 0.437756 BFGS: 40 15:34:14 -50.423602 0.430135 BFGS: 41 15:34:14 -50.496807 0.457395 BFGS: 42 15:34:14 -50.552679 0.394863 BFGS: 43 15:34:14 -50.605207 0.367376 BFGS: 44 15:34:14 -50.653880 0.328375 BFGS: 45 15:34:14 -50.710587 0.288506 BFGS: 46 15:34:14 -50.753616 0.282569 BFGS: 47 15:34:14 -50.788059 0.279527 BFGS: 48 15:34:14 -50.828013 0.292238 BFGS: 49 15:34:14 -50.873610 0.336671 BFGS: 50 15:34:14 -50.921266 0.432342 BFGS: 51 15:34:14 -50.963779 0.480493 BFGS: 52 15:34:14 -51.005910 0.521603 BFGS: 53 15:34:14 -51.048766 0.562893 BFGS: 54 15:34:14 -51.091775 0.603393 BFGS: 55 15:34:14 -51.136097 0.641315 BFGS: 56 15:34:14 -51.181767 0.676513 BFGS: 57 15:34:14 -51.228435 0.744376 BFGS: 58 15:34:14 -51.275321 0.818684 BFGS: 59 15:34:14 -51.325351 0.892221 BFGS: 60 15:34:14 -51.374549 0.964858 BFGS: 61 15:34:14 -51.424679 1.027613 BFGS: 62 15:34:14 -51.474128 1.074462 BFGS: 63 15:34:14 -51.521874 1.098344 BFGS: 64 15:34:14 -51.566179 1.094762 BFGS: 65 15:34:14 -51.607109 1.105510 BFGS: 66 15:34:15 -51.647086 1.188898 BFGS: 67 15:34:15 -51.686371 1.223667 BFGS: 68 15:34:15 -51.736516 1.209324 BFGS: 69 15:34:15 -51.800921 1.157690 BFGS: 70 15:34:15 -51.874402 1.127430 BFGS: 71 15:34:15 -51.945453 1.133714 BFGS: 72 15:34:15 -52.018836 1.183986 BFGS: 73 15:34:15 -52.096083 1.259228 BFGS: 74 15:34:15 -52.205382 1.305102 BFGS: 75 15:34:15 -52.380623 1.181451 BFGS: 76 15:34:15 -52.583857 0.951325 BFGS: 77 15:34:15 -52.757473 0.800215 BFGS: 78 15:34:15 -52.906068 0.676304 BFGS: 79 15:34:15 -53.026303 0.640417 BFGS: 80 15:34:15 -53.094386 0.623768 BFGS: 81 15:34:15 -53.158831 0.594817 BFGS: 82 15:34:15 -53.213644 0.580131 BFGS: 83 15:34:15 -53.272126 0.628794 BFGS: 84 15:34:15 -53.351053 0.685277 BFGS: 85 15:34:15 -53.433997 0.709263 BFGS: 86 15:34:15 -53.524784 0.719119 BFGS: 87 15:34:15 -53.617494 0.728219 BFGS: 88 15:34:15 -53.709461 0.733807 BFGS: 89 15:34:15 -53.797248 0.727595 BFGS: 90 15:34:15 -53.883471 0.689840 BFGS: 91 15:34:15 -53.975260 0.611982 BFGS: 92 15:34:15 -54.069554 0.645178 BFGS: 93 15:34:15 -54.158307 0.674822 BFGS: 94 15:34:15 -54.288002 0.760960 BFGS: 95 15:34:15 -54.407533 0.887286 BFGS: 96 15:34:15 -54.623895 0.837644 BFGS: 97 15:34:15 -54.817643 0.795435 BFGS: 98 15:34:15 -54.997673 0.730853 BFGS: 99 15:34:15 -55.149929 0.670946 BFGS: 100 15:34:15 -55.266818 0.577041 BFGS: 101 15:34:15 -55.342863 0.530797 BFGS: 102 15:34:16 -55.388740 0.474152 BFGS: 103 15:34:16 -55.473461 0.384527 BFGS: 104 15:34:16 -55.519616 0.331687 BFGS: 105 15:34:16 -55.579275 0.349886 BFGS: 106 15:34:16 -55.645872 0.361229 BFGS: 107 15:34:16 -55.703470 0.399986 BFGS: 108 15:34:16 -55.768016 0.433618 BFGS: 109 15:34:16 -55.856398 0.460180 BFGS: 110 15:34:16 -55.964027 0.483864 BFGS: 111 15:34:16 -56.080659 0.506970 BFGS: 112 15:34:16 -56.190706 0.568860 BFGS: 113 15:34:16 -56.282950 0.679292 BFGS: 114 15:34:16 -56.362306 0.840041 BFGS: 115 15:34:16 -56.445231 0.929554 BFGS: 116 15:34:16 -56.542184 0.943837 BFGS: 117 15:34:16 -56.658882 0.915096 BFGS: 118 15:34:16 -56.775587 0.890877 BFGS: 119 15:34:16 -56.890324 0.890378 BFGS: 120 15:34:16 -57.001207 0.870569 BFGS: 121 15:34:16 -57.107128 0.833779 BFGS: 122 15:34:16 -57.204154 0.797390 BFGS: 123 15:34:16 -57.294367 0.757244 BFGS: 124 15:34:16 -57.389522 0.735425 BFGS: 125 15:34:16 -57.485168 0.758112 BFGS: 126 15:34:16 -57.586102 0.763107 BFGS: 127 15:34:16 -57.685264 0.768305 BFGS: 128 15:34:16 -57.786413 0.760759 BFGS: 129 15:34:16 -57.883262 0.751086 BFGS: 130 15:34:16 -57.978751 0.732731 BFGS: 131 15:34:16 -58.068550 0.711142 BFGS: 132 15:34:16 -58.154743 0.683987 BFGS: 133 15:34:16 -58.235034 0.653930 BFGS: 134 15:34:16 -58.311013 0.630103 BFGS: 135 15:34:16 -58.382066 0.648571 BFGS: 136 15:34:16 -58.449727 0.670021 BFGS: 137 15:34:16 -58.514591 0.695436 BFGS: 138 15:34:17 -58.578229 0.725589 BFGS: 139 15:34:17 -58.641672 0.761704 BFGS: 140 15:34:17 -58.711047 0.802270 BFGS: 141 15:34:17 -58.794459 0.846812 BFGS: 142 15:34:17 -58.900173 0.892986 BFGS: 143 15:34:17 -59.034189 0.939237 BFGS: 144 15:34:17 -59.199413 0.980621 BFGS: 145 15:34:17 -59.393826 1.011686 BFGS: 146 15:34:17 -59.611437 1.046100 BFGS: 147 15:34:17 -59.843709 1.129249 BFGS: 148 15:34:17 -60.081720 1.196712 BFGS: 149 15:34:17 -60.317473 1.251569 BFGS: 150 15:34:17 -60.546893 1.293306 BFGS: 151 15:34:17 -60.763020 1.318500 BFGS: 152 15:34:17 -60.962419 1.322871 BFGS: 153 15:34:17 -61.142917 1.310935 BFGS: 154 15:34:17 -61.304155 1.279324 BFGS: 155 15:34:17 -61.446708 1.238857 BFGS: 156 15:34:17 -61.571161 1.180646 BFGS: 157 15:34:17 -61.680138 1.123301 BFGS: 158 15:34:17 -61.773957 1.050939 BFGS: 159 15:34:17 -61.856878 0.982476 BFGS: 160 15:34:17 -61.930129 0.909678 BFGS: 161 15:34:17 -61.998453 0.839964 BFGS: 162 15:34:17 -62.064156 0.774539 BFGS: 163 15:34:17 -62.130564 0.712808 BFGS: 164 15:34:17 -62.198878 0.721190 BFGS: 165 15:34:17 -62.268891 0.799877 BFGS: 166 15:34:17 -62.333632 0.887551 BFGS: 167 15:34:17 -62.408774 0.951572 BFGS: 168 15:34:17 -62.485746 1.012992 BFGS: 169 15:34:17 -62.577494 1.054407 BFGS: 170 15:34:17 -62.677316 1.085320 BFGS: 171 15:34:17 -62.790527 1.100777 BFGS: 172 15:34:17 -62.912460 1.104127 BFGS: 173 15:34:18 -63.045985 1.093516 BFGS: 174 15:34:18 -63.185969 1.073308 BFGS: 175 15:34:18 -63.334875 1.041013 BFGS: 176 15:34:18 -63.486127 1.003664 BFGS: 177 15:34:18 -63.642573 0.956874 BFGS: 178 15:34:18 -63.796282 0.923848 BFGS: 179 15:34:18 -63.951601 0.916466 BFGS: 180 15:34:18 -64.100264 0.911983 BFGS: 181 15:34:18 -64.248388 0.916117 BFGS: 182 15:34:18 -64.388505 0.930726 BFGS: 183 15:34:18 -64.527171 0.959219 BFGS: 184 15:34:18 -64.661740 0.997014 BFGS: 185 15:34:18 -64.800244 1.042624 BFGS: 186 15:34:18 -64.946175 1.087314 BFGS: 187 15:34:18 -65.107674 1.132222 BFGS: 188 15:34:18 -65.283289 1.170084 BFGS: 189 15:34:18 -65.476148 1.204064 BFGS: 190 15:34:18 -65.681375 1.230083 BFGS: 191 15:34:18 -65.896075 1.254314 BFGS: 192 15:34:18 -66.106210 1.236509 BFGS: 193 15:34:18 -66.313964 1.222679 BFGS: 194 15:34:18 -66.517853 1.171156 BFGS: 195 15:34:18 -66.716567 1.108056 BFGS: 196 15:34:18 -66.913588 1.011109 BFGS: 197 15:34:18 -67.104935 1.022351 BFGS: 198 15:34:18 -67.299683 1.132208 BFGS: 199 15:34:18 -67.487953 1.278255 BFGS: 200 15:34:18 -67.660013 1.385904 BFGS: 201 15:34:18 -67.823274 1.478407 BFGS: 202 15:34:18 -67.984774 1.474387 BFGS: 203 15:34:18 -68.144574 1.392524 BFGS: 204 15:34:18 -68.275445 1.293914 BFGS: 205 15:34:18 -68.412198 1.177106 BFGS: 206 15:34:19 -68.535992 1.071419 BFGS: 207 15:34:19 -68.666379 0.962651 BFGS: 208 15:34:19 -68.789315 0.863965 BFGS: 209 15:34:19 -68.915667 0.771111 BFGS: 210 15:34:19 -69.038099 0.686547 BFGS: 211 15:34:19 -69.161423 0.610813 BFGS: 212 15:34:19 -69.281624 0.551299 BFGS: 213 15:34:19 -69.400472 0.528402 BFGS: 214 15:34:19 -69.515322 0.521186 BFGS: 215 15:34:19 -69.626557 0.520712 BFGS: 216 15:34:19 -69.732670 0.512054 BFGS: 217 15:34:19 -69.834112 0.528259 BFGS: 218 15:34:19 -69.930646 0.552124 BFGS: 219 15:34:19 -70.023000 0.572795 BFGS: 220 15:34:19 -70.111368 0.589564 BFGS: 221 15:34:19 -70.193953 0.602019 BFGS: 222 15:34:19 -70.271029 0.610202 BFGS: 223 15:34:19 -70.343847 0.614372 BFGS: 224 15:34:19 -70.413378 0.614534 BFGS: 225 15:34:19 -70.480276 0.610561 BFGS: 226 15:34:19 -70.545078 0.602203 BFGS: 227 15:34:19 -70.608227 0.631470 BFGS: 228 15:34:19 -70.670183 0.663792 BFGS: 229 15:34:19 -70.731419 0.690992 BFGS: 230 15:34:19 -70.792450 0.711397 BFGS: 231 15:34:19 -70.853791 0.723040 BFGS: 232 15:34:19 -70.915931 0.723873 BFGS: 233 15:34:19 -70.979276 0.711393 BFGS: 234 15:34:19 -71.044109 0.682830 BFGS: 235 15:34:20 -71.110622 0.634330 BFGS: 236 15:34:20 -71.179010 0.560797 BFGS: 237 15:34:20 -71.250204 0.571465 BFGS: 238 15:34:20 -71.307394 0.642754 BFGS: 239 15:34:20 -71.371140 0.646471 BFGS: 240 15:34:20 -71.431439 0.569657 BFGS: 241 15:34:20 -71.485157 0.459414 BFGS: 242 15:34:20 -71.528207 0.383016 BFGS: 243 15:34:20 -71.561832 0.379487 BFGS: 244 15:34:20 -71.588073 0.359950 BFGS: 245 15:34:20 -71.610402 0.378814 BFGS: 246 15:34:20 -71.640101 0.341714 BFGS: 247 15:34:20 -71.671061 0.293612 BFGS: 248 15:34:20 -71.697420 0.237469 BFGS: 249 15:34:20 -71.718949 0.259784 BFGS: 250 15:34:20 -71.733247 0.303244 BFGS: 251 15:34:20 -71.737985 0.302710 BFGS: 252 15:34:20 -71.745505 0.258527 BFGS: 253 15:34:20 -71.751187 0.222107 BFGS: 254 15:34:20 -71.759066 0.147442 BFGS: 255 15:34:20 -71.765141 0.122327 BFGS: 256 15:34:20 -71.768756 0.137059 BFGS: 257 15:34:20 -71.770403 0.149026 BFGS: 258 15:34:20 -71.771556 0.159989 BFGS: 259 15:34:20 -71.772791 0.164017 BFGS: 260 15:34:20 -71.774287 0.168839 BFGS: 261 15:34:20 -71.776139 0.174706 BFGS: 262 15:34:20 -71.778372 0.175261 BFGS: 263 15:34:20 -71.780660 0.169274 BFGS: 264 15:34:21 -71.782418 0.160851 BFGS: 265 15:34:21 -71.783415 0.153579 BFGS: 266 15:34:21 -71.784014 0.148144 BFGS: 267 15:34:21 -71.784619 0.143242 BFGS: 268 15:34:21 -71.785413 0.139120 BFGS: 269 15:34:21 -71.786464 0.138639 BFGS: 270 15:34:21 -71.787748 0.136905 BFGS: 271 15:34:21 -71.789253 0.137214 BFGS: 272 15:34:21 -71.791023 0.137603 BFGS: 273 15:34:21 -71.793116 0.136517 BFGS: 274 15:34:21 -71.795616 0.131659 BFGS: 275 15:34:21 -71.798754 0.119503 BFGS: 276 15:34:21 -71.802785 0.117705 BFGS: 277 15:34:21 -71.807395 0.139717 BFGS: 278 15:34:21 -71.811560 0.153039 BFGS: 279 15:34:21 -71.814647 0.149447 BFGS: 280 15:34:21 -71.817003 0.133245 BFGS: 281 15:34:21 -71.819353 0.111005 BFGS: 282 15:34:21 -71.822131 0.087685 BFGS: 283 15:34:21 -71.825185 0.079034 BFGS: 284 15:34:21 -71.828243 0.088164 BFGS: 285 15:34:21 -71.831313 0.104986 BFGS: 286 15:34:21 -71.834382 0.124157 BFGS: 287 15:34:21 -71.837216 0.130269 BFGS: 288 15:34:21 -71.839794 0.123610 BFGS: 289 15:34:21 -71.842248 0.107250 BFGS: 290 15:34:21 -71.844478 0.085118 BFGS: 291 15:34:21 -71.846237 0.066058 BFGS: 292 15:34:21 -71.847681 0.065448 BFGS: 293 15:34:21 -71.849369 0.065836 BFGS: 294 15:34:22 -71.851697 0.053501 BFGS: 295 15:34:22 -71.854055 0.046431 BFGS: 296 15:34:22 -71.855294 0.044420 BFGS: 297 15:34:22 -71.855577 0.042047 BFGS: 298 15:34:22 -71.855639 0.041252 BFGS: 299 15:34:22 -71.855717 0.041281 BFGS: 300 15:34:22 -71.855873 0.041814 BFGS: 301 15:34:22 -71.856148 0.040961 BFGS: 302 15:34:22 -71.856464 0.039010 BFGS: 303 15:34:22 -71.856639 0.038419 BFGS: 304 15:34:22 -71.856683 0.038421 BFGS: 305 15:34:22 -71.856695 0.038488 BFGS: 306 15:34:22 -71.856706 0.038744 BFGS: 307 15:34:22 -71.856718 0.039004 BFGS: 308 15:34:22 -71.856756 0.039443 BFGS: 309 15:34:22 -71.856825 0.039654 BFGS: 310 15:34:22 -71.856931 0.039041 BFGS: 311 15:34:22 -71.857015 0.037466 BFGS: 312 15:34:22 -71.857046 0.036177 BFGS: 313 15:34:22 -71.857054 0.035743 BFGS: 314 15:34:22 -71.857059 0.035508 BFGS: 315 15:34:22 -71.857073 0.035099 BFGS: 316 15:34:22 -71.857106 0.034311 BFGS: 317 15:34:22 -71.857192 0.032542 BFGS: 318 15:34:22 -71.857393 0.028714 BFGS: 319 15:34:22 -71.857810 0.025456 BFGS: 320 15:34:22 -71.858314 0.021244 BFGS: 321 15:34:22 -71.858789 0.015498 BFGS: 322 15:34:22 -71.859135 0.007075 BFGS: 323 15:34:22 -71.859188 0.001674 BFGS: 324 15:34:23 -71.859192 0.000404 BFGS: 325 15:34:23 -71.859192 0.000068 BFGS: 326 15:34:23 -71.859192 0.000018 BFGS: 327 15:34:23 -71.859192 0.000008 BFGS: 328 15:34:23 -71.859192 0.000002 BFGS: 329 15:34:23 -71.859192 0.000001 BFGS: 330 15:34:23 -71.859192 0.000000 BFGS: 331 15:34:23 -71.859192 0.000000 BFGS: 332 15:34:23 -71.859192 0.000000 Minimization converged after 332 steps. Maximum force component: 7.3615233544405134e-09 eV/Angstrom Maximum stress component: 1.021340801273421e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[5.14452425e-01 6.67725058e-01 3.70713910e-01] [4.85547575e-01 1.67725058e-01 1.29286090e-01] [4.85547575e-01 3.32274942e-01 6.29286090e-01] [5.14452425e-01 8.32274942e-01 8.70713910e-01] [5.14452425e-01 3.32274942e-01 3.70713910e-01] [4.85547575e-01 8.32274942e-01 1.29286090e-01] [4.85547575e-01 6.67725058e-01 6.29286090e-01] [5.14452425e-01 1.67725058e-01 8.70713910e-01] [8.21637776e-01 5.00000000e-01 5.47049632e-01] [1.78362224e-01 9.52828927e-11 9.52950368e-01] [1.78362224e-01 5.00000000e-01 4.52950368e-01] [8.21637776e-01 1.00000000e+00 4.70496316e-02] [8.22381767e-01 4.02439898e-11 7.80252434e-01] [1.77618233e-01 5.00000000e-01 7.19747566e-01] [1.77618233e-01 1.00000000e+00 2.19747566e-01] [8.22381767e-01 5.00000000e-01 2.80252434e-01] [1.93485152e-01 1.63803112e-01 4.57469623e-01] [8.06514848e-01 6.63803112e-01 4.25303769e-02] [8.06514848e-01 8.36196888e-01 5.42530377e-01] [1.93485152e-01 3.36196888e-01 9.57469623e-01] [1.62092360e-01 3.35135057e-01 2.10875242e-01] [8.37907640e-01 8.35135057e-01 2.89124758e-01] [8.37907640e-01 6.64864943e-01 7.89124758e-01] [1.62092360e-01 1.64864943e-01 7.10875242e-01] [1.62092360e-01 6.64864943e-01 2.10875242e-01] [8.37907640e-01 1.64864943e-01 2.89124758e-01] [8.37907640e-01 3.35135057e-01 7.89124758e-01] [1.62092360e-01 8.35135057e-01 7.10875242e-01] [8.06514848e-01 3.36196888e-01 4.25303770e-02] [1.93485152e-01 8.36196888e-01 4.57469623e-01] [1.93485152e-01 6.63803112e-01 9.57469623e-01] [8.06514848e-01 1.63803112e-01 5.42530377e-01]] cellpar = Cell([[8.04234781383092, -1.8078515086337346e-17, -0.21796607444191576], [-7.90934780612604e-18, 9.818998878931813, -7.269992534221623e-17], [-1.3948837514865666, -9.847576738238741e-17, 12.385097270208929]]) forces = [[ 4.08787515e-09 3.06038502e-09 -5.05508660e-09] [-4.08787515e-09 3.06038502e-09 5.05508660e-09] [-4.08787515e-09 -3.06038502e-09 5.05508660e-09] [ 4.08787515e-09 -3.06038502e-09 -5.05508660e-09] [-2.97296692e-09 -3.90788083e-09 -7.36152335e-09] [ 2.97296692e-09 -3.90788083e-09 7.36152335e-09] [ 2.97296692e-09 3.90788083e-09 7.36152335e-09] [-2.97296692e-09 3.90788083e-09 -7.36152335e-09] [ 3.01847224e-09 -3.54619101e-09 5.60698729e-09] [-3.01847224e-09 -3.54619101e-09 -5.60698729e-09] [-3.01847224e-09 3.54619101e-09 -5.60698729e-09] [ 3.01847224e-09 3.54619101e-09 5.60698729e-09] [ 5.58060184e-10 -1.50253188e-09 -3.33758079e-09] [-5.58060184e-10 -1.50253188e-09 3.33758079e-09] [-5.58060184e-10 1.50253188e-09 3.33758079e-09] [ 5.58060184e-10 1.50253188e-09 -3.33758079e-09] [ 3.04653274e-09 1.69192478e-09 -3.35858529e-09] [-3.04653274e-09 1.69192478e-09 3.35858529e-09] [-3.04653274e-09 -1.69192478e-09 3.35858529e-09] [ 3.04653274e-09 -1.69192478e-09 -3.35858529e-09] [ 2.77350403e-09 1.38036558e-09 4.21889461e-09] [-2.77350403e-09 1.38036558e-09 -4.21889461e-09] [-2.77350403e-09 -1.38036558e-09 -4.21889461e-09] [ 2.77350403e-09 -1.38036558e-09 4.21889461e-09] [-6.94188831e-10 -2.73852061e-09 1.95687234e-09] [ 6.94188831e-10 -2.73852061e-09 -1.95687234e-09] [ 6.94188831e-10 2.73852061e-09 -1.95687234e-09] [-6.94188831e-10 2.73852061e-09 1.95687234e-09] [-1.55875914e-09 -2.05216904e-09 1.83375136e-09] [ 1.55875914e-09 -2.05216904e-09 -1.83375136e-09] [ 1.55875914e-09 2.05216904e-09 -1.83375136e-09] [-1.55875914e-09 2.05216904e-09 1.83375136e-09]] stress = [-1.02134080e-10 -6.39020568e-11 -3.04690157e-11 -8.38309254e-27 -1.10210672e-11 -3.03718024e-27] energy per atom = -2.245599744891508 =============================================== ==== 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 15:34:25 68.637975 16.469488 BFGS: 1 15:34:25 45.613743 14.320158 BFGS: 2 15:34:25 27.805789 12.517474 BFGS: 3 15:34:25 13.560183 10.929205 BFGS: 4 15:34:25 1.917009 9.474036 BFGS: 5 15:34:25 -7.759571 8.096296 BFGS: 6 15:34:25 -15.901080 6.757967 BFGS: 7 15:34:25 -22.805628 5.432597 BFGS: 8 15:34:25 -28.690658 4.612296 BFGS: 9 15:34:25 -33.190004 4.016098 BFGS: 10 15:34:25 -36.444999 3.537016 BFGS: 11 15:34:25 -38.904489 3.106752 BFGS: 12 15:34:25 -40.842868 2.677242 BFGS: 13 15:34:25 -42.404521 2.219761 BFGS: 14 15:34:25 -43.655092 1.899529 BFGS: 15 15:34:25 -44.618670 1.609713 BFGS: 16 15:34:25 -45.270012 1.289007 BFGS: 17 15:34:25 -45.675866 1.216068 BFGS: 18 15:34:25 -45.959397 1.072782 BFGS: 19 15:34:25 -46.230057 0.826038 BFGS: 20 15:34:25 -46.494205 0.483039 BFGS: 21 15:34:25 -46.615387 0.363883 BFGS: 22 15:34:25 -46.673909 0.416966 BFGS: 23 15:34:25 -46.754161 0.439165 BFGS: 24 15:34:25 -46.866619 0.587380 BFGS: 25 15:34:25 -47.012008 0.834422 BFGS: 26 15:34:25 -47.169950 1.080641 BFGS: 27 15:34:25 -47.334098 1.244734 BFGS: 28 15:34:25 -47.505588 1.386223 BFGS: 29 15:34:25 -47.692389 1.473847 BFGS: 30 15:34:26 -47.913066 1.455546 BFGS: 31 15:34:26 -48.187287 1.467965 BFGS: 32 15:34:26 -48.516963 1.556672 BFGS: 33 15:34:26 -48.888086 1.634063 BFGS: 34 15:34:26 -49.285773 1.787128 BFGS: 35 15:34:26 -49.700406 1.918795 BFGS: 36 15:34:26 -50.126174 2.013909 BFGS: 37 15:34:26 -50.558447 2.060521 BFGS: 38 15:34:26 -50.991789 2.050694 BFGS: 39 15:34:26 -51.419108 1.981000 BFGS: 40 15:34:26 -51.831546 1.852145 BFGS: 41 15:34:26 -52.218874 1.667950 BFGS: 42 15:34:26 -52.570189 1.434407 BFGS: 43 15:34:26 -52.874982 1.159298 BFGS: 44 15:34:26 -53.124918 1.011482 BFGS: 45 15:34:26 -53.318358 0.903986 BFGS: 46 15:34:26 -53.459506 0.726165 BFGS: 47 15:34:26 -53.603541 0.754114 BFGS: 48 15:34:26 -53.809913 0.680853 BFGS: 49 15:34:26 -53.955265 0.510157 BFGS: 50 15:34:26 -54.063543 0.444432 BFGS: 51 15:34:26 -54.131600 0.410567 BFGS: 52 15:34:26 -54.201386 0.347203 BFGS: 53 15:34:26 -54.238152 0.284825 BFGS: 54 15:34:26 -54.266687 0.245322 BFGS: 55 15:34:26 -54.282793 0.239523 BFGS: 56 15:34:26 -54.294098 0.218718 BFGS: 57 15:34:26 -54.304431 0.201391 BFGS: 58 15:34:26 -54.317509 0.194663 BFGS: 59 15:34:26 -54.334876 0.220080 BFGS: 60 15:34:26 -54.357068 0.230282 BFGS: 61 15:34:26 -54.380817 0.238908 BFGS: 62 15:34:26 -54.403564 0.228344 BFGS: 63 15:34:26 -54.420686 0.212723 BFGS: 64 15:34:26 -54.433147 0.186301 BFGS: 65 15:34:26 -54.443323 0.175437 BFGS: 66 15:34:26 -54.453624 0.161620 BFGS: 67 15:34:27 -54.464813 0.139685 BFGS: 68 15:34:27 -54.474940 0.146832 BFGS: 69 15:34:27 -54.482569 0.137667 BFGS: 70 15:34:27 -54.488677 0.113755 BFGS: 71 15:34:27 -54.494161 0.107251 BFGS: 72 15:34:27 -54.499168 0.108559 BFGS: 73 15:34:27 -54.503235 0.100520 BFGS: 74 15:34:27 -54.506405 0.090417 BFGS: 75 15:34:27 -54.509507 0.109483 BFGS: 76 15:34:27 -54.513235 0.132838 BFGS: 77 15:34:27 -54.517559 0.115855 BFGS: 78 15:34:27 -54.521535 0.115401 BFGS: 79 15:34:27 -54.524372 0.081958 BFGS: 80 15:34:27 -54.526257 0.066981 BFGS: 81 15:34:27 -54.527764 0.066806 BFGS: 82 15:34:27 -54.529154 0.066727 BFGS: 83 15:34:27 -54.530470 0.065912 BFGS: 84 15:34:27 -54.532033 0.063363 BFGS: 85 15:34:27 -54.534505 0.090544 BFGS: 86 15:34:27 -54.538623 0.119716 BFGS: 87 15:34:27 -54.543854 0.127330 BFGS: 88 15:34:27 -54.549404 0.109440 BFGS: 89 15:34:27 -54.554985 0.126839 BFGS: 90 15:34:27 -54.559953 0.117111 BFGS: 91 15:34:27 -54.563513 0.081922 BFGS: 92 15:34:27 -54.566970 0.074432 BFGS: 93 15:34:27 -54.568987 0.062148 BFGS: 94 15:34:27 -54.570404 0.060415 BFGS: 95 15:34:27 -54.571735 0.051316 BFGS: 96 15:34:27 -54.573386 0.062268 BFGS: 97 15:34:27 -54.575216 0.062904 BFGS: 98 15:34:27 -54.577218 0.085133 BFGS: 99 15:34:27 -54.579627 0.089664 BFGS: 100 15:34:27 -54.582681 0.093865 BFGS: 101 15:34:27 -54.585726 0.105117 BFGS: 102 15:34:27 -54.588149 0.077898 BFGS: 103 15:34:27 -54.589420 0.055401 BFGS: 104 15:34:28 -54.590340 0.039289 BFGS: 105 15:34:28 -54.591025 0.042869 BFGS: 106 15:34:28 -54.591612 0.046272 BFGS: 107 15:34:28 -54.592251 0.049668 BFGS: 108 15:34:28 -54.593239 0.054659 BFGS: 109 15:34:28 -54.594822 0.067987 BFGS: 110 15:34:28 -54.596619 0.075380 BFGS: 111 15:34:28 -54.598414 0.069487 BFGS: 112 15:34:28 -54.600086 0.075086 BFGS: 113 15:34:28 -54.601439 0.075181 BFGS: 114 15:34:28 -54.602805 0.069979 BFGS: 115 15:34:28 -54.604683 0.067518 BFGS: 116 15:34:28 -54.606506 0.076159 BFGS: 117 15:34:28 -54.608355 0.083560 BFGS: 118 15:34:28 -54.610296 0.090565 BFGS: 119 15:34:28 -54.612286 0.074352 BFGS: 120 15:34:28 -54.613775 0.046745 BFGS: 121 15:34:28 -54.614678 0.045973 BFGS: 122 15:34:28 -54.615420 0.041927 BFGS: 123 15:34:28 -54.616431 0.047896 BFGS: 124 15:34:28 -54.617682 0.051972 BFGS: 125 15:34:28 -54.618695 0.039263 BFGS: 126 15:34:28 -54.619224 0.032300 BFGS: 127 15:34:28 -54.619542 0.031002 BFGS: 128 15:34:28 -54.619870 0.023282 BFGS: 129 15:34:28 -54.620166 0.015130 BFGS: 130 15:34:28 -54.620310 0.012855 BFGS: 131 15:34:28 -54.620357 0.014056 BFGS: 132 15:34:28 -54.620394 0.014481 BFGS: 133 15:34:28 -54.620483 0.015484 BFGS: 134 15:34:28 -54.620687 0.022402 BFGS: 135 15:34:28 -54.621127 0.030673 BFGS: 136 15:34:28 -54.621823 0.034124 BFGS: 137 15:34:28 -54.622439 0.023405 BFGS: 138 15:34:29 -54.622665 0.009792 BFGS: 139 15:34:29 -54.622702 0.009669 BFGS: 140 15:34:29 -54.622710 0.009668 BFGS: 141 15:34:29 -54.622721 0.009285 BFGS: 142 15:34:29 -54.622754 0.008658 BFGS: 143 15:34:29 -54.622832 0.008789 BFGS: 144 15:34:29 -54.623004 0.012953 BFGS: 145 15:34:29 -54.623299 0.015074 BFGS: 146 15:34:29 -54.623603 0.011339 BFGS: 147 15:34:29 -54.623741 0.004734 BFGS: 148 15:34:29 -54.623764 0.004352 BFGS: 149 15:34:29 -54.623766 0.004369 BFGS: 150 15:34:29 -54.623768 0.004390 BFGS: 151 15:34:29 -54.623773 0.004430 BFGS: 152 15:34:29 -54.623784 0.004413 BFGS: 153 15:34:29 -54.623812 0.004204 BFGS: 154 15:34:29 -54.623865 0.003957 BFGS: 155 15:34:29 -54.623937 0.003981 BFGS: 156 15:34:29 -54.623985 0.002172 BFGS: 157 15:34:29 -54.623998 0.000539 BFGS: 158 15:34:29 -54.623999 0.000351 BFGS: 159 15:34:29 -54.623999 0.000339 BFGS: 160 15:34:29 -54.623999 0.000334 BFGS: 161 15:34:29 -54.623999 0.000351 BFGS: 162 15:34:29 -54.624000 0.000406 BFGS: 163 15:34:29 -54.624000 0.000438 BFGS: 164 15:34:29 -54.624001 0.000370 BFGS: 165 15:34:29 -54.624002 0.000193 BFGS: 166 15:34:29 -54.624002 0.000068 BFGS: 167 15:34:29 -54.624002 0.000060 BFGS: 168 15:34:29 -54.624002 0.000059 BFGS: 169 15:34:29 -54.624002 0.000059 BFGS: 170 15:34:30 -54.624002 0.000058 BFGS: 171 15:34:30 -54.624002 0.000057 BFGS: 172 15:34:30 -54.624002 0.000053 BFGS: 173 15:34:30 -54.624002 0.000045 BFGS: 174 15:34:30 -54.624002 0.000042 BFGS: 175 15:34:30 -54.624002 0.000037 BFGS: 176 15:34:30 -54.624002 0.000017 BFGS: 177 15:34:30 -54.624002 0.000004 BFGS: 178 15:34:30 -54.624002 0.000001 BFGS: 179 15:34:30 -54.624002 0.000000 BFGS: 180 15:34:30 -54.624002 0.000000 BFGS: 181 15:34:30 -54.624002 0.000000 BFGS: 182 15:34:30 -54.624002 0.000000 Minimization converged after 182 steps. Maximum force component: 2.753260199689356e-09 eV/Angstrom Maximum stress component: 1.6511331980975437e-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 = [[0.64115385 0.76256324 0.03269915] [0.35884615 0.26256324 0.46730085] [0.35884615 0.23743676 0.96730085] [0.64115385 0.73743676 0.53269915] [0.79487265 0.57141583 0.95380871] [0.20512735 0.07141583 0.54619129] [0.20512735 0.42858417 0.04619129] [0.79487265 0.92858417 0.45380871] [0.95665734 0.53926082 0.15754988] [0.04334266 0.03926082 0.34245012] [0.04334266 0.46073918 0.84245012] [0.95665734 0.96073918 0.65754988] [0.73466807 0.39251321 0.24668961] [0.26533193 0.89251321 0.25331039] [0.26533193 0.60748679 0.75331039] [0.73466807 0.10748679 0.74668961] [0.60673897 0.5361604 0.41966914] [0.39326103 0.0361604 0.08033086] [0.39326103 0.4638396 0.58033086] [0.60673897 0.9638396 0.91966914] [0.42037646 0.50886016 0.22338907] [0.57962354 0.00886016 0.27661093] [0.57962354 0.49113984 0.77661093] [0.42037646 0.99113984 0.72338907] [0.21786361 0.68265009 0.15605228] [0.78213639 0.18265009 0.34394772] [0.78213639 0.31734991 0.84394772] [0.21786361 0.81734991 0.65605228] [0.41818269 0.6049684 0.96926013] [0.58181731 0.1049684 0.53073987] [0.58181731 0.3950316 0.03073987] [0.41818269 0.8950316 0.46926013]] cellpar = Cell([[9.584616501547313, -1.5436361115060438e-18, -0.492257288018123], [-2.1391793758941854e-18, 13.191594962683014, 4.297952928811186e-18], [0.8403082517091806, 4.024481679480702e-18, 12.744825930394597]]) forces = [[-6.55223725e-10 -1.31937518e-09 2.01363710e-10] [ 6.55223725e-10 -1.31937518e-09 -2.01363710e-10] [ 6.55223725e-10 1.31937518e-09 -2.01363710e-10] [-6.55223725e-10 1.31937518e-09 2.01363710e-10] [-1.07691826e-09 1.06501337e-09 -4.54944781e-10] [ 1.07691826e-09 1.06501337e-09 4.54944781e-10] [ 1.07691826e-09 -1.06501337e-09 4.54944781e-10] [-1.07691826e-09 -1.06501337e-09 -4.54944781e-10] [ 8.53863855e-10 2.47889122e-12 1.37915232e-09] [-8.53863855e-10 2.47889122e-12 -1.37915232e-09] [-8.53863855e-10 -2.47889122e-12 -1.37915232e-09] [ 8.53863855e-10 -2.47889122e-12 1.37915232e-09] [ 2.84367772e-10 -1.50046110e-09 1.39061345e-09] [-2.84367772e-10 -1.50046110e-09 -1.39061345e-09] [-2.84367772e-10 1.50046110e-09 -1.39061345e-09] [ 2.84367772e-10 1.50046110e-09 1.39061345e-09] [-8.61744794e-10 6.57683400e-11 -2.47353614e-09] [ 8.61744794e-10 6.57683400e-11 2.47353614e-09] [ 8.61744794e-10 -6.57683400e-11 2.47353614e-09] [-8.61744794e-10 -6.57683400e-11 -2.47353614e-09] [ 1.45657781e-09 -8.40048853e-10 1.15346635e-09] [-1.45657781e-09 -8.40048853e-10 -1.15346635e-09] [-1.45657781e-09 8.40048853e-10 -1.15346635e-09] [ 1.45657781e-09 8.40048853e-10 1.15346635e-09] [ 1.09687862e-10 2.75326020e-09 1.02646709e-09] [-1.09687862e-10 2.75326020e-09 -1.02646709e-09] [-1.09687862e-10 -2.75326020e-09 -1.02646709e-09] [ 1.09687862e-10 -2.75326020e-09 1.02646709e-09] [ 1.74487714e-09 -3.06492011e-10 -4.43687581e-10] [-1.74487714e-09 -3.06492011e-10 4.43687581e-10] [-1.74487714e-09 3.06492011e-10 4.43687581e-10] [ 1.74487714e-09 3.06492011e-10 -4.43687581e-10]] stress = [-1.48430346e-12 1.65113320e-11 1.03946812e-11 1.30254797e-30 6.93610414e-12 -5.27710938e-30] energy per atom = -1.7070000773752516 =============================================== 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_mC32_12_2i3j. 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