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 16:24:57 70.672629 23.0179 BFGS: 1 16:24:58 51.025499 18.1180 BFGS: 2 16:24:58 33.421661 15.6002 BFGS: 3 16:24:58 18.208772 13.2441 BFGS: 4 16:24:58 5.488853 11.2416 BFGS: 5 16:24:58 -5.205808 9.4616 BFGS: 6 16:24:58 -13.905617 7.9350 BFGS: 7 16:24:58 -21.074112 6.6057 BFGS: 8 16:24:58 -26.742096 5.4953 BFGS: 9 16:24:58 -31.244243 4.5669 BFGS: 10 16:24:58 -34.875350 3.7818 BFGS: 11 16:24:58 -37.862015 3.1721 BFGS: 12 16:24:58 -40.352295 2.7218 BFGS: 13 16:24:58 -42.425190 2.2928 BFGS: 14 16:24:58 -44.111155 1.8743 BFGS: 15 16:24:58 -45.413189 1.4642 BFGS: 16 16:24:58 -46.328065 1.0752 BFGS: 17 16:24:58 -46.871955 0.7571 BFGS: 18 16:24:58 -47.126018 0.6570 BFGS: 19 16:24:58 -47.253118 0.6369 BFGS: 20 16:24:58 -47.509086 0.4558 BFGS: 21 16:24:58 -47.581981 0.3950 BFGS: 22 16:24:58 -47.641958 0.3917 BFGS: 23 16:24:58 -47.728784 0.4093 BFGS: 24 16:24:58 -47.803924 0.3769 BFGS: 25 16:24:58 -47.863128 0.3462 BFGS: 26 16:24:58 -47.907370 0.3739 BFGS: 27 16:24:58 -47.960007 0.4222 BFGS: 28 16:24:58 -48.026054 0.4246 BFGS: 29 16:24:58 -48.081279 0.4048 BFGS: 30 16:24:58 -48.123326 0.4171 BFGS: 31 16:24:58 -48.158730 0.3628 BFGS: 32 16:24:58 -48.197415 0.2690 BFGS: 33 16:24:58 -48.244325 0.3407 BFGS: 34 16:24:58 -48.286981 0.4011 BFGS: 35 16:24:58 -48.328568 0.4227 BFGS: 36 16:24:58 -48.370393 0.4356 BFGS: 37 16:24:58 -48.413147 0.4578 BFGS: 38 16:24:58 -48.460670 0.4995 BFGS: 39 16:24:58 -48.575443 0.5025 BFGS: 40 16:24:58 -48.744499 0.5562 BFGS: 41 16:24:58 -48.973892 0.5786 BFGS: 42 16:24:58 -49.281359 0.6423 BFGS: 43 16:24:58 -49.672506 0.8049 BFGS: 44 16:24:58 -50.155948 0.9443 BFGS: 45 16:24:58 -50.670306 1.0168 BFGS: 46 16:24:59 -51.182747 1.0065 BFGS: 47 16:24:59 -51.663767 0.9131 BFGS: 48 16:24:59 -52.093696 0.7422 BFGS: 49 16:24:59 -52.438184 0.6229 BFGS: 50 16:24:59 -52.670576 0.5952 BFGS: 51 16:24:59 -52.804088 0.6467 BFGS: 52 16:24:59 -52.901485 0.6579 BFGS: 53 16:24:59 -53.072767 0.5991 BFGS: 54 16:24:59 -53.170937 0.5342 BFGS: 55 16:24:59 -53.282448 0.7143 BFGS: 56 16:24:59 -53.440468 0.8501 BFGS: 57 16:24:59 -53.601735 0.9134 BFGS: 58 16:24:59 -53.759915 0.9409 BFGS: 59 16:24:59 -53.923048 0.9350 BFGS: 60 16:24:59 -54.086256 0.9041 BFGS: 61 16:24:59 -54.257434 0.8916 BFGS: 62 16:24:59 -54.428347 0.9137 BFGS: 63 16:24:59 -54.598615 0.8585 BFGS: 64 16:24:59 -54.779555 0.8023 BFGS: 65 16:24:59 -54.966013 0.8459 BFGS: 66 16:24:59 -55.167854 0.8423 BFGS: 67 16:24:59 -55.290535 0.6040 BFGS: 68 16:24:59 -55.385920 0.5167 BFGS: 69 16:24:59 -55.459372 0.4063 BFGS: 70 16:24:59 -55.522663 0.2972 BFGS: 71 16:24:59 -55.556988 0.2323 BFGS: 72 16:24:59 -55.577831 0.1698 BFGS: 73 16:24:59 -55.595272 0.1672 BFGS: 74 16:24:59 -55.612094 0.1836 BFGS: 75 16:24:59 -55.629444 0.1990 BFGS: 76 16:24:59 -55.645578 0.1914 BFGS: 77 16:24:59 -55.659615 0.1695 BFGS: 78 16:24:59 -55.673193 0.1598 BFGS: 79 16:24:59 -55.686442 0.1384 BFGS: 80 16:24:59 -55.698328 0.1795 BFGS: 81 16:24:59 -55.710086 0.2054 BFGS: 82 16:24:59 -55.723764 0.1889 BFGS: 83 16:24:59 -55.741395 0.1990 BFGS: 84 16:25:00 -55.758705 0.1829 BFGS: 85 16:25:00 -55.774645 0.1898 BFGS: 86 16:25:00 -55.788665 0.1793 BFGS: 87 16:25:00 -55.799558 0.1619 BFGS: 88 16:25:00 -55.810571 0.1737 BFGS: 89 16:25:00 -55.821604 0.1625 BFGS: 90 16:25:00 -55.828667 0.1208 BFGS: 91 16:25:00 -55.833562 0.0892 BFGS: 92 16:25:00 -55.837631 0.0860 BFGS: 93 16:25:00 -55.841587 0.0832 BFGS: 94 16:25:00 -55.845633 0.0937 BFGS: 95 16:25:00 -55.850386 0.1220 BFGS: 96 16:25:00 -55.856554 0.1303 BFGS: 97 16:25:00 -55.863309 0.1119 BFGS: 98 16:25:00 -55.868152 0.0787 BFGS: 99 16:25:00 -55.870546 0.0728 BFGS: 100 16:25:00 -55.872416 0.0923 BFGS: 101 16:25:00 -55.875471 0.0998 BFGS: 102 16:25:00 -55.880122 0.0850 BFGS: 103 16:25:00 -55.885308 0.0888 BFGS: 104 16:25:00 -55.889034 0.0853 BFGS: 105 16:25:00 -55.891473 0.0824 BFGS: 106 16:25:00 -55.894342 0.0797 BFGS: 107 16:25:00 -55.898129 0.0980 BFGS: 108 16:25:00 -55.907391 0.1073 BFGS: 109 16:25:00 -55.925156 0.1267 BFGS: 110 16:25:00 -55.956579 0.1610 BFGS: 111 16:25:00 -56.006370 0.2217 BFGS: 112 16:25:00 -56.078243 0.2769 BFGS: 113 16:25:00 -56.172539 0.3185 BFGS: 114 16:25:00 -56.286146 0.3408 BFGS: 115 16:25:00 -56.414174 0.3682 BFGS: 116 16:25:00 -56.553045 0.3965 BFGS: 117 16:25:00 -56.690558 0.4178 BFGS: 118 16:25:00 -56.820584 0.4316 BFGS: 119 16:25:00 -56.936931 0.4355 BFGS: 120 16:25:00 -57.034305 0.4289 BFGS: 121 16:25:01 -57.106757 0.4097 BFGS: 122 16:25:01 -57.154250 0.3895 BFGS: 123 16:25:01 -57.187336 0.4273 BFGS: 124 16:25:01 -57.215114 0.4206 BFGS: 125 16:25:01 -57.241748 0.3706 BFGS: 126 16:25:01 -57.268406 0.2888 BFGS: 127 16:25:01 -57.295807 0.2227 BFGS: 128 16:25:01 -57.326479 0.2103 BFGS: 129 16:25:01 -57.362509 0.2615 BFGS: 130 16:25:01 -57.404372 0.2855 BFGS: 131 16:25:01 -57.448164 0.2537 BFGS: 132 16:25:01 -57.488016 0.2304 BFGS: 133 16:25:01 -57.508481 0.2251 BFGS: 134 16:25:01 -57.532446 0.2235 BFGS: 135 16:25:01 -57.554618 0.2167 BFGS: 136 16:25:01 -57.583434 0.2768 BFGS: 137 16:25:01 -57.615957 0.2843 BFGS: 138 16:25:01 -57.645557 0.2563 BFGS: 139 16:25:01 -57.668987 0.2571 BFGS: 140 16:25:01 -57.693143 0.2691 BFGS: 141 16:25:01 -57.716446 0.2709 BFGS: 142 16:25:01 -57.739598 0.2660 BFGS: 143 16:25:01 -57.762085 0.2612 BFGS: 144 16:25:01 -57.784456 0.2525 BFGS: 145 16:25:01 -57.806909 0.2469 BFGS: 146 16:25:01 -57.830190 0.2405 BFGS: 147 16:25:01 -57.853845 0.2364 BFGS: 148 16:25:01 -57.877581 0.2281 BFGS: 149 16:25:01 -57.901423 0.2165 BFGS: 150 16:25:01 -57.925417 0.2167 BFGS: 151 16:25:01 -57.949158 0.2246 BFGS: 152 16:25:01 -57.964008 0.2182 BFGS: 153 16:25:01 -57.990420 0.1927 BFGS: 154 16:25:01 -58.004804 0.1658 BFGS: 155 16:25:01 -58.031447 0.2000 BFGS: 156 16:25:02 -58.073007 0.2648 BFGS: 157 16:25:02 -58.114400 0.3115 BFGS: 158 16:25:02 -58.155905 0.3866 BFGS: 159 16:25:02 -58.196177 0.4062 BFGS: 160 16:25:02 -58.237231 0.4257 BFGS: 161 16:25:02 -58.278627 0.4603 BFGS: 162 16:25:02 -58.320656 0.4839 BFGS: 163 16:25:02 -58.363001 0.4980 BFGS: 164 16:25:02 -58.405509 0.5012 BFGS: 165 16:25:02 -58.448412 0.4926 BFGS: 166 16:25:02 -58.491991 0.4722 BFGS: 167 16:25:02 -58.536861 0.4396 BFGS: 168 16:25:02 -58.583039 0.3959 BFGS: 169 16:25:02 -58.630613 0.3380 BFGS: 170 16:25:02 -58.677090 0.2676 BFGS: 171 16:25:02 -58.708675 0.1853 BFGS: 172 16:25:02 -58.725833 0.1805 BFGS: 173 16:25:02 -58.750292 0.1729 BFGS: 174 16:25:02 -58.774943 0.1539 BFGS: 175 16:25:02 -58.799620 0.1325 BFGS: 176 16:25:02 -58.818892 0.1344 BFGS: 177 16:25:02 -58.832899 0.1290 BFGS: 178 16:25:02 -58.838675 0.1523 BFGS: 179 16:25:02 -58.845672 0.1541 BFGS: 180 16:25:02 -58.855314 0.1486 BFGS: 181 16:25:02 -58.865963 0.1276 BFGS: 182 16:25:02 -58.881133 0.1323 BFGS: 183 16:25:02 -58.900983 0.1515 BFGS: 184 16:25:02 -58.924276 0.1507 BFGS: 185 16:25:02 -58.942445 0.1245 BFGS: 186 16:25:02 -58.952162 0.1173 BFGS: 187 16:25:02 -58.954758 0.1154 BFGS: 188 16:25:02 -58.957128 0.1099 BFGS: 189 16:25:02 -58.960472 0.0964 BFGS: 190 16:25:02 -58.966254 0.0728 BFGS: 191 16:25:02 -58.973008 0.0618 BFGS: 192 16:25:02 -58.979409 0.0589 BFGS: 193 16:25:03 -58.984975 0.0545 BFGS: 194 16:25:03 -58.987131 0.0425 BFGS: 195 16:25:03 -58.987694 0.0322 BFGS: 196 16:25:03 -58.988131 0.0272 BFGS: 197 16:25:03 -58.988561 0.0280 BFGS: 198 16:25:03 -58.989538 0.0351 BFGS: 199 16:25:03 -58.991263 0.0433 BFGS: 200 16:25:03 -58.993698 0.0429 BFGS: 201 16:25:03 -58.995699 0.0293 BFGS: 202 16:25:03 -58.996644 0.0204 BFGS: 203 16:25:03 -58.996899 0.0170 BFGS: 204 16:25:03 -58.996983 0.0145 BFGS: 205 16:25:03 -58.997054 0.0129 BFGS: 206 16:25:03 -58.997147 0.0136 BFGS: 207 16:25:03 -58.997324 0.0153 BFGS: 208 16:25:03 -58.997641 0.0149 BFGS: 209 16:25:03 -58.998056 0.0139 BFGS: 210 16:25:03 -58.998336 0.0080 BFGS: 211 16:25:03 -58.998413 0.0066 BFGS: 212 16:25:03 -58.998421 0.0070 BFGS: 213 16:25:03 -58.998423 0.0071 BFGS: 214 16:25:03 -58.998429 0.0072 BFGS: 215 16:25:03 -58.998441 0.0074 BFGS: 216 16:25:03 -58.998473 0.0074 BFGS: 217 16:25:03 -58.998549 0.0074 BFGS: 218 16:25:03 -58.998717 0.0096 BFGS: 219 16:25:03 -58.998990 0.0115 BFGS: 220 16:25:03 -58.999240 0.0088 BFGS: 221 16:25:03 -58.999373 0.0029 BFGS: 222 16:25:03 -58.999391 0.0005 BFGS: 223 16:25:03 -58.999392 0.0001 BFGS: 224 16:25:04 -58.999392 0.0000 BFGS: 225 16:25:04 -58.999392 0.0000 BFGS: 226 16:25:04 -58.999392 0.0000 BFGS: 227 16:25:04 -58.999392 0.0000 BFGS: 228 16:25:04 -58.999392 0.0000 BFGS: 229 16:25:04 -58.999392 0.0000 BFGS: 230 16:25:04 -58.999392 0.0000 BFGS: 231 16:25:04 -58.999392 0.0000 Minimization converged after 231 steps. Maximum force component: 6.664068599032716e-09 eV/Angstrom Maximum stress component: 3.211509420686246e-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([[17.179618116984596, -5.156755923673085e-18, 1.2273149322920145], [-2.797279607771253e-18, 9.038016583425115, 1.6473185286770588e-18], [-6.768093476621036, 3.7554090279445065e-18, 8.852796275134851]]) forces = [[-5.22216800e-09 1.81827098e-09 1.29647865e-09] [ 5.22216800e-09 1.81827098e-09 -1.29647865e-09] [ 5.22216800e-09 -1.81827098e-09 -1.29647865e-09] [-5.22216800e-09 -1.81827098e-09 1.29647865e-09] [-1.23056160e-09 5.64407426e-10 2.13315841e-09] [ 1.23056160e-09 5.64407426e-10 -2.13315841e-09] [ 1.23056160e-09 -5.64407426e-10 -2.13315841e-09] [-1.23056160e-09 -5.64407426e-10 2.13315841e-09] [-2.59378006e-09 3.07414188e-10 2.10053492e-09] [ 2.59378006e-09 3.07414188e-10 -2.10053492e-09] [ 2.59378006e-09 -3.07414188e-10 -2.10053492e-09] [-2.59378006e-09 -3.07414188e-10 2.10053492e-09] [ 2.40262132e-09 -3.97035315e-09 -3.80304977e-09] [-2.40262132e-09 -3.97035315e-09 3.80304977e-09] [-2.40262132e-09 3.97035315e-09 3.80304977e-09] [ 2.40262132e-09 3.97035315e-09 -3.80304977e-09] [ 2.30555245e-12 -7.71290708e-10 3.37724093e-09] [-2.30555245e-12 -7.71290708e-10 -3.37724093e-09] [-2.30555245e-12 7.71290708e-10 -3.37724093e-09] [ 2.30555245e-12 7.71290708e-10 3.37724093e-09] [-4.28586868e-09 5.34658174e-09 2.50940205e-09] [ 4.28586868e-09 5.34658174e-09 -2.50940205e-09] [ 4.28586868e-09 -5.34658174e-09 -2.50940205e-09] [-4.28586868e-09 -5.34658174e-09 2.50940205e-09] [ 6.66406860e-09 -2.31925379e-09 1.61356399e-09] [-6.66406860e-09 -2.31925379e-09 -1.61356399e-09] [-6.66406860e-09 2.31925379e-09 -1.61356399e-09] [ 6.66406860e-09 2.31925379e-09 1.61356399e-09] [-3.37516383e-09 -4.64696649e-11 1.69360443e-09] [ 3.37516383e-09 -4.64696649e-11 -1.69360443e-09] [ 3.37516383e-09 4.64696649e-11 -1.69360443e-09] [-3.37516383e-09 4.64696649e-11 1.69360443e-09]] stress = [-2.08477706e-11 2.30873859e-11 -3.21150942e-11 2.59469932e-30 9.82706250e-12 -8.31781476e-30] energy per atom = -1.8437309874463668 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.35696914 0.04837793 0.08538691] [0.07092863 0.19144369 0.07985252] [0.81291411 0.28821875 0.85654043] [0.93948214 0.99215198 0.6859316 ] [0.31900223 0.22845373 0.14785627] [0.2220305 0.09464376 0.86789179] [0.71572353 0.14291176 0.57723071] [0.64957547 0.12842072 0.68085578]] spacegroup = 14 cell = [[12.5091, 0, 0], [0, 10.6049, 0], [-12.742976700604, 0, 9.377778825386]] ========================================= Step Time Energy fmax BFGS: 0 16:25:08 70.129219 15.6548 BFGS: 1 16:25:08 47.089000 13.1006 BFGS: 2 16:25:08 28.193847 11.0281 BFGS: 3 16:25:08 12.749716 9.2475 BFGS: 4 16:25:08 0.395593 7.7432 BFGS: 5 16:25:08 -9.593118 6.5474 BFGS: 6 16:25:08 -17.672492 5.7045 BFGS: 7 16:25:08 -24.072778 5.0247 BFGS: 8 16:25:08 -29.295366 4.4157 BFGS: 9 16:25:08 -33.704016 3.8355 BFGS: 10 16:25:08 -37.388447 3.4228 BFGS: 11 16:25:08 -40.491528 3.0185 BFGS: 12 16:25:08 -43.102753 2.6080 BFGS: 13 16:25:09 -45.267516 2.1909 BFGS: 14 16:25:09 -46.998938 1.7725 BFGS: 15 16:25:09 -48.300353 1.4936 BFGS: 16 16:25:09 -49.197713 1.2377 BFGS: 17 16:25:09 -49.772829 1.1384 BFGS: 18 16:25:09 -50.185887 1.2060 BFGS: 19 16:25:09 -50.613176 1.0343 BFGS: 20 16:25:09 -51.083882 1.1240 BFGS: 21 16:25:09 -51.474240 0.9567 BFGS: 22 16:25:09 -51.760218 0.9273 BFGS: 23 16:25:09 -51.983806 0.8517 BFGS: 24 16:25:09 -52.223015 0.6529 BFGS: 25 16:25:09 -52.386161 0.6498 BFGS: 26 16:25:09 -52.495624 0.5332 BFGS: 27 16:25:09 -52.653585 0.6993 BFGS: 28 16:25:09 -52.821461 0.7142 BFGS: 29 16:25:09 -52.991185 0.7851 BFGS: 30 16:25:09 -53.158087 0.8275 BFGS: 31 16:25:09 -53.319200 0.7988 BFGS: 32 16:25:09 -53.470196 0.6988 BFGS: 33 16:25:09 -53.604659 0.5307 BFGS: 34 16:25:09 -53.717022 0.4308 BFGS: 35 16:25:09 -53.804853 0.4250 BFGS: 36 16:25:09 -53.880504 0.4675 BFGS: 37 16:25:09 -54.004635 0.7020 BFGS: 38 16:25:09 -54.120171 0.8109 BFGS: 39 16:25:09 -54.230462 0.7696 BFGS: 40 16:25:09 -54.333083 0.6587 BFGS: 41 16:25:09 -54.427046 0.5617 BFGS: 42 16:25:09 -54.512631 0.5249 BFGS: 43 16:25:09 -54.591059 0.4728 BFGS: 44 16:25:09 -54.665703 0.4152 BFGS: 45 16:25:09 -54.743555 0.4719 BFGS: 46 16:25:09 -54.831411 0.5554 BFGS: 47 16:25:09 -54.927711 0.6658 BFGS: 48 16:25:09 -55.027406 0.7900 BFGS: 49 16:25:09 -55.127921 0.9124 BFGS: 50 16:25:09 -55.232283 1.0274 BFGS: 51 16:25:09 -55.335494 1.1284 BFGS: 52 16:25:09 -55.444980 1.2109 BFGS: 53 16:25:10 -55.568251 1.2691 BFGS: 54 16:25:10 -55.710685 1.3298 BFGS: 55 16:25:10 -55.869555 1.3283 BFGS: 56 16:25:10 -56.038704 1.2551 BFGS: 57 16:25:10 -56.200852 1.1926 BFGS: 58 16:25:10 -56.345980 1.2372 BFGS: 59 16:25:10 -56.469340 1.2415 BFGS: 60 16:25:10 -56.573726 1.2129 BFGS: 61 16:25:10 -56.669111 1.1638 BFGS: 62 16:25:10 -56.772871 1.1052 BFGS: 63 16:25:10 -56.902551 1.0396 BFGS: 64 16:25:10 -57.056709 1.0193 BFGS: 65 16:25:10 -57.206022 0.9969 BFGS: 66 16:25:10 -57.338783 0.9318 BFGS: 67 16:25:10 -57.426078 0.9811 BFGS: 68 16:25:10 -57.519899 1.0311 BFGS: 69 16:25:10 -57.605149 0.9897 BFGS: 70 16:25:10 -57.696559 0.8729 BFGS: 71 16:25:10 -57.780838 0.8049 BFGS: 72 16:25:10 -57.861560 0.9023 BFGS: 73 16:25:10 -57.930231 0.9130 BFGS: 74 16:25:10 -57.988392 0.9269 BFGS: 75 16:25:10 -58.053802 0.9242 BFGS: 76 16:25:10 -58.119791 0.9444 BFGS: 77 16:25:10 -58.178955 0.9486 BFGS: 78 16:25:10 -58.234850 0.9552 BFGS: 79 16:25:10 -58.289758 0.9700 BFGS: 80 16:25:10 -58.344845 0.9670 BFGS: 81 16:25:10 -58.400644 0.9368 BFGS: 82 16:25:10 -58.456756 0.8997 BFGS: 83 16:25:10 -58.512449 0.8746 BFGS: 84 16:25:10 -58.566537 0.8499 BFGS: 85 16:25:10 -58.618036 0.8235 BFGS: 86 16:25:10 -58.665982 0.7993 BFGS: 87 16:25:10 -58.709910 0.7754 BFGS: 88 16:25:10 -58.749565 0.7549 BFGS: 89 16:25:10 -58.785184 0.7355 BFGS: 90 16:25:10 -58.817151 0.7201 BFGS: 91 16:25:10 -58.846146 0.7057 BFGS: 92 16:25:10 -58.872819 0.6949 BFGS: 93 16:25:10 -58.897880 0.6845 BFGS: 94 16:25:10 -58.921890 0.6769 BFGS: 95 16:25:11 -58.945333 0.6692 BFGS: 96 16:25:11 -58.968499 0.6635 BFGS: 97 16:25:11 -58.991579 0.6578 BFGS: 98 16:25:11 -59.014719 0.6536 BFGS: 99 16:25:11 -59.038166 0.6493 BFGS: 100 16:25:11 -59.062322 0.6457 BFGS: 101 16:25:11 -59.087764 0.6409 BFGS: 102 16:25:11 -59.115138 0.6352 BFGS: 103 16:25:11 -59.145005 0.6265 BFGS: 104 16:25:11 -59.177729 0.6158 BFGS: 105 16:25:11 -59.213439 0.6005 BFGS: 106 16:25:11 -59.252146 0.5829 BFGS: 107 16:25:11 -59.293853 0.5596 BFGS: 108 16:25:11 -59.338817 0.5353 BFGS: 109 16:25:11 -59.387704 0.5571 BFGS: 110 16:25:11 -59.442106 0.5900 BFGS: 111 16:25:11 -59.505008 0.6304 BFGS: 112 16:25:11 -59.583203 0.6709 BFGS: 113 16:25:11 -59.679025 0.7116 BFGS: 114 16:25:11 -59.779041 0.7212 BFGS: 115 16:25:11 -59.871659 0.7038 BFGS: 116 16:25:11 -59.987656 0.7213 BFGS: 117 16:25:11 -60.091621 0.7508 BFGS: 118 16:25:11 -60.174427 0.7618 BFGS: 119 16:25:11 -60.246582 0.7636 BFGS: 120 16:25:11 -60.303854 0.7567 BFGS: 121 16:25:11 -60.349045 0.7450 BFGS: 122 16:25:12 -60.382533 0.7298 BFGS: 123 16:25:12 -60.408388 0.7133 BFGS: 124 16:25:12 -60.429792 0.6965 BFGS: 125 16:25:12 -60.450296 0.6804 BFGS: 126 16:25:12 -60.471923 0.6653 BFGS: 127 16:25:12 -60.496337 0.6518 BFGS: 128 16:25:12 -60.556581 0.6420 BFGS: 129 16:25:12 -60.678776 0.6359 BFGS: 130 16:25:12 -60.852267 0.6302 BFGS: 131 16:25:12 -61.070247 0.6298 BFGS: 132 16:25:12 -61.203654 0.7129 BFGS: 133 16:25:12 -61.462026 0.6461 BFGS: 134 16:25:12 -61.643369 0.6362 BFGS: 135 16:25:12 -61.805654 0.6245 BFGS: 136 16:25:12 -61.946115 0.6114 BFGS: 137 16:25:12 -62.074454 0.5992 BFGS: 138 16:25:12 -62.191696 0.5877 BFGS: 139 16:25:12 -62.301457 0.5990 BFGS: 140 16:25:12 -62.405142 0.6141 BFGS: 141 16:25:12 -62.504339 0.6245 BFGS: 142 16:25:12 -62.599872 0.6324 BFGS: 143 16:25:12 -62.692144 0.6330 BFGS: 144 16:25:12 -62.781270 0.6289 BFGS: 145 16:25:12 -62.866994 0.6160 BFGS: 146 16:25:12 -62.949099 0.5980 BFGS: 147 16:25:12 -63.027101 0.5711 BFGS: 148 16:25:12 -63.100781 0.5405 BFGS: 149 16:25:12 -63.169672 0.5237 BFGS: 150 16:25:12 -63.233785 0.5481 BFGS: 151 16:25:12 -63.292871 0.5740 BFGS: 152 16:25:12 -63.347483 0.5921 BFGS: 153 16:25:12 -63.397966 0.6144 BFGS: 154 16:25:12 -63.445768 0.6305 BFGS: 155 16:25:13 -63.491963 0.6523 BFGS: 156 16:25:13 -63.537909 0.6724 BFGS: 157 16:25:13 -63.583867 0.6945 BFGS: 158 16:25:13 -63.629874 0.7158 BFGS: 159 16:25:13 -63.675897 0.7365 BFGS: 160 16:25:13 -63.722190 0.7549 BFGS: 161 16:25:13 -63.769197 0.7703 BFGS: 162 16:25:13 -63.817692 0.7810 BFGS: 163 16:25:13 -63.868660 0.8008 BFGS: 164 16:25:13 -63.923365 0.8503 BFGS: 165 16:25:13 -63.983243 0.8940 BFGS: 166 16:25:13 -64.049971 0.9314 BFGS: 167 16:25:13 -64.125379 0.9617 BFGS: 168 16:25:13 -64.211567 0.9842 BFGS: 169 16:25:13 -64.310874 0.9971 BFGS: 170 16:25:13 -64.426322 0.9980 BFGS: 171 16:25:13 -64.562230 0.9803 BFGS: 172 16:25:13 -64.678826 0.9438 BFGS: 173 16:25:13 -64.774550 0.8928 BFGS: 174 16:25:13 -64.864454 0.8285 BFGS: 175 16:25:13 -64.955937 0.7439 BFGS: 176 16:25:13 -65.054726 0.6443 BFGS: 177 16:25:13 -65.134206 0.5518 BFGS: 178 16:25:13 -65.201925 0.4982 BFGS: 179 16:25:13 -65.265548 0.4756 BFGS: 180 16:25:13 -65.319491 0.4394 BFGS: 181 16:25:13 -65.370045 0.3956 BFGS: 182 16:25:13 -65.410293 0.3397 BFGS: 183 16:25:13 -65.445201 0.2820 BFGS: 184 16:25:13 -65.470266 0.2107 BFGS: 185 16:25:13 -65.487600 0.1815 BFGS: 186 16:25:13 -65.494584 0.1605 BFGS: 187 16:25:13 -65.498013 0.1695 BFGS: 188 16:25:13 -65.502927 0.1643 BFGS: 189 16:25:14 -65.505706 0.1643 BFGS: 190 16:25:14 -65.508334 0.1754 BFGS: 191 16:25:14 -65.512131 0.1974 BFGS: 192 16:25:14 -65.517107 0.2203 BFGS: 193 16:25:14 -65.522732 0.2344 BFGS: 194 16:25:14 -65.529501 0.2353 BFGS: 195 16:25:14 -65.538508 0.2283 BFGS: 196 16:25:14 -65.548682 0.2154 BFGS: 197 16:25:14 -65.556597 0.2159 BFGS: 198 16:25:14 -65.561762 0.2227 BFGS: 199 16:25:14 -65.567283 0.2431 BFGS: 200 16:25:14 -65.574819 0.2654 BFGS: 201 16:25:14 -65.582701 0.2847 BFGS: 202 16:25:14 -65.590983 0.2931 BFGS: 203 16:25:14 -65.599519 0.2952 BFGS: 204 16:25:14 -65.608113 0.2906 BFGS: 205 16:25:14 -65.616758 0.2819 BFGS: 206 16:25:14 -65.625326 0.2695 BFGS: 207 16:25:14 -65.633758 0.2544 BFGS: 208 16:25:14 -65.641909 0.2369 BFGS: 209 16:25:14 -65.649631 0.2177 BFGS: 210 16:25:14 -65.656692 0.1968 BFGS: 211 16:25:14 -65.662844 0.1746 BFGS: 212 16:25:14 -65.667830 0.2140 BFGS: 213 16:25:14 -65.670643 0.2253 BFGS: 214 16:25:14 -65.674884 0.2197 BFGS: 215 16:25:14 -65.678131 0.1960 BFGS: 216 16:25:14 -65.682069 0.1788 BFGS: 217 16:25:14 -65.686956 0.1904 BFGS: 218 16:25:14 -65.691466 0.1882 BFGS: 219 16:25:14 -65.695267 0.1779 BFGS: 220 16:25:14 -65.698628 0.1629 BFGS: 221 16:25:15 -65.701588 0.1548 BFGS: 222 16:25:15 -65.704103 0.1406 BFGS: 223 16:25:15 -65.705502 0.1291 BFGS: 224 16:25:15 -65.707069 0.1171 BFGS: 225 16:25:15 -65.707733 0.1212 BFGS: 226 16:25:15 -65.708188 0.1340 BFGS: 227 16:25:15 -65.708582 0.1466 BFGS: 228 16:25:15 -65.708979 0.1546 BFGS: 229 16:25:15 -65.709332 0.1581 BFGS: 230 16:25:15 -65.709720 0.1564 BFGS: 231 16:25:15 -65.710193 0.1563 BFGS: 232 16:25:15 -65.710701 0.1556 BFGS: 233 16:25:15 -65.711067 0.1486 BFGS: 234 16:25:15 -65.711272 0.1439 BFGS: 235 16:25:15 -65.711408 0.1413 BFGS: 236 16:25:15 -65.711532 0.1406 BFGS: 237 16:25:15 -65.711650 0.1388 BFGS: 238 16:25:15 -65.711780 0.1355 BFGS: 239 16:25:15 -65.711940 0.1317 BFGS: 240 16:25:15 -65.712141 0.1300 BFGS: 241 16:25:15 -65.712346 0.1332 BFGS: 242 16:25:15 -65.712530 0.1375 BFGS: 243 16:25:15 -65.712720 0.1413 BFGS: 244 16:25:15 -65.712954 0.1444 BFGS: 245 16:25:15 -65.713197 0.1453 BFGS: 246 16:25:15 -65.713358 0.1440 BFGS: 247 16:25:16 -65.713438 0.1419 BFGS: 248 16:25:16 -65.713507 0.1402 BFGS: 249 16:25:16 -65.713639 0.1377 BFGS: 250 16:25:16 -65.713931 0.1342 BFGS: 251 16:25:16 -65.714576 0.1290 BFGS: 252 16:25:16 -65.715839 0.1224 BFGS: 253 16:25:16 -65.717404 0.1172 BFGS: 254 16:25:16 -65.718930 0.1140 BFGS: 255 16:25:16 -65.720220 0.1117 BFGS: 256 16:25:16 -65.721093 0.1122 BFGS: 257 16:25:16 -65.721289 0.1197 BFGS: 258 16:25:16 -65.721409 0.1230 BFGS: 259 16:25:16 -65.721552 0.1242 BFGS: 260 16:25:16 -65.721793 0.1237 BFGS: 261 16:25:16 -65.722322 0.1209 BFGS: 262 16:25:16 -65.723412 0.1178 BFGS: 263 16:25:16 -65.724694 0.1206 BFGS: 264 16:25:16 -65.726068 0.1172 BFGS: 265 16:25:16 -65.727195 0.1099 BFGS: 266 16:25:16 -65.728029 0.1053 BFGS: 267 16:25:16 -65.728483 0.1124 BFGS: 268 16:25:16 -65.728556 0.1161 BFGS: 269 16:25:16 -65.728602 0.1180 BFGS: 270 16:25:16 -65.728751 0.1223 BFGS: 271 16:25:16 -65.729036 0.1273 BFGS: 272 16:25:16 -65.729802 0.1351 BFGS: 273 16:25:16 -65.731189 0.1421 BFGS: 274 16:25:16 -65.732697 0.1452 BFGS: 275 16:25:16 -65.734316 0.1459 BFGS: 276 16:25:16 -65.736003 0.1452 BFGS: 277 16:25:16 -65.737724 0.1433 BFGS: 278 16:25:16 -65.739416 0.1407 BFGS: 279 16:25:16 -65.741058 0.1375 BFGS: 280 16:25:17 -65.742645 0.1340 BFGS: 281 16:25:17 -65.744170 0.1302 BFGS: 282 16:25:17 -65.745629 0.1262 BFGS: 283 16:25:17 -65.747019 0.1220 BFGS: 284 16:25:17 -65.748337 0.1178 BFGS: 285 16:25:17 -65.749583 0.1134 BFGS: 286 16:25:17 -65.750755 0.1091 BFGS: 287 16:25:17 -65.751854 0.1047 BFGS: 288 16:25:17 -65.752880 0.1003 BFGS: 289 16:25:17 -65.753835 0.0959 BFGS: 290 16:25:17 -65.754721 0.0915 BFGS: 291 16:25:17 -65.755539 0.0872 BFGS: 292 16:25:17 -65.756292 0.0830 BFGS: 293 16:25:17 -65.756982 0.0788 BFGS: 294 16:25:17 -65.757613 0.0746 BFGS: 295 16:25:17 -65.758187 0.0705 BFGS: 296 16:25:17 -65.758708 0.0666 BFGS: 297 16:25:17 -65.759180 0.0627 BFGS: 298 16:25:17 -65.759606 0.0589 BFGS: 299 16:25:17 -65.759992 0.0552 BFGS: 300 16:25:17 -65.760342 0.0516 BFGS: 301 16:25:17 -65.760661 0.0482 BFGS: 302 16:25:17 -65.760953 0.0449 BFGS: 303 16:25:17 -65.761225 0.0417 BFGS: 304 16:25:17 -65.761480 0.0387 BFGS: 305 16:25:17 -65.761723 0.0359 BFGS: 306 16:25:17 -65.761961 0.0332 BFGS: 307 16:25:17 -65.762197 0.0310 BFGS: 308 16:25:17 -65.762436 0.0298 BFGS: 309 16:25:17 -65.762680 0.0286 BFGS: 310 16:25:17 -65.762933 0.0272 BFGS: 311 16:25:17 -65.763196 0.0258 BFGS: 312 16:25:17 -65.763472 0.0243 BFGS: 313 16:25:17 -65.763762 0.0226 BFGS: 314 16:25:17 -65.764070 0.0209 BFGS: 315 16:25:18 -65.764400 0.0189 BFGS: 316 16:25:18 -65.764765 0.0167 BFGS: 317 16:25:18 -65.765189 0.0142 BFGS: 318 16:25:18 -65.765719 0.0115 BFGS: 319 16:25:18 -65.766559 0.0147 BFGS: 320 16:25:18 -65.768254 0.0271 BFGS: 321 16:25:18 -65.769066 0.0305 BFGS: 322 16:25:18 -65.769728 0.0311 BFGS: 323 16:25:18 -65.770313 0.0303 BFGS: 324 16:25:18 -65.770834 0.0284 BFGS: 325 16:25:18 -65.771293 0.0258 BFGS: 326 16:25:18 -65.771689 0.0225 BFGS: 327 16:25:18 -65.772018 0.0187 BFGS: 328 16:25:18 -65.772279 0.0144 BFGS: 329 16:25:18 -65.772468 0.0097 BFGS: 330 16:25:18 -65.772580 0.0046 BFGS: 331 16:25:18 -65.772612 0.0007 BFGS: 332 16:25:18 -65.772613 0.0005 BFGS: 333 16:25:18 -65.772614 0.0002 BFGS: 334 16:25:18 -65.772614 0.0001 BFGS: 335 16:25:18 -65.772614 0.0000 BFGS: 336 16:25:18 -65.772614 0.0000 BFGS: 337 16:25:18 -65.772614 0.0000 BFGS: 338 16:25:18 -65.772614 0.0000 BFGS: 339 16:25:18 -65.772614 0.0000 BFGS: 340 16:25:18 -65.772614 0.0000 BFGS: 341 16:25:18 -65.772614 0.0000 BFGS: 342 16:25:18 -65.772614 0.0000 BFGS: 343 16:25:18 -65.772614 0.0000 Minimization converged after 343 steps. Maximum force component: 7.2139036168261656e-09 eV/Angstrom Maximum stress component: 4.511196122994707e-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([[12.260772724630845, -3.948647073253447e-18, 1.474821938127715], [-1.3936373086995404e-17, 10.43508376301606, -2.804095435903682e-17], [-12.689968178513665, -2.2157520574614325e-17, 7.2945157708435]]) forces = [[-8.24599231e-10 9.21998727e-10 -1.25434241e-09] [ 8.24599231e-10 9.21998727e-10 1.25434241e-09] [ 8.24599231e-10 -9.21998727e-10 1.25434241e-09] [-8.24599231e-10 -9.21998727e-10 -1.25434241e-09] [-6.73770170e-10 6.45323447e-11 -7.21390362e-09] [ 6.73770170e-10 6.45323447e-11 7.21390362e-09] [ 6.73770170e-10 -6.45323447e-11 7.21390362e-09] [-6.73770170e-10 -6.45323447e-11 -7.21390362e-09] [ 2.53835713e-09 -2.87530955e-09 2.58145104e-09] [-2.53835713e-09 -2.87530955e-09 -2.58145104e-09] [-2.53835713e-09 2.87530955e-09 -2.58145104e-09] [ 2.53835713e-09 2.87530955e-09 2.58145104e-09] [ 1.17090417e-09 3.01941900e-09 -1.83066673e-09] [-1.17090417e-09 3.01941900e-09 1.83066673e-09] [-1.17090417e-09 -3.01941900e-09 1.83066673e-09] [ 1.17090417e-09 -3.01941900e-09 -1.83066673e-09] [-4.75371326e-10 -1.83423084e-09 4.07037015e-10] [ 4.75371326e-10 -1.83423084e-09 -4.07037015e-10] [ 4.75371326e-10 1.83423084e-09 -4.07037015e-10] [-4.75371326e-10 1.83423084e-09 4.07037015e-10] [-2.08739189e-09 -1.65458356e-09 2.06074263e-09] [ 2.08739189e-09 -1.65458356e-09 -2.06074263e-09] [ 2.08739189e-09 1.65458356e-09 -2.06074263e-09] [-2.08739189e-09 1.65458356e-09 2.06074263e-09] [ 1.21776332e-09 -8.81964146e-10 1.63825861e-09] [-1.21776332e-09 -8.81964146e-10 -1.63825861e-09] [-1.21776332e-09 8.81964146e-10 -1.63825861e-09] [ 1.21776332e-09 8.81964146e-10 1.63825861e-09] [-6.29092538e-11 2.59297298e-09 -9.77849773e-10] [ 6.29092538e-11 2.59297298e-09 9.77849773e-10] [ 6.29092538e-11 -2.59297298e-09 9.77849773e-10] [-6.29092538e-11 -2.59297298e-09 -9.77849773e-10]] stress = [-3.44296871e-11 -1.72769697e-11 4.51119612e-11 3.61440073e-29 2.38249947e-11 -3.84761980e-29] energy per atom = -2.0553941788765417 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.63847071 0.54844893 0.29622148] [0.55159558 0.37973276 0.37539842] [0.69637319 0.35691099 0.51255835] [0.79184407 0.03309186 0.69442095] [0.09109822 0.30385836 0.4710787 ] [0.11399494 0.30007562 0.315956 ] [0.03337717 0.49385843 0.25594572] [0.87344982 0.29614913 0.99290294]] spacegroup = 14 cell = [[9.3092, 0, 0], [0, 10.7819, 0], [-1.5388357485171, 0, 14.953026735049]] ========================================= Step Time Energy fmax BFGS: 0 16:25:23 69.858694 16.0876 BFGS: 1 16:25:23 46.589183 13.6348 BFGS: 2 16:25:23 27.644764 11.5506 BFGS: 3 16:25:23 12.230619 9.7855 BFGS: 4 16:25:23 -0.198150 8.2569 BFGS: 5 16:25:23 -10.221821 6.9063 BFGS: 6 16:25:23 -18.281991 5.6914 BFGS: 7 16:25:23 -24.719567 4.5841 BFGS: 8 16:25:23 -29.814383 3.5692 BFGS: 9 16:25:23 -33.526171 3.0860 BFGS: 10 16:25:23 -36.131250 2.7616 BFGS: 11 16:25:23 -38.043685 2.4966 BFGS: 12 16:25:23 -39.524503 2.2160 BFGS: 13 16:25:23 -40.717307 1.8759 BFGS: 14 16:25:23 -41.698049 1.4583 BFGS: 15 16:25:23 -42.513221 1.0493 BFGS: 16 16:25:23 -43.207012 1.2169 BFGS: 17 16:25:23 -43.840316 1.3807 BFGS: 18 16:25:23 -44.491471 1.4945 BFGS: 19 16:25:23 -45.120363 1.6047 BFGS: 20 16:25:23 -45.749001 1.7418 BFGS: 21 16:25:23 -46.408904 1.7806 BFGS: 22 16:25:23 -47.111525 1.6489 BFGS: 23 16:25:23 -47.850616 1.3497 BFGS: 24 16:25:23 -48.563929 0.8740 BFGS: 25 16:25:23 -49.004400 0.7832 BFGS: 26 16:25:23 -49.128155 0.7305 BFGS: 27 16:25:23 -49.268943 0.5634 BFGS: 28 16:25:23 -49.391316 0.3891 BFGS: 29 16:25:23 -49.460628 0.3695 BFGS: 30 16:25:23 -49.514884 0.3765 BFGS: 31 16:25:23 -49.588731 0.3685 BFGS: 32 16:25:23 -49.705657 0.4888 BFGS: 33 16:25:23 -49.810482 0.5467 BFGS: 34 16:25:23 -49.906345 0.5909 BFGS: 35 16:25:23 -49.993743 0.6426 BFGS: 36 16:25:23 -50.079303 0.6765 BFGS: 37 16:25:23 -50.168774 0.6593 BFGS: 38 16:25:23 -50.255638 0.5794 BFGS: 39 16:25:23 -50.340477 0.4378 BFGS: 40 16:25:23 -50.423602 0.4301 BFGS: 41 16:25:23 -50.496807 0.4574 BFGS: 42 16:25:23 -50.552679 0.3949 BFGS: 43 16:25:23 -50.605207 0.3674 BFGS: 44 16:25:23 -50.653880 0.3284 BFGS: 45 16:25:23 -50.710587 0.2885 BFGS: 46 16:25:23 -50.753616 0.2826 BFGS: 47 16:25:23 -50.788059 0.2795 BFGS: 48 16:25:23 -50.828013 0.2922 BFGS: 49 16:25:23 -50.873610 0.3367 BFGS: 50 16:25:23 -50.921266 0.4323 BFGS: 51 16:25:23 -50.963779 0.4805 BFGS: 52 16:25:23 -51.005910 0.5216 BFGS: 53 16:25:23 -51.048766 0.5629 BFGS: 54 16:25:23 -51.091775 0.6034 BFGS: 55 16:25:23 -51.136097 0.6413 BFGS: 56 16:25:23 -51.181767 0.6765 BFGS: 57 16:25:23 -51.228435 0.7444 BFGS: 58 16:25:23 -51.275321 0.8187 BFGS: 59 16:25:24 -51.325351 0.8922 BFGS: 60 16:25:24 -51.374549 0.9649 BFGS: 61 16:25:24 -51.424679 1.0276 BFGS: 62 16:25:24 -51.474128 1.0745 BFGS: 63 16:25:24 -51.521874 1.0983 BFGS: 64 16:25:24 -51.566179 1.0948 BFGS: 65 16:25:24 -51.607109 1.1055 BFGS: 66 16:25:24 -51.647086 1.1889 BFGS: 67 16:25:24 -51.686371 1.2237 BFGS: 68 16:25:24 -51.736516 1.2093 BFGS: 69 16:25:24 -51.800921 1.1577 BFGS: 70 16:25:24 -51.874402 1.1274 BFGS: 71 16:25:24 -51.945453 1.1337 BFGS: 72 16:25:24 -52.018836 1.1840 BFGS: 73 16:25:24 -52.096083 1.2592 BFGS: 74 16:25:24 -52.205382 1.3051 BFGS: 75 16:25:24 -52.380623 1.1815 BFGS: 76 16:25:24 -52.583857 0.9513 BFGS: 77 16:25:24 -52.757473 0.8002 BFGS: 78 16:25:24 -52.906068 0.6763 BFGS: 79 16:25:24 -53.026303 0.6404 BFGS: 80 16:25:24 -53.094386 0.6238 BFGS: 81 16:25:24 -53.158831 0.5948 BFGS: 82 16:25:24 -53.213644 0.5801 BFGS: 83 16:25:24 -53.272126 0.6288 BFGS: 84 16:25:24 -53.351053 0.6853 BFGS: 85 16:25:24 -53.433997 0.7093 BFGS: 86 16:25:24 -53.524784 0.7191 BFGS: 87 16:25:24 -53.617494 0.7282 BFGS: 88 16:25:24 -53.709461 0.7338 BFGS: 89 16:25:24 -53.797248 0.7276 BFGS: 90 16:25:24 -53.883471 0.6898 BFGS: 91 16:25:24 -53.975260 0.6120 BFGS: 92 16:25:24 -54.069554 0.6452 BFGS: 93 16:25:24 -54.158307 0.6748 BFGS: 94 16:25:24 -54.288002 0.7610 BFGS: 95 16:25:24 -54.407533 0.8873 BFGS: 96 16:25:24 -54.623895 0.8376 BFGS: 97 16:25:24 -54.817643 0.7954 BFGS: 98 16:25:25 -54.997673 0.7309 BFGS: 99 16:25:25 -55.149929 0.6709 BFGS: 100 16:25:25 -55.266818 0.5770 BFGS: 101 16:25:25 -55.342863 0.5308 BFGS: 102 16:25:25 -55.388740 0.4742 BFGS: 103 16:25:25 -55.473461 0.3845 BFGS: 104 16:25:25 -55.519616 0.3317 BFGS: 105 16:25:25 -55.579275 0.3499 BFGS: 106 16:25:25 -55.645872 0.3612 BFGS: 107 16:25:25 -55.703470 0.4000 BFGS: 108 16:25:25 -55.768016 0.4336 BFGS: 109 16:25:25 -55.856398 0.4602 BFGS: 110 16:25:25 -55.964027 0.4839 BFGS: 111 16:25:25 -56.080659 0.5070 BFGS: 112 16:25:25 -56.190706 0.5689 BFGS: 113 16:25:25 -56.282950 0.6793 BFGS: 114 16:25:25 -56.362306 0.8400 BFGS: 115 16:25:25 -56.445231 0.9296 BFGS: 116 16:25:25 -56.542184 0.9438 BFGS: 117 16:25:25 -56.658882 0.9151 BFGS: 118 16:25:25 -56.775587 0.8909 BFGS: 119 16:25:25 -56.890324 0.8904 BFGS: 120 16:25:25 -57.001207 0.8706 BFGS: 121 16:25:25 -57.107128 0.8338 BFGS: 122 16:25:25 -57.204154 0.7974 BFGS: 123 16:25:25 -57.294367 0.7572 BFGS: 124 16:25:25 -57.389522 0.7354 BFGS: 125 16:25:25 -57.485168 0.7581 BFGS: 126 16:25:25 -57.586102 0.7631 BFGS: 127 16:25:25 -57.685264 0.7683 BFGS: 128 16:25:25 -57.786413 0.7608 BFGS: 129 16:25:25 -57.883262 0.7511 BFGS: 130 16:25:25 -57.978751 0.7327 BFGS: 131 16:25:25 -58.068550 0.7111 BFGS: 132 16:25:25 -58.154743 0.6840 BFGS: 133 16:25:25 -58.235034 0.6539 BFGS: 134 16:25:26 -58.311013 0.6301 BFGS: 135 16:25:26 -58.382066 0.6486 BFGS: 136 16:25:26 -58.449727 0.6700 BFGS: 137 16:25:26 -58.514591 0.6954 BFGS: 138 16:25:26 -58.578229 0.7256 BFGS: 139 16:25:26 -58.641672 0.7617 BFGS: 140 16:25:26 -58.711047 0.8023 BFGS: 141 16:25:26 -58.794459 0.8468 BFGS: 142 16:25:26 -58.900173 0.8930 BFGS: 143 16:25:26 -59.034190 0.9392 BFGS: 144 16:25:26 -59.199414 0.9806 BFGS: 145 16:25:26 -59.393828 1.0117 BFGS: 146 16:25:26 -59.611438 1.0461 BFGS: 147 16:25:26 -59.843711 1.1292 BFGS: 148 16:25:26 -60.081722 1.1967 BFGS: 149 16:25:26 -60.317475 1.2516 BFGS: 150 16:25:26 -60.546895 1.2933 BFGS: 151 16:25:26 -60.763022 1.3185 BFGS: 152 16:25:26 -60.962421 1.3229 BFGS: 153 16:25:26 -61.142918 1.3109 BFGS: 154 16:25:26 -61.304156 1.2793 BFGS: 155 16:25:26 -61.446709 1.2389 BFGS: 156 16:25:26 -61.571162 1.1806 BFGS: 157 16:25:26 -61.680139 1.1233 BFGS: 158 16:25:26 -61.773959 1.0509 BFGS: 159 16:25:26 -61.856880 0.9825 BFGS: 160 16:25:26 -61.930130 0.9097 BFGS: 161 16:25:26 -61.998455 0.8400 BFGS: 162 16:25:26 -62.064158 0.7745 BFGS: 163 16:25:26 -62.130566 0.7128 BFGS: 164 16:25:27 -62.198881 0.7212 BFGS: 165 16:25:27 -62.268893 0.7999 BFGS: 166 16:25:27 -62.333636 0.8875 BFGS: 167 16:25:27 -62.408758 0.9516 BFGS: 168 16:25:27 -62.485726 1.0130 BFGS: 169 16:25:27 -62.577477 1.0544 BFGS: 170 16:25:27 -62.677303 1.0853 BFGS: 171 16:25:27 -62.790524 1.1008 BFGS: 172 16:25:27 -62.912469 1.1041 BFGS: 173 16:25:27 -63.046010 1.0935 BFGS: 174 16:25:27 -63.186009 1.0733 BFGS: 175 16:25:27 -63.334933 1.0410 BFGS: 176 16:25:27 -63.486198 1.0037 BFGS: 177 16:25:27 -63.642657 0.9569 BFGS: 178 16:25:27 -63.796373 0.9238 BFGS: 179 16:25:27 -63.951700 0.9164 BFGS: 180 16:25:27 -64.100364 0.9120 BFGS: 181 16:25:27 -64.248491 0.9161 BFGS: 182 16:25:27 -64.388606 0.9307 BFGS: 183 16:25:27 -64.527272 0.9592 BFGS: 184 16:25:27 -64.661844 0.9970 BFGS: 185 16:25:27 -64.800356 1.0427 BFGS: 186 16:25:27 -64.946303 1.0874 BFGS: 187 16:25:27 -65.107822 1.1323 BFGS: 188 16:25:27 -65.283464 1.1702 BFGS: 189 16:25:27 -65.476349 1.2042 BFGS: 190 16:25:27 -65.681570 1.2304 BFGS: 191 16:25:27 -65.896114 1.2547 BFGS: 192 16:25:27 -66.106293 1.2360 BFGS: 193 16:25:27 -66.314276 1.2205 BFGS: 194 16:25:27 -66.518557 1.1692 BFGS: 195 16:25:27 -66.717803 1.1051 BFGS: 196 16:25:27 -66.915330 1.0089 BFGS: 197 16:25:27 -67.107532 1.0187 BFGS: 198 16:25:27 -67.302907 1.1282 BFGS: 199 16:25:28 -67.493444 1.2737 BFGS: 200 16:25:28 -67.666133 1.3821 BFGS: 201 16:25:28 -67.829092 1.4787 BFGS: 202 16:25:28 -67.989816 1.4793 BFGS: 203 16:25:28 -68.149036 1.4028 BFGS: 204 16:25:28 -68.281053 1.3059 BFGS: 205 16:25:28 -68.417842 1.1915 BFGS: 206 16:25:28 -68.541213 1.0883 BFGS: 207 16:25:28 -68.671660 0.9794 BFGS: 208 16:25:28 -68.792567 0.8820 BFGS: 209 16:25:28 -68.917429 0.7883 BFGS: 210 16:25:28 -69.037332 0.7033 BFGS: 211 16:25:28 -69.158344 0.6261 BFGS: 212 16:25:28 -69.275970 0.5565 BFGS: 213 16:25:28 -69.392500 0.5284 BFGS: 214 16:25:28 -69.505228 0.5231 BFGS: 215 16:25:28 -69.614746 0.5203 BFGS: 216 16:25:28 -69.719535 0.5141 BFGS: 217 16:25:28 -69.820037 0.5251 BFGS: 218 16:25:28 -69.915967 0.5490 BFGS: 219 16:25:28 -70.007995 0.5698 BFGS: 220 16:25:28 -70.096294 0.5868 BFGS: 221 16:25:28 -70.180340 0.5998 BFGS: 222 16:25:28 -70.258690 0.6085 BFGS: 223 16:25:28 -70.332597 0.6132 BFGS: 224 16:25:28 -70.403042 0.6139 BFGS: 225 16:25:28 -70.470695 0.6106 BFGS: 226 16:25:28 -70.536094 0.6031 BFGS: 227 16:25:28 -70.599680 0.6229 BFGS: 228 16:25:28 -70.661898 0.6554 BFGS: 229 16:25:28 -70.723203 0.6831 BFGS: 230 16:25:28 -70.784098 0.7043 BFGS: 231 16:25:29 -70.845097 0.7172 BFGS: 232 16:25:29 -70.906708 0.7197 BFGS: 233 16:25:29 -70.969379 0.7095 BFGS: 234 16:25:29 -71.033477 0.6838 BFGS: 235 16:25:29 -71.099294 0.6391 BFGS: 236 16:25:29 -71.167150 0.5704 BFGS: 237 16:25:29 -71.237958 0.5454 BFGS: 238 16:25:29 -71.298248 0.6367 BFGS: 239 16:25:29 -71.357110 0.6563 BFGS: 240 16:25:29 -71.416754 0.5998 BFGS: 241 16:25:29 -71.469522 0.5016 BFGS: 242 16:25:29 -71.517568 0.4028 BFGS: 243 16:25:29 -71.551221 0.3694 BFGS: 244 16:25:29 -71.583285 0.3600 BFGS: 245 16:25:29 -71.604910 0.3884 BFGS: 246 16:25:29 -71.631149 0.3478 BFGS: 247 16:25:29 -71.664823 0.3001 BFGS: 248 16:25:29 -71.692797 0.2420 BFGS: 249 16:25:29 -71.716013 0.2434 BFGS: 250 16:25:29 -71.732250 0.2928 BFGS: 251 16:25:29 -71.738158 0.3047 BFGS: 252 16:25:29 -71.743774 0.2799 BFGS: 253 16:25:29 -71.749935 0.2431 BFGS: 254 16:25:29 -71.757054 0.1721 BFGS: 255 16:25:29 -71.763922 0.1253 BFGS: 256 16:25:29 -71.768496 0.1347 BFGS: 257 16:25:29 -71.770632 0.1442 BFGS: 258 16:25:29 -71.771784 0.1566 BFGS: 259 16:25:29 -71.772895 0.1621 BFGS: 260 16:25:29 -71.774292 0.1650 BFGS: 261 16:25:29 -71.776060 0.1734 BFGS: 262 16:25:29 -71.778223 0.1783 BFGS: 263 16:25:29 -71.780539 0.1756 BFGS: 264 16:25:29 -71.782522 0.1672 BFGS: 265 16:25:30 -71.783783 0.1580 BFGS: 266 16:25:30 -71.784467 0.1508 BFGS: 267 16:25:30 -71.784983 0.1450 BFGS: 268 16:25:30 -71.785616 0.1395 BFGS: 269 16:25:30 -71.786523 0.1386 BFGS: 270 16:25:30 -71.787835 0.1441 BFGS: 271 16:25:30 -71.789589 0.1393 BFGS: 272 16:25:30 -71.791752 0.1254 BFGS: 273 16:25:30 -71.794188 0.1224 BFGS: 274 16:25:30 -71.796763 0.1191 BFGS: 275 16:25:30 -71.799538 0.1127 BFGS: 276 16:25:30 -71.802785 0.1022 BFGS: 277 16:25:30 -71.806564 0.1220 BFGS: 278 16:25:30 -71.810378 0.1411 BFGS: 279 16:25:30 -71.813635 0.1482 BFGS: 280 16:25:30 -71.816365 0.1403 BFGS: 281 16:25:30 -71.819035 0.1217 BFGS: 282 16:25:30 -71.822063 0.0980 BFGS: 283 16:25:30 -71.825376 0.0777 BFGS: 284 16:25:30 -71.828520 0.0813 BFGS: 285 16:25:30 -71.831350 0.0963 BFGS: 286 16:25:30 -71.834036 0.1163 BFGS: 287 16:25:30 -71.836555 0.1260 BFGS: 288 16:25:30 -71.838878 0.1236 BFGS: 289 16:25:30 -71.841167 0.1108 BFGS: 290 16:25:30 -71.843519 0.0899 BFGS: 291 16:25:30 -71.845688 0.0752 BFGS: 292 16:25:30 -71.847428 0.0614 BFGS: 293 16:25:30 -71.849023 0.0661 BFGS: 294 16:25:30 -71.851006 0.0592 BFGS: 295 16:25:30 -71.853312 0.0463 BFGS: 296 16:25:30 -71.854944 0.0451 BFGS: 297 16:25:30 -71.855477 0.0442 BFGS: 298 16:25:31 -71.855573 0.0430 BFGS: 299 16:25:31 -71.855628 0.0424 BFGS: 300 16:25:31 -71.855747 0.0418 BFGS: 301 16:25:31 -71.855956 0.0411 BFGS: 302 16:25:31 -71.856271 0.0400 BFGS: 303 16:25:31 -71.856513 0.0391 BFGS: 304 16:25:31 -71.856597 0.0390 BFGS: 305 16:25:31 -71.856616 0.0391 BFGS: 306 16:25:31 -71.856625 0.0393 BFGS: 307 16:25:31 -71.856638 0.0396 BFGS: 308 16:25:31 -71.856660 0.0399 BFGS: 309 16:25:31 -71.856716 0.0403 BFGS: 310 16:25:31 -71.856811 0.0402 BFGS: 311 16:25:31 -71.856923 0.0389 BFGS: 312 16:25:31 -71.856986 0.0371 BFGS: 313 16:25:31 -71.857003 0.0362 BFGS: 314 16:25:31 -71.857008 0.0360 BFGS: 315 16:25:31 -71.857018 0.0356 BFGS: 316 16:25:31 -71.857042 0.0350 BFGS: 317 16:25:31 -71.857102 0.0337 BFGS: 318 16:25:31 -71.857247 0.0309 BFGS: 319 16:25:31 -71.857572 0.0281 BFGS: 320 16:25:31 -71.858096 0.0250 BFGS: 321 16:25:31 -71.858598 0.0190 BFGS: 322 16:25:31 -71.859026 0.0111 BFGS: 323 16:25:31 -71.859182 0.0030 BFGS: 324 16:25:31 -71.859191 0.0007 BFGS: 325 16:25:31 -71.859192 0.0001 BFGS: 326 16:25:31 -71.859192 0.0000 BFGS: 327 16:25:31 -71.859192 0.0000 BFGS: 328 16:25:31 -71.859192 0.0000 BFGS: 329 16:25:32 -71.859192 0.0000 BFGS: 330 16:25:32 -71.859192 0.0000 BFGS: 331 16:25:32 -71.859192 0.0000 BFGS: 332 16:25:32 -71.859192 0.0000 BFGS: 333 16:25:32 -71.859192 0.0000 Minimization converged after 333 steps. Maximum force component: 5.283477794160164e-09 eV/Angstrom Maximum stress component: 3.549818104499254e-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 = [[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 5.27469179e-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 2.25003725e-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 2.10875243e-01] [8.37907640e-01 8.35135057e-01 2.89124757e-01] [8.37907640e-01 6.64864943e-01 7.89124757e-01] [1.62092360e-01 1.64864943e-01 7.10875243e-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([[8.042373160697442, -3.714961493526023e-17, -0.21702883693498945], [-3.90005339451204e-17, 9.818998879226163, -1.0863070401910697e-16], [-1.3963270708373043, -1.5683256563066797e-16, 12.384934629484267]]) forces = [[ 3.22848126e-10 2.29201096e-09 -2.97031780e-10] [-3.22848126e-10 2.29201096e-09 2.97031780e-10] [-3.22848126e-10 -2.29201096e-09 2.97031780e-10] [ 3.22848126e-10 -2.29201096e-09 -2.97031780e-10] [-3.51645127e-09 -2.64332408e-09 -3.44854446e-09] [ 3.51645127e-09 -2.64332408e-09 3.44854446e-09] [ 3.51645127e-09 2.64332408e-09 3.44854446e-09] [-3.51645127e-09 2.64332408e-09 -3.44854446e-09] [ 1.27529686e-09 -1.37019197e-09 5.28347779e-09] [-1.27529686e-09 -1.37019197e-09 -5.28347779e-09] [-1.27529686e-09 1.37019197e-09 -5.28347779e-09] [ 1.27529686e-09 1.37019197e-09 5.28347779e-09] [ 3.09227649e-09 -1.27249719e-09 -3.11492545e-09] [-3.09227649e-09 -1.27249719e-09 3.11492545e-09] [-3.09227649e-09 1.27249719e-09 3.11492545e-09] [ 3.09227649e-09 1.27249719e-09 -3.11492545e-09] [ 6.94733489e-10 2.18237055e-09 -3.40157603e-09] [-6.94733489e-10 2.18237055e-09 3.40157603e-09] [-6.94733489e-10 -2.18237055e-09 3.40157603e-09] [ 6.94733489e-10 -2.18237055e-09 -3.40157603e-09] [-3.52704903e-10 -1.24640344e-10 2.70502778e-09] [ 3.52704903e-10 -1.24640344e-10 -2.70502778e-09] [ 3.52704903e-10 1.24640344e-10 -2.70502778e-09] [-3.52704903e-10 1.24640344e-10 2.70502778e-09] [-3.40842822e-09 -1.13768804e-09 8.10645360e-10] [ 3.40842822e-09 -1.13768804e-09 -8.10645360e-10] [ 3.40842822e-09 1.13768804e-09 -8.10645360e-10] [-3.40842822e-09 1.13768804e-09 8.10645360e-10] [-9.57330202e-10 -2.15157883e-09 1.09085993e-09] [ 9.57330202e-10 -2.15157883e-09 -1.09085993e-09] [ 9.57330202e-10 2.15157883e-09 -1.09085993e-09] [-9.57330202e-10 2.15157883e-09 1.09085993e-09]] stress = [ 1.93044087e-12 -6.13808745e-12 3.54981810e-11 -1.75445288e-29 6.54108860e-13 4.31197033e-29] energy per atom = -2.245599744891511 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.67985821 0.7417709 0.99066464] [0.84419428 0.60426485 0.98554965] [0.90928592 0.57966711 0.16253166] [0.7709666 0.44343643 0.24476327] [0.57858885 0.51555115 0.35882385] [0.3759809 0.51352237 0.26541688] [0.35201815 0.67746122 0.18638894] [0.45188427 0.66865851 0.00242384]] spacegroup = 14 cell = [[9.5117, 0, 0], [0, 12.9905, 0], [1.450102776765, 0, 12.281789948815]] ========================================= Step Time Energy fmax BFGS: 0 16:25:33 68.637975 16.4695 BFGS: 1 16:25:33 45.613743 14.3202 BFGS: 2 16:25:33 27.805789 12.5175 BFGS: 3 16:25:33 13.560183 10.9292 BFGS: 4 16:25:33 1.917009 9.4740 BFGS: 5 16:25:34 -7.759571 8.0963 BFGS: 6 16:25:34 -15.901080 6.7580 BFGS: 7 16:25:34 -22.805628 5.4326 BFGS: 8 16:25:34 -28.690658 4.6123 BFGS: 9 16:25:34 -33.190004 4.0161 BFGS: 10 16:25:34 -36.444999 3.5370 BFGS: 11 16:25:34 -38.904489 3.1068 BFGS: 12 16:25:34 -40.842868 2.6772 BFGS: 13 16:25:34 -42.404521 2.2198 BFGS: 14 16:25:34 -43.655092 1.8995 BFGS: 15 16:25:34 -44.618670 1.6097 BFGS: 16 16:25:34 -45.270012 1.2890 BFGS: 17 16:25:34 -45.675866 1.2161 BFGS: 18 16:25:34 -45.959397 1.0728 BFGS: 19 16:25:34 -46.230057 0.8260 BFGS: 20 16:25:34 -46.494205 0.4830 BFGS: 21 16:25:34 -46.615387 0.3639 BFGS: 22 16:25:34 -46.673909 0.4170 BFGS: 23 16:25:34 -46.754161 0.4392 BFGS: 24 16:25:34 -46.866619 0.5874 BFGS: 25 16:25:34 -47.012008 0.8344 BFGS: 26 16:25:34 -47.169950 1.0806 BFGS: 27 16:25:34 -47.334098 1.2447 BFGS: 28 16:25:34 -47.505588 1.3862 BFGS: 29 16:25:34 -47.692389 1.4738 BFGS: 30 16:25:34 -47.913066 1.4555 BFGS: 31 16:25:34 -48.187287 1.4680 BFGS: 32 16:25:34 -48.516963 1.5567 BFGS: 33 16:25:34 -48.888086 1.6341 BFGS: 34 16:25:34 -49.285773 1.7871 BFGS: 35 16:25:34 -49.700406 1.9188 BFGS: 36 16:25:35 -50.126174 2.0139 BFGS: 37 16:25:35 -50.558447 2.0605 BFGS: 38 16:25:35 -50.991789 2.0507 BFGS: 39 16:25:35 -51.419108 1.9810 BFGS: 40 16:25:35 -51.831546 1.8521 BFGS: 41 16:25:35 -52.218874 1.6679 BFGS: 42 16:25:35 -52.570189 1.4344 BFGS: 43 16:25:35 -52.874982 1.1593 BFGS: 44 16:25:35 -53.124918 1.0115 BFGS: 45 16:25:35 -53.318358 0.9040 BFGS: 46 16:25:35 -53.459506 0.7262 BFGS: 47 16:25:35 -53.603541 0.7541 BFGS: 48 16:25:35 -53.809913 0.6809 BFGS: 49 16:25:35 -53.955265 0.5102 BFGS: 50 16:25:35 -54.063543 0.4444 BFGS: 51 16:25:35 -54.131600 0.4106 BFGS: 52 16:25:35 -54.201386 0.3472 BFGS: 53 16:25:35 -54.238152 0.2848 BFGS: 54 16:25:35 -54.266687 0.2453 BFGS: 55 16:25:35 -54.282793 0.2395 BFGS: 56 16:25:35 -54.294098 0.2187 BFGS: 57 16:25:35 -54.304431 0.2014 BFGS: 58 16:25:36 -54.317509 0.1947 BFGS: 59 16:25:36 -54.334876 0.2201 BFGS: 60 16:25:36 -54.357068 0.2303 BFGS: 61 16:25:36 -54.380817 0.2389 BFGS: 62 16:25:36 -54.403564 0.2283 BFGS: 63 16:25:36 -54.420686 0.2127 BFGS: 64 16:25:36 -54.433147 0.1863 BFGS: 65 16:25:36 -54.443323 0.1754 BFGS: 66 16:25:36 -54.453624 0.1616 BFGS: 67 16:25:36 -54.464813 0.1397 BFGS: 68 16:25:36 -54.474940 0.1468 BFGS: 69 16:25:36 -54.482569 0.1377 BFGS: 70 16:25:36 -54.488677 0.1138 BFGS: 71 16:25:36 -54.494161 0.1073 BFGS: 72 16:25:36 -54.499168 0.1086 BFGS: 73 16:25:36 -54.503235 0.1005 BFGS: 74 16:25:36 -54.506405 0.0904 BFGS: 75 16:25:36 -54.509507 0.1095 BFGS: 76 16:25:36 -54.513235 0.1328 BFGS: 77 16:25:36 -54.517559 0.1159 BFGS: 78 16:25:36 -54.521535 0.1154 BFGS: 79 16:25:36 -54.524372 0.0820 BFGS: 80 16:25:36 -54.526257 0.0670 BFGS: 81 16:25:36 -54.527764 0.0668 BFGS: 82 16:25:36 -54.529154 0.0667 BFGS: 83 16:25:36 -54.530470 0.0659 BFGS: 84 16:25:36 -54.532033 0.0634 BFGS: 85 16:25:36 -54.534505 0.0905 BFGS: 86 16:25:36 -54.538623 0.1197 BFGS: 87 16:25:36 -54.543854 0.1273 BFGS: 88 16:25:36 -54.549404 0.1094 BFGS: 89 16:25:36 -54.554985 0.1268 BFGS: 90 16:25:36 -54.559953 0.1171 BFGS: 91 16:25:36 -54.563513 0.0819 BFGS: 92 16:25:36 -54.566970 0.0744 BFGS: 93 16:25:36 -54.568987 0.0621 BFGS: 94 16:25:36 -54.570404 0.0604 BFGS: 95 16:25:36 -54.571735 0.0513 BFGS: 96 16:25:36 -54.573386 0.0623 BFGS: 97 16:25:36 -54.575216 0.0629 BFGS: 98 16:25:36 -54.577218 0.0851 BFGS: 99 16:25:36 -54.579627 0.0897 BFGS: 100 16:25:36 -54.582681 0.0939 BFGS: 101 16:25:36 -54.585726 0.1051 BFGS: 102 16:25:36 -54.588149 0.0779 BFGS: 103 16:25:36 -54.589420 0.0554 BFGS: 104 16:25:36 -54.590340 0.0393 BFGS: 105 16:25:36 -54.591025 0.0429 BFGS: 106 16:25:36 -54.591612 0.0463 BFGS: 107 16:25:36 -54.592251 0.0497 BFGS: 108 16:25:36 -54.593239 0.0547 BFGS: 109 16:25:36 -54.594822 0.0680 BFGS: 110 16:25:36 -54.596619 0.0754 BFGS: 111 16:25:36 -54.598414 0.0695 BFGS: 112 16:25:36 -54.600086 0.0751 BFGS: 113 16:25:36 -54.601439 0.0752 BFGS: 114 16:25:36 -54.602805 0.0700 BFGS: 115 16:25:36 -54.604683 0.0675 BFGS: 116 16:25:36 -54.606506 0.0762 BFGS: 117 16:25:36 -54.608355 0.0836 BFGS: 118 16:25:36 -54.610296 0.0906 BFGS: 119 16:25:36 -54.612286 0.0744 BFGS: 120 16:25:36 -54.613775 0.0467 BFGS: 121 16:25:36 -54.614678 0.0460 BFGS: 122 16:25:37 -54.615420 0.0419 BFGS: 123 16:25:37 -54.616431 0.0479 BFGS: 124 16:25:37 -54.617682 0.0520 BFGS: 125 16:25:37 -54.618695 0.0393 BFGS: 126 16:25:37 -54.619224 0.0323 BFGS: 127 16:25:37 -54.619542 0.0310 BFGS: 128 16:25:37 -54.619870 0.0233 BFGS: 129 16:25:37 -54.620166 0.0151 BFGS: 130 16:25:37 -54.620310 0.0129 BFGS: 131 16:25:37 -54.620357 0.0141 BFGS: 132 16:25:37 -54.620394 0.0145 BFGS: 133 16:25:37 -54.620483 0.0155 BFGS: 134 16:25:37 -54.620687 0.0224 BFGS: 135 16:25:37 -54.621127 0.0307 BFGS: 136 16:25:37 -54.621823 0.0341 BFGS: 137 16:25:37 -54.622439 0.0234 BFGS: 138 16:25:37 -54.622665 0.0098 BFGS: 139 16:25:37 -54.622702 0.0097 BFGS: 140 16:25:37 -54.622710 0.0097 BFGS: 141 16:25:37 -54.622721 0.0093 BFGS: 142 16:25:37 -54.622754 0.0087 BFGS: 143 16:25:37 -54.622832 0.0088 BFGS: 144 16:25:37 -54.623004 0.0130 BFGS: 145 16:25:37 -54.623299 0.0151 BFGS: 146 16:25:37 -54.623603 0.0113 BFGS: 147 16:25:37 -54.623741 0.0047 BFGS: 148 16:25:37 -54.623764 0.0044 BFGS: 149 16:25:37 -54.623766 0.0044 BFGS: 150 16:25:37 -54.623768 0.0044 BFGS: 151 16:25:37 -54.623773 0.0044 BFGS: 152 16:25:37 -54.623784 0.0044 BFGS: 153 16:25:37 -54.623812 0.0042 BFGS: 154 16:25:37 -54.623865 0.0040 BFGS: 155 16:25:37 -54.623937 0.0040 BFGS: 156 16:25:37 -54.623985 0.0022 BFGS: 157 16:25:37 -54.623998 0.0005 BFGS: 158 16:25:37 -54.623999 0.0004 BFGS: 159 16:25:38 -54.623999 0.0003 BFGS: 160 16:25:38 -54.623999 0.0003 BFGS: 161 16:25:38 -54.623999 0.0004 BFGS: 162 16:25:38 -54.624000 0.0004 BFGS: 163 16:25:38 -54.624000 0.0004 BFGS: 164 16:25:38 -54.624001 0.0004 BFGS: 165 16:25:38 -54.624002 0.0002 BFGS: 166 16:25:38 -54.624002 0.0001 BFGS: 167 16:25:38 -54.624002 0.0001 BFGS: 168 16:25:38 -54.624002 0.0001 BFGS: 169 16:25:38 -54.624002 0.0001 BFGS: 170 16:25:38 -54.624002 0.0001 BFGS: 171 16:25:38 -54.624002 0.0001 BFGS: 172 16:25:38 -54.624002 0.0001 BFGS: 173 16:25:38 -54.624002 0.0000 BFGS: 174 16:25:38 -54.624002 0.0000 BFGS: 175 16:25:38 -54.624002 0.0000 BFGS: 176 16:25:38 -54.624002 0.0000 BFGS: 177 16:25:38 -54.624002 0.0000 BFGS: 178 16:25:38 -54.624002 0.0000 BFGS: 179 16:25:38 -54.624002 0.0000 BFGS: 180 16:25:38 -54.624002 0.0000 BFGS: 181 16:25:38 -54.624002 0.0000 BFGS: 182 16:25:38 -54.624002 0.0000 Minimization converged after 182 steps. Maximum force component: 2.753242883679619e-09 eV/Angstrom Maximum stress component: 1.6511500073163475e-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([[9.584616501547305, -9.389900709342274e-19, -0.49225728801831875], [-1.715509452910079e-18, 13.191594962683016, 2.8745481981766456e-18], [0.8403082517094381, 2.1521763176681183e-18, 12.744825930394581]]) forces = [[-6.55226086e-10 -1.31935776e-09 2.01357316e-10] [ 6.55226086e-10 -1.31935776e-09 -2.01357316e-10] [ 6.55226086e-10 1.31935776e-09 -2.01357316e-10] [-6.55226086e-10 1.31935776e-09 2.01357316e-10] [-1.07689259e-09 1.06499550e-09 -4.54972155e-10] [ 1.07689259e-09 1.06499550e-09 4.54972155e-10] [ 1.07689259e-09 -1.06499550e-09 4.54972155e-10] [-1.07689259e-09 -1.06499550e-09 -4.54972155e-10] [ 8.53918414e-10 2.48148117e-12 1.37913966e-09] [-8.53918414e-10 2.48148117e-12 -1.37913966e-09] [-8.53918414e-10 -2.48148117e-12 -1.37913966e-09] [ 8.53918414e-10 -2.48148117e-12 1.37913966e-09] [ 2.84373930e-10 -1.50046627e-09 1.39062433e-09] [-2.84373930e-10 -1.50046627e-09 -1.39062433e-09] [-2.84373930e-10 1.50046627e-09 -1.39062433e-09] [ 2.84373930e-10 1.50046627e-09 1.39062433e-09] [-8.61737734e-10 6.57879610e-11 -2.47353891e-09] [ 8.61737734e-10 6.57879610e-11 2.47353891e-09] [ 8.61737734e-10 -6.57879610e-11 2.47353891e-09] [-8.61737734e-10 -6.57879610e-11 -2.47353891e-09] [ 1.45657765e-09 -8.40051979e-10 1.15347214e-09] [-1.45657765e-09 -8.40051979e-10 -1.15347214e-09] [-1.45657765e-09 8.40051979e-10 -1.15347214e-09] [ 1.45657765e-09 8.40051979e-10 1.15347214e-09] [ 1.09662428e-10 2.75324288e-09 1.02646503e-09] [-1.09662428e-10 2.75324288e-09 -1.02646503e-09] [-1.09662428e-10 -2.75324288e-09 -1.02646503e-09] [ 1.09662428e-10 -2.75324288e-09 1.02646503e-09] [ 1.74488807e-09 -3.06493313e-10 -4.43680202e-10] [-1.74488807e-09 -3.06493313e-10 4.43680202e-10] [-1.74488807e-09 3.06493313e-10 4.43680202e-10] [ 1.74488807e-09 3.06493313e-10 -4.43680202e-10]] stress = [-1.48415459e-12 1.65115001e-11 1.03946374e-11 1.04456481e-30 6.93601542e-12 -4.23198633e-30] energy per atom = -1.7070000773752492 =============================================== 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