element(s): ['S'] AFLOW prototype label: A_hP18_143_6d Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9987', '0.48694846', '0.4402226', '0.55927412', '0.93389296', '0.57133261', '0.64134763', '0.21791859', '0.39658762', '0.32772842', '0.46316615', '0.45274589', '0.375669', '0.82080451', '0.79046428', '0.95552937', '0.44982258', '0.1023207', '0.2494633', '0.12839522'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.4402226 0.55927412 0.93389296] [0.57133261 0.64134763 0.21791859] [0.39658762 0.32772842 0.46316615] [0.45274589 0.375669 0.82080451] [0.79046428 0.95552937 0.44982258] [0.1023207 0.2494633 0.12839522]] spacegroup = 143 cell = [[10.9987, 0, 0], [-5.49935, 9.5251536086039, 0], [0, 0, 5.3558]] ========================================= Step Time Energy fmax BFGS: 0 14:36:14 110.121730 38.3327 BFGS: 1 14:36:14 80.719449 31.5639 BFGS: 2 14:36:14 59.179603 27.5813 BFGS: 3 14:36:14 40.894556 22.9930 BFGS: 4 14:36:14 27.198450 19.9620 BFGS: 5 14:36:14 16.162058 17.3808 BFGS: 6 14:36:14 6.941210 15.1152 BFGS: 7 14:36:14 -0.704573 13.1501 BFGS: 8 14:36:14 -7.224938 11.4091 BFGS: 9 14:36:14 -12.949943 9.9022 BFGS: 10 14:36:14 -17.644581 8.9442 BFGS: 11 14:36:14 -21.549368 8.2108 BFGS: 12 14:36:14 -24.874219 7.5787 BFGS: 13 14:36:14 -27.643054 7.0333 BFGS: 14 14:36:14 -29.869647 6.5653 BFGS: 15 14:36:14 -31.660492 6.1528 BFGS: 16 14:36:14 -33.111715 5.7791 BFGS: 17 14:36:14 -34.302635 5.4321 BFGS: 18 14:36:14 -35.295247 5.1031 BFGS: 19 14:36:14 -36.136422 4.7858 BFGS: 20 14:36:14 -36.860736 4.4755 BFGS: 21 14:36:14 -37.493070 4.1688 BFGS: 22 14:36:14 -38.050899 3.8634 BFGS: 23 14:36:14 -38.546397 3.5582 BFGS: 24 14:36:14 -38.988278 3.2528 BFGS: 25 14:36:14 -39.383020 2.9468 BFGS: 26 14:36:14 -39.735360 2.6396 BFGS: 27 14:36:14 -40.048524 2.3306 BFGS: 28 14:36:14 -40.324581 2.0196 BFGS: 29 14:36:14 -40.564914 1.7071 BFGS: 30 14:36:14 -40.770645 1.3942 BFGS: 31 14:36:14 -40.942921 1.0821 BFGS: 32 14:36:14 -41.083035 0.7720 BFGS: 33 14:36:14 -41.192495 0.6382 BFGS: 34 14:36:14 -41.273216 0.5490 BFGS: 35 14:36:14 -41.328129 0.4482 BFGS: 36 14:36:14 -41.359606 0.3576 BFGS: 37 14:36:14 -41.382510 0.4244 BFGS: 38 14:36:14 -41.413362 0.3999 BFGS: 39 14:36:14 -41.430571 0.3356 BFGS: 40 14:36:14 -41.444608 0.3303 BFGS: 41 14:36:14 -41.458469 0.2692 BFGS: 42 14:36:14 -41.475027 0.1881 BFGS: 43 14:36:14 -41.487490 0.2118 BFGS: 44 14:36:14 -41.496760 0.2043 BFGS: 45 14:36:14 -41.505714 0.1492 BFGS: 46 14:36:14 -41.515246 0.1539 BFGS: 47 14:36:14 -41.524337 0.1634 BFGS: 48 14:36:14 -41.531613 0.1588 BFGS: 49 14:36:14 -41.536771 0.1800 BFGS: 50 14:36:14 -41.540996 0.1734 BFGS: 51 14:36:14 -41.545705 0.1650 BFGS: 52 14:36:14 -41.551559 0.1660 BFGS: 53 14:36:14 -41.558868 0.1845 BFGS: 54 14:36:14 -41.566957 0.1966 BFGS: 55 14:36:14 -41.574276 0.1899 BFGS: 56 14:36:14 -41.580886 0.2408 BFGS: 57 14:36:14 -41.589248 0.2902 BFGS: 58 14:36:14 -41.602340 0.3422 BFGS: 59 14:36:14 -41.619352 0.3755 BFGS: 60 14:36:14 -41.637037 0.3726 BFGS: 61 14:36:14 -41.655053 0.3864 BFGS: 62 14:36:14 -41.672377 0.3644 BFGS: 63 14:36:14 -41.688556 0.3204 BFGS: 64 14:36:14 -41.703978 0.2753 BFGS: 65 14:36:14 -41.719365 0.2634 BFGS: 66 14:36:14 -41.735472 0.2999 BFGS: 67 14:36:14 -41.753289 0.3279 BFGS: 68 14:36:14 -41.773485 0.3215 BFGS: 69 14:36:14 -41.794466 0.3185 BFGS: 70 14:36:14 -41.814396 0.3081 BFGS: 71 14:36:14 -41.834350 0.2907 BFGS: 72 14:36:14 -41.851168 0.2121 BFGS: 73 14:36:14 -41.861226 0.2735 BFGS: 74 14:36:14 -41.872774 0.2970 BFGS: 75 14:36:14 -41.892399 0.3151 BFGS: 76 14:36:14 -41.916049 0.4048 BFGS: 77 14:36:14 -41.955492 0.6863 BFGS: 78 14:36:14 -41.983502 0.9221 BFGS: 79 14:36:14 -42.169886 1.3246 BFGS: 80 14:36:14 -42.421182 1.5155 BFGS: 81 14:36:14 -42.681435 1.5842 BFGS: 82 14:36:14 -42.917150 1.4540 BFGS: 83 14:36:14 -43.097686 1.1476 BFGS: 84 14:36:14 -43.215371 0.7915 BFGS: 85 14:36:14 -43.291600 0.6457 BFGS: 86 14:36:14 -43.359285 0.6965 BFGS: 87 14:36:14 -43.438688 0.6200 BFGS: 88 14:36:14 -43.516874 0.3944 BFGS: 89 14:36:14 -43.571134 0.3875 BFGS: 90 14:36:14 -43.603982 0.3459 BFGS: 91 14:36:14 -43.622359 0.3056 BFGS: 92 14:36:14 -43.637626 0.2489 BFGS: 93 14:36:14 -43.656760 0.2594 BFGS: 94 14:36:14 -43.676527 0.3221 BFGS: 95 14:36:14 -43.701715 0.3369 BFGS: 96 14:36:14 -43.727361 0.3613 BFGS: 97 14:36:14 -43.752212 0.4417 BFGS: 98 14:36:14 -43.791169 0.6244 BFGS: 99 14:36:14 -43.925569 0.9711 BFGS: 100 14:36:14 -44.164610 1.2817 BFGS: 101 14:36:14 -44.484217 1.4928 BFGS: 102 14:36:14 -44.843146 1.5723 BFGS: 103 14:36:14 -45.191298 1.5344 BFGS: 104 14:36:14 -45.497445 1.4051 BFGS: 105 14:36:14 -45.749334 1.2105 BFGS: 106 14:36:14 -45.942317 0.9800 BFGS: 107 14:36:14 -46.081631 0.7347 BFGS: 108 14:36:14 -46.172036 0.5011 BFGS: 109 14:36:14 -46.219913 0.3425 BFGS: 110 14:36:14 -46.233211 0.4165 BFGS: 111 14:36:14 -46.259263 0.2933 BFGS: 112 14:36:14 -46.291333 0.3004 BFGS: 113 14:36:14 -46.357500 0.5284 BFGS: 114 14:36:14 -46.434022 0.7257 BFGS: 115 14:36:14 -46.512440 0.8273 BFGS: 116 14:36:14 -46.597172 0.8462 BFGS: 117 14:36:14 -46.673178 0.8051 BFGS: 118 14:36:14 -46.741643 0.7361 BFGS: 119 14:36:14 -46.803353 0.6533 BFGS: 120 14:36:14 -46.858746 0.5639 BFGS: 121 14:36:14 -46.908153 0.4703 BFGS: 122 14:36:14 -46.951733 0.3916 BFGS: 123 14:36:14 -46.989762 0.3546 BFGS: 124 14:36:14 -47.022775 0.3554 BFGS: 125 14:36:14 -47.051541 0.3380 BFGS: 126 14:36:14 -47.076909 0.3039 BFGS: 127 14:36:14 -47.099638 0.2568 BFGS: 128 14:36:14 -47.120269 0.2399 BFGS: 129 14:36:14 -47.139126 0.2863 BFGS: 130 14:36:14 -47.156476 0.3129 BFGS: 131 14:36:14 -47.172931 0.2981 BFGS: 132 14:36:14 -47.186822 0.2293 BFGS: 133 14:36:14 -47.200403 0.1932 BFGS: 134 14:36:14 -47.211445 0.2156 BFGS: 135 14:36:14 -47.222504 0.2635 BFGS: 136 14:36:14 -47.239585 0.2656 BFGS: 137 14:36:14 -47.257346 0.2396 BFGS: 138 14:36:14 -47.274575 0.2888 BFGS: 139 14:36:14 -47.294605 0.3379 BFGS: 140 14:36:14 -47.313243 0.3884 BFGS: 141 14:36:14 -47.333260 0.4423 BFGS: 142 14:36:14 -47.353507 0.4973 BFGS: 143 14:36:14 -47.373321 0.5471 BFGS: 144 14:36:14 -47.391927 0.5862 BFGS: 145 14:36:14 -47.409275 0.6109 BFGS: 146 14:36:14 -47.425632 0.6210 BFGS: 147 14:36:14 -47.441440 0.6177 BFGS: 148 14:36:14 -47.457171 0.6031 BFGS: 149 14:36:14 -47.473476 0.5782 BFGS: 150 14:36:14 -47.491126 0.5433 BFGS: 151 14:36:14 -47.510991 0.5103 BFGS: 152 14:36:14 -47.533922 0.5263 BFGS: 153 14:36:14 -47.560767 0.5305 BFGS: 154 14:36:14 -47.592295 0.5180 BFGS: 155 14:36:14 -47.629232 0.4800 BFGS: 156 14:36:14 -47.671814 0.3948 BFGS: 157 14:36:14 -47.708101 0.2396 BFGS: 158 14:36:14 -47.722777 0.1840 BFGS: 159 14:36:14 -47.733855 0.1830 BFGS: 160 14:36:14 -47.739282 0.1790 BFGS: 161 14:36:14 -47.742260 0.1666 BFGS: 162 14:36:14 -47.750346 0.1458 BFGS: 163 14:36:14 -47.758621 0.1460 BFGS: 164 14:36:14 -47.765416 0.1491 BFGS: 165 14:36:14 -47.771726 0.1592 BFGS: 166 14:36:14 -47.777926 0.1629 BFGS: 167 14:36:14 -47.783867 0.1630 BFGS: 168 14:36:14 -47.789587 0.1596 BFGS: 169 14:36:14 -47.794936 0.1528 BFGS: 170 14:36:14 -47.799886 0.1464 BFGS: 171 14:36:14 -47.804305 0.1392 BFGS: 172 14:36:14 -47.808142 0.1285 BFGS: 173 14:36:14 -47.811287 0.1159 BFGS: 174 14:36:14 -47.813693 0.0981 BFGS: 175 14:36:14 -47.815313 0.0867 BFGS: 176 14:36:14 -47.816129 0.0821 BFGS: 177 14:36:14 -47.817394 0.0813 BFGS: 178 14:36:14 -47.818598 0.0672 BFGS: 179 14:36:14 -47.819322 0.0395 BFGS: 180 14:36:14 -47.819624 0.0204 BFGS: 181 14:36:14 -47.819752 0.0098 BFGS: 182 14:36:14 -47.819804 0.0044 BFGS: 183 14:36:14 -47.819815 0.0020 BFGS: 184 14:36:14 -47.819817 0.0012 BFGS: 185 14:36:14 -47.819817 0.0009 BFGS: 186 14:36:14 -47.819818 0.0005 BFGS: 187 14:36:14 -47.819818 0.0002 BFGS: 188 14:36:14 -47.819818 0.0001 BFGS: 189 14:36:14 -47.819818 0.0000 BFGS: 190 14:36:14 -47.819818 0.0000 BFGS: 191 14:36:14 -47.819818 0.0000 BFGS: 192 14:36:14 -47.819818 0.0000 BFGS: 193 14:36:14 -47.819818 0.0000 BFGS: 194 14:36:14 -47.819818 0.0000 BFGS: 195 14:36:14 -47.819818 0.0000 BFGS: 196 14:36:14 -47.819818 0.0000 BFGS: 197 14:36:14 -47.819818 0.0000 BFGS: 198 14:36:14 -47.819818 0.0000 BFGS: 199 14:36:14 -47.819818 0.0000 BFGS: 200 14:36:14 -47.819818 0.0000 Minimization converged after 200 steps. Maximum force component: 6.488747713330006e-09 eV/Angstrom Maximum stress component: 2.3084528094475066e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.46058058 0.61892388 0.919 ] [0.38107612 0.8416567 0.919 ] [0.1583433 0.53941942 0.919 ] [0.58906865 0.57738647 0.419 ] [0.42261353 0.01168218 0.419 ] [0.98831782 0.41093135 0.419 ] [0.36610594 0.23919213 0.419 ] [0.76080787 0.12691381 0.419 ] [0.87308619 0.63389406 0.419 ] [0.53716416 0.37316666 0.919 ] [0.62683334 0.1639975 0.919 ] [0.8360025 0.46283584 0.919 ] [0.82196232 0.87796091 0.419 ] [0.12203909 0.94400141 0.419 ] [0.05599859 0.17803768 0.419 ] [0.22337571 0.31493843 0.919 ] [0.68506157 0.90843727 0.919 ] [0.09156273 0.77662429 0.919 ]] cellpar = Cell([[11.719196139559386, 2.48346210546268e-13, -3.4278443300234692e-37], [-5.859598069779912, 10.149121568790827, 2.7300901939892963e-36], [-1.652754299975078e-37, 9.730018501228542e-36, 4.783728434850814]]) forces = [[-1.09099494e-09 -5.50968532e-09 4.20341193e-09] [ 5.31702492e-09 1.81001333e-09 4.20341193e-09] [-4.22602999e-09 3.69967199e-09 4.20341193e-09] [-6.49280604e-10 -2.64289836e-10 -6.48874771e-09] [ 5.53522014e-10 -4.30148579e-10 -6.48874771e-09] [ 9.57585902e-11 6.94438415e-10 -6.48874771e-09] [ 4.20159299e-10 -6.17713498e-11 -3.78802163e-09] [-1.56584092e-10 3.94754302e-10 -3.78802163e-09] [-2.63575208e-10 -3.32982952e-10 -3.78802163e-09] [-5.29845107e-09 2.06372306e-09 5.05306700e-09] [ 8.61988933e-10 -5.62045476e-09 5.05306700e-09] [ 4.43646213e-09 3.55673169e-09 5.05306700e-09] [ 4.52362535e-09 -3.46783428e-10 2.26578695e-09] [-1.96148942e-09 4.09096618e-09 2.26578695e-09] [-2.56213593e-09 -3.74418275e-09 2.26578695e-09] [ 4.81683516e-09 -2.34227117e-09 -1.24549674e-09] [-3.79951246e-10 5.34263720e-09 -1.24549674e-09] [-4.43688391e-09 -3.00036603e-09 -1.24549674e-09]] stress = [-2.19993406e-11 -2.19993406e-11 -2.30845281e-11 3.76168885e-47 -5.92102808e-48 -7.28037692e-27] energy per atom = -2.6566565390086145 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hP18_143_6d, while relaxed is A_hP18_174_3j3k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.