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 15:29:10 110.121730 38.332729 BFGS: 1 15:29:10 80.719449 31.563873 BFGS: 2 15:29:10 59.179603 27.581328 BFGS: 3 15:29:10 40.894556 22.993032 BFGS: 4 15:29:10 27.198450 19.962017 BFGS: 5 15:29:10 16.162058 17.380780 BFGS: 6 15:29:10 6.941210 15.115250 BFGS: 7 15:29:10 -0.704573 13.150118 BFGS: 8 15:29:10 -7.224938 11.409105 BFGS: 9 15:29:10 -12.949943 9.902239 BFGS: 10 15:29:10 -17.644581 8.944234 BFGS: 11 15:29:10 -21.549368 8.210765 BFGS: 12 15:29:10 -24.874219 7.578750 BFGS: 13 15:29:10 -27.643054 7.033279 BFGS: 14 15:29:10 -29.869647 6.565266 BFGS: 15 15:29:10 -31.660492 6.152797 BFGS: 16 15:29:10 -33.111715 5.779137 BFGS: 17 15:29:10 -34.302635 5.432138 BFGS: 18 15:29:10 -35.295247 5.103116 BFGS: 19 15:29:10 -36.136422 4.785785 BFGS: 20 15:29:10 -36.860736 4.475476 BFGS: 21 15:29:10 -37.493070 4.168754 BFGS: 22 15:29:10 -38.050899 3.863358 BFGS: 23 15:29:10 -38.546397 3.558168 BFGS: 24 15:29:10 -38.988278 3.252789 BFGS: 25 15:29:10 -39.383020 2.946836 BFGS: 26 15:29:10 -39.735360 2.639640 BFGS: 27 15:29:10 -40.048524 2.330607 BFGS: 28 15:29:10 -40.324581 2.019614 BFGS: 29 15:29:10 -40.564914 1.707148 BFGS: 30 15:29:10 -40.770645 1.394217 BFGS: 31 15:29:10 -40.942921 1.082086 BFGS: 32 15:29:10 -41.083035 0.772009 BFGS: 33 15:29:10 -41.192495 0.638179 BFGS: 34 15:29:10 -41.273216 0.549028 BFGS: 35 15:29:10 -41.328129 0.448241 BFGS: 36 15:29:10 -41.359606 0.357594 BFGS: 37 15:29:10 -41.382510 0.424391 BFGS: 38 15:29:10 -41.413362 0.399872 BFGS: 39 15:29:10 -41.430571 0.335622 BFGS: 40 15:29:10 -41.444608 0.330328 BFGS: 41 15:29:10 -41.458469 0.269190 BFGS: 42 15:29:10 -41.475027 0.188061 BFGS: 43 15:29:10 -41.487490 0.211811 BFGS: 44 15:29:10 -41.496760 0.204316 BFGS: 45 15:29:10 -41.505714 0.149196 BFGS: 46 15:29:10 -41.515246 0.153909 BFGS: 47 15:29:10 -41.524337 0.163438 BFGS: 48 15:29:10 -41.531613 0.158846 BFGS: 49 15:29:10 -41.536771 0.180041 BFGS: 50 15:29:10 -41.540996 0.173380 BFGS: 51 15:29:10 -41.545705 0.165048 BFGS: 52 15:29:10 -41.551559 0.165968 BFGS: 53 15:29:10 -41.558868 0.184479 BFGS: 54 15:29:10 -41.566957 0.196643 BFGS: 55 15:29:10 -41.574276 0.189915 BFGS: 56 15:29:10 -41.580886 0.240780 BFGS: 57 15:29:10 -41.589248 0.290166 BFGS: 58 15:29:10 -41.602340 0.342151 BFGS: 59 15:29:10 -41.619352 0.375490 BFGS: 60 15:29:10 -41.637037 0.372555 BFGS: 61 15:29:10 -41.655053 0.386431 BFGS: 62 15:29:10 -41.672377 0.364350 BFGS: 63 15:29:10 -41.688556 0.320449 BFGS: 64 15:29:10 -41.703978 0.275315 BFGS: 65 15:29:10 -41.719365 0.263422 BFGS: 66 15:29:10 -41.735472 0.299942 BFGS: 67 15:29:10 -41.753289 0.327877 BFGS: 68 15:29:10 -41.773485 0.321476 BFGS: 69 15:29:10 -41.794466 0.318515 BFGS: 70 15:29:10 -41.814396 0.308100 BFGS: 71 15:29:10 -41.834350 0.290745 BFGS: 72 15:29:10 -41.851168 0.212136 BFGS: 73 15:29:10 -41.861226 0.273543 BFGS: 74 15:29:10 -41.872774 0.296960 BFGS: 75 15:29:10 -41.892399 0.315112 BFGS: 76 15:29:10 -41.916049 0.404821 BFGS: 77 15:29:10 -41.955492 0.686281 BFGS: 78 15:29:11 -41.983502 0.922098 BFGS: 79 15:29:11 -42.169886 1.324560 BFGS: 80 15:29:11 -42.421182 1.515464 BFGS: 81 15:29:11 -42.681435 1.584237 BFGS: 82 15:29:11 -42.917150 1.453976 BFGS: 83 15:29:11 -43.097686 1.147642 BFGS: 84 15:29:11 -43.215371 0.791541 BFGS: 85 15:29:11 -43.291600 0.645678 BFGS: 86 15:29:11 -43.359285 0.696521 BFGS: 87 15:29:11 -43.438688 0.619969 BFGS: 88 15:29:11 -43.516874 0.394368 BFGS: 89 15:29:11 -43.571134 0.387511 BFGS: 90 15:29:11 -43.603982 0.345857 BFGS: 91 15:29:11 -43.622359 0.305564 BFGS: 92 15:29:11 -43.637626 0.248923 BFGS: 93 15:29:11 -43.656760 0.259441 BFGS: 94 15:29:11 -43.676527 0.322055 BFGS: 95 15:29:11 -43.701715 0.336908 BFGS: 96 15:29:11 -43.727361 0.361251 BFGS: 97 15:29:11 -43.752212 0.441733 BFGS: 98 15:29:11 -43.791169 0.624360 BFGS: 99 15:29:11 -43.925569 0.971116 BFGS: 100 15:29:11 -44.164610 1.281739 BFGS: 101 15:29:11 -44.484217 1.492817 BFGS: 102 15:29:11 -44.843146 1.572328 BFGS: 103 15:29:11 -45.191298 1.534357 BFGS: 104 15:29:11 -45.497445 1.405091 BFGS: 105 15:29:11 -45.749334 1.210514 BFGS: 106 15:29:11 -45.942317 0.980014 BFGS: 107 15:29:11 -46.081631 0.734701 BFGS: 108 15:29:11 -46.172036 0.501115 BFGS: 109 15:29:11 -46.219913 0.342529 BFGS: 110 15:29:11 -46.233211 0.416505 BFGS: 111 15:29:11 -46.259263 0.293322 BFGS: 112 15:29:11 -46.291333 0.300376 BFGS: 113 15:29:11 -46.357500 0.528362 BFGS: 114 15:29:11 -46.434022 0.725699 BFGS: 115 15:29:11 -46.512440 0.827269 BFGS: 116 15:29:11 -46.597172 0.846234 BFGS: 117 15:29:11 -46.673178 0.805127 BFGS: 118 15:29:11 -46.741643 0.736092 BFGS: 119 15:29:11 -46.803353 0.653265 BFGS: 120 15:29:11 -46.858746 0.563856 BFGS: 121 15:29:11 -46.908153 0.470300 BFGS: 122 15:29:11 -46.951733 0.391583 BFGS: 123 15:29:11 -46.989762 0.354555 BFGS: 124 15:29:11 -47.022775 0.355371 BFGS: 125 15:29:11 -47.051541 0.338023 BFGS: 126 15:29:11 -47.076909 0.303881 BFGS: 127 15:29:11 -47.099638 0.256803 BFGS: 128 15:29:11 -47.120269 0.239917 BFGS: 129 15:29:11 -47.139126 0.286278 BFGS: 130 15:29:11 -47.156476 0.312890 BFGS: 131 15:29:11 -47.172931 0.298139 BFGS: 132 15:29:11 -47.186822 0.229264 BFGS: 133 15:29:11 -47.200403 0.193236 BFGS: 134 15:29:11 -47.211445 0.215609 BFGS: 135 15:29:11 -47.222504 0.263505 BFGS: 136 15:29:11 -47.239585 0.265571 BFGS: 137 15:29:11 -47.257346 0.239631 BFGS: 138 15:29:11 -47.274575 0.288761 BFGS: 139 15:29:11 -47.294605 0.337925 BFGS: 140 15:29:11 -47.313243 0.388406 BFGS: 141 15:29:11 -47.333260 0.442334 BFGS: 142 15:29:11 -47.353507 0.497282 BFGS: 143 15:29:11 -47.373321 0.547054 BFGS: 144 15:29:11 -47.391927 0.586160 BFGS: 145 15:29:11 -47.409275 0.610891 BFGS: 146 15:29:11 -47.425632 0.620958 BFGS: 147 15:29:11 -47.441440 0.617725 BFGS: 148 15:29:11 -47.457171 0.603136 BFGS: 149 15:29:11 -47.473476 0.578199 BFGS: 150 15:29:11 -47.491126 0.543344 BFGS: 151 15:29:11 -47.510991 0.510257 BFGS: 152 15:29:11 -47.533922 0.526311 BFGS: 153 15:29:11 -47.560767 0.530476 BFGS: 154 15:29:11 -47.592295 0.517973 BFGS: 155 15:29:11 -47.629232 0.479968 BFGS: 156 15:29:11 -47.671814 0.394757 BFGS: 157 15:29:11 -47.708101 0.239555 BFGS: 158 15:29:11 -47.722777 0.183978 BFGS: 159 15:29:11 -47.733855 0.183008 BFGS: 160 15:29:11 -47.739282 0.179010 BFGS: 161 15:29:11 -47.742260 0.166616 BFGS: 162 15:29:11 -47.750346 0.145787 BFGS: 163 15:29:11 -47.758621 0.145971 BFGS: 164 15:29:11 -47.765416 0.149145 BFGS: 165 15:29:11 -47.771726 0.159168 BFGS: 166 15:29:11 -47.777926 0.162914 BFGS: 167 15:29:11 -47.783867 0.163008 BFGS: 168 15:29:11 -47.789587 0.159586 BFGS: 169 15:29:11 -47.794936 0.152832 BFGS: 170 15:29:11 -47.799886 0.146437 BFGS: 171 15:29:11 -47.804305 0.139217 BFGS: 172 15:29:11 -47.808142 0.128512 BFGS: 173 15:29:11 -47.811287 0.115902 BFGS: 174 15:29:11 -47.813693 0.098116 BFGS: 175 15:29:11 -47.815313 0.086658 BFGS: 176 15:29:11 -47.816129 0.082061 BFGS: 177 15:29:11 -47.817394 0.081310 BFGS: 178 15:29:11 -47.818598 0.067158 BFGS: 179 15:29:11 -47.819322 0.039457 BFGS: 180 15:29:11 -47.819624 0.020413 BFGS: 181 15:29:11 -47.819752 0.009816 BFGS: 182 15:29:11 -47.819804 0.004441 BFGS: 183 15:29:11 -47.819815 0.002011 BFGS: 184 15:29:11 -47.819817 0.001153 BFGS: 185 15:29:11 -47.819817 0.000902 BFGS: 186 15:29:11 -47.819818 0.000470 BFGS: 187 15:29:11 -47.819818 0.000207 BFGS: 188 15:29:11 -47.819818 0.000085 BFGS: 189 15:29:11 -47.819818 0.000031 BFGS: 190 15:29:11 -47.819818 0.000012 BFGS: 191 15:29:11 -47.819818 0.000006 BFGS: 192 15:29:11 -47.819818 0.000002 BFGS: 193 15:29:11 -47.819818 0.000001 BFGS: 194 15:29:11 -47.819818 0.000000 BFGS: 195 15:29:11 -47.819818 0.000000 BFGS: 196 15:29:11 -47.819818 0.000000 BFGS: 197 15:29:11 -47.819818 0.000000 BFGS: 198 15:29:11 -47.819818 0.000000 BFGS: 199 15:29:11 -47.819818 0.000000 BFGS: 200 15:29:11 -47.819818 0.000000 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.