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 17:51:30 110.121730 38.332729 BFGS: 1 17:51:30 80.719449 31.563873 BFGS: 2 17:51:30 59.179603 27.581328 BFGS: 3 17:51:30 40.894556 22.993032 BFGS: 4 17:51:30 27.198450 19.962017 BFGS: 5 17:51:30 16.162058 17.380780 BFGS: 6 17:51:30 6.941210 15.115250 BFGS: 7 17:51:30 -0.704573 13.150118 BFGS: 8 17:51:30 -7.224938 11.409105 BFGS: 9 17:51:30 -12.949943 9.902239 BFGS: 10 17:51:30 -17.644581 8.944234 BFGS: 11 17:51:30 -21.549368 8.210765 BFGS: 12 17:51:30 -24.874219 7.578750 BFGS: 13 17:51:30 -27.643054 7.033279 BFGS: 14 17:51:30 -29.869647 6.565266 BFGS: 15 17:51:30 -31.660492 6.152797 BFGS: 16 17:51:30 -33.111715 5.779137 BFGS: 17 17:51:30 -34.302635 5.432138 BFGS: 18 17:51:30 -35.295247 5.103116 BFGS: 19 17:51:30 -36.136422 4.785785 BFGS: 20 17:51:30 -36.860736 4.475476 BFGS: 21 17:51:30 -37.493070 4.168754 BFGS: 22 17:51:30 -38.050899 3.863358 BFGS: 23 17:51:30 -38.546397 3.558168 BFGS: 24 17:51:30 -38.988278 3.252789 BFGS: 25 17:51:30 -39.383020 2.946836 BFGS: 26 17:51:30 -39.735360 2.639640 BFGS: 27 17:51:30 -40.048524 2.330607 BFGS: 28 17:51:30 -40.324581 2.019614 BFGS: 29 17:51:30 -40.564914 1.707148 BFGS: 30 17:51:30 -40.770645 1.394217 BFGS: 31 17:51:30 -40.942921 1.082086 BFGS: 32 17:51:30 -41.083035 0.772009 BFGS: 33 17:51:30 -41.192495 0.638179 BFGS: 34 17:51:30 -41.273216 0.549028 BFGS: 35 17:51:30 -41.328129 0.448241 BFGS: 36 17:51:30 -41.359606 0.357594 BFGS: 37 17:51:30 -41.382510 0.424391 BFGS: 38 17:51:30 -41.413362 0.399872 BFGS: 39 17:51:30 -41.430571 0.335622 BFGS: 40 17:51:30 -41.444608 0.330328 BFGS: 41 17:51:30 -41.458469 0.269190 BFGS: 42 17:51:30 -41.475027 0.188061 BFGS: 43 17:51:30 -41.487490 0.211811 BFGS: 44 17:51:30 -41.496760 0.204316 BFGS: 45 17:51:30 -41.505714 0.149196 BFGS: 46 17:51:30 -41.515246 0.153909 BFGS: 47 17:51:30 -41.524337 0.163438 BFGS: 48 17:51:30 -41.531613 0.158846 BFGS: 49 17:51:30 -41.536771 0.180041 BFGS: 50 17:51:30 -41.540996 0.173380 BFGS: 51 17:51:30 -41.545705 0.165048 BFGS: 52 17:51:30 -41.551559 0.165968 BFGS: 53 17:51:30 -41.558868 0.184479 BFGS: 54 17:51:30 -41.566957 0.196643 BFGS: 55 17:51:30 -41.574276 0.189915 BFGS: 56 17:51:30 -41.580886 0.240780 BFGS: 57 17:51:30 -41.589248 0.290166 BFGS: 58 17:51:30 -41.602340 0.342151 BFGS: 59 17:51:30 -41.619352 0.375490 BFGS: 60 17:51:30 -41.637037 0.372555 BFGS: 61 17:51:30 -41.655053 0.386431 BFGS: 62 17:51:30 -41.672377 0.364350 BFGS: 63 17:51:30 -41.688556 0.320449 BFGS: 64 17:51:30 -41.703978 0.275315 BFGS: 65 17:51:30 -41.719365 0.263422 BFGS: 66 17:51:30 -41.735472 0.299942 BFGS: 67 17:51:30 -41.753289 0.327877 BFGS: 68 17:51:30 -41.773485 0.321476 BFGS: 69 17:51:30 -41.794466 0.318515 BFGS: 70 17:51:30 -41.814396 0.308100 BFGS: 71 17:51:30 -41.834350 0.290745 BFGS: 72 17:51:30 -41.851168 0.212136 BFGS: 73 17:51:30 -41.861226 0.273543 BFGS: 74 17:51:30 -41.872774 0.296960 BFGS: 75 17:51:30 -41.892399 0.315112 BFGS: 76 17:51:30 -41.916049 0.404821 BFGS: 77 17:51:30 -41.955492 0.686281 BFGS: 78 17:51:30 -41.983502 0.922098 BFGS: 79 17:51:30 -42.169886 1.324560 BFGS: 80 17:51:30 -42.421182 1.515464 BFGS: 81 17:51:30 -42.681435 1.584237 BFGS: 82 17:51:30 -42.917150 1.453976 BFGS: 83 17:51:30 -43.097686 1.147642 BFGS: 84 17:51:30 -43.215371 0.791541 BFGS: 85 17:51:30 -43.291600 0.645678 BFGS: 86 17:51:30 -43.359285 0.696521 BFGS: 87 17:51:30 -43.438688 0.619969 BFGS: 88 17:51:30 -43.516874 0.394368 BFGS: 89 17:51:30 -43.571134 0.387511 BFGS: 90 17:51:30 -43.603981 0.345857 BFGS: 91 17:51:30 -43.622359 0.305564 BFGS: 92 17:51:30 -43.637626 0.248923 BFGS: 93 17:51:30 -43.656760 0.259441 BFGS: 94 17:51:30 -43.676527 0.322055 BFGS: 95 17:51:30 -43.701715 0.336908 BFGS: 96 17:51:30 -43.727361 0.361251 BFGS: 97 17:51:30 -43.752212 0.441733 BFGS: 98 17:51:30 -43.791169 0.624360 BFGS: 99 17:51:30 -43.925569 0.971116 BFGS: 100 17:51:30 -44.164609 1.281739 BFGS: 101 17:51:30 -44.484217 1.492817 BFGS: 102 17:51:30 -44.843146 1.572328 BFGS: 103 17:51:30 -45.191298 1.534357 BFGS: 104 17:51:30 -45.497445 1.405091 BFGS: 105 17:51:30 -45.749333 1.210514 BFGS: 106 17:51:30 -45.942317 0.980014 BFGS: 107 17:51:30 -46.081631 0.734702 BFGS: 108 17:51:30 -46.172036 0.501115 BFGS: 109 17:51:30 -46.219913 0.342530 BFGS: 110 17:51:30 -46.233211 0.416505 BFGS: 111 17:51:30 -46.259263 0.293322 BFGS: 112 17:51:30 -46.291333 0.300376 BFGS: 113 17:51:30 -46.357500 0.528362 BFGS: 114 17:51:30 -46.434022 0.725699 BFGS: 115 17:51:30 -46.512440 0.827269 BFGS: 116 17:51:30 -46.597172 0.846234 BFGS: 117 17:51:30 -46.673178 0.805127 BFGS: 118 17:51:30 -46.741643 0.736092 BFGS: 119 17:51:30 -46.803353 0.653265 BFGS: 120 17:51:30 -46.858746 0.563856 BFGS: 121 17:51:30 -46.908153 0.470300 BFGS: 122 17:51:30 -46.951733 0.391583 BFGS: 123 17:51:30 -46.989762 0.354555 BFGS: 124 17:51:30 -47.022775 0.355371 BFGS: 125 17:51:30 -47.051541 0.338023 BFGS: 126 17:51:30 -47.076909 0.303881 BFGS: 127 17:51:30 -47.099638 0.256803 BFGS: 128 17:51:30 -47.120269 0.239917 BFGS: 129 17:51:30 -47.139126 0.286279 BFGS: 130 17:51:30 -47.156476 0.312890 BFGS: 131 17:51:30 -47.172931 0.298140 BFGS: 132 17:51:30 -47.186821 0.229265 BFGS: 133 17:51:30 -47.200403 0.193236 BFGS: 134 17:51:31 -47.211445 0.215609 BFGS: 135 17:51:31 -47.222504 0.263505 BFGS: 136 17:51:31 -47.239585 0.265570 BFGS: 137 17:51:31 -47.257346 0.239633 BFGS: 138 17:51:31 -47.274575 0.288763 BFGS: 139 17:51:31 -47.294605 0.337926 BFGS: 140 17:51:31 -47.313245 0.388409 BFGS: 141 17:51:31 -47.333254 0.442340 BFGS: 142 17:51:31 -47.353494 0.497278 BFGS: 143 17:51:31 -47.373300 0.547042 BFGS: 144 17:51:31 -47.391901 0.586142 BFGS: 145 17:51:31 -47.409245 0.610875 BFGS: 146 17:51:31 -47.425600 0.620947 BFGS: 147 17:51:31 -47.441407 0.617725 BFGS: 148 17:51:31 -47.457136 0.603149 BFGS: 149 17:51:31 -47.473440 0.578230 BFGS: 150 17:51:31 -47.491088 0.543393 BFGS: 151 17:51:31 -47.510952 0.510292 BFGS: 152 17:51:31 -47.533880 0.526357 BFGS: 153 17:51:31 -47.560722 0.530538 BFGS: 154 17:51:31 -47.592248 0.518056 BFGS: 155 17:51:31 -47.629181 0.480087 BFGS: 156 17:51:31 -47.671760 0.394961 BFGS: 157 17:51:31 -47.708093 0.239671 BFGS: 158 17:51:31 -47.722773 0.183950 BFGS: 159 17:51:31 -47.733864 0.182979 BFGS: 160 17:51:31 -47.739295 0.179002 BFGS: 161 17:51:31 -47.742271 0.166658 BFGS: 162 17:51:31 -47.750353 0.145806 BFGS: 163 17:51:31 -47.758622 0.146104 BFGS: 164 17:51:31 -47.765417 0.149254 BFGS: 165 17:51:31 -47.771725 0.159305 BFGS: 166 17:51:31 -47.777924 0.163057 BFGS: 167 17:51:31 -47.783865 0.163136 BFGS: 168 17:51:31 -47.789585 0.159709 BFGS: 169 17:51:31 -47.794935 0.152939 BFGS: 170 17:51:31 -47.799885 0.146505 BFGS: 171 17:51:31 -47.804305 0.139263 BFGS: 172 17:51:31 -47.808144 0.128545 BFGS: 173 17:51:31 -47.811290 0.115908 BFGS: 174 17:51:31 -47.813696 0.098108 BFGS: 175 17:51:31 -47.815317 0.086621 BFGS: 176 17:51:31 -47.816131 0.082031 BFGS: 177 17:51:31 -47.817397 0.081296 BFGS: 178 17:51:31 -47.818599 0.067118 BFGS: 179 17:51:31 -47.819322 0.039415 BFGS: 180 17:51:31 -47.819624 0.020409 BFGS: 181 17:51:31 -47.819752 0.009820 BFGS: 182 17:51:31 -47.819804 0.004429 BFGS: 183 17:51:31 -47.819815 0.002012 BFGS: 184 17:51:31 -47.819817 0.001155 BFGS: 185 17:51:31 -47.819817 0.000902 BFGS: 186 17:51:31 -47.819818 0.000471 BFGS: 187 17:51:31 -47.819818 0.000206 BFGS: 188 17:51:31 -47.819818 0.000085 BFGS: 189 17:51:31 -47.819818 0.000031 BFGS: 190 17:51:31 -47.819818 0.000012 BFGS: 191 17:51:31 -47.819818 0.000006 BFGS: 192 17:51:31 -47.819818 0.000002 BFGS: 193 17:51:31 -47.819818 0.000001 BFGS: 194 17:51:31 -47.819818 0.000000 BFGS: 195 17:51:31 -47.819818 0.000000 BFGS: 196 17:51:31 -47.819818 0.000000 BFGS: 197 17:51:31 -47.819818 0.000000 BFGS: 198 17:51:31 -47.819818 0.000000 BFGS: 199 17:51:31 -47.819818 0.000000 BFGS: 200 17:51:31 -47.819818 0.000000 Minimization converged after 200 steps. Maximum force component: 6.4855468617092135e-09 eV/Angstrom Maximum stress component: 2.3008360648470173e-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([[11.719196139558417, 6.346267949567278e-14, -7.386808654260942e-38], [-5.859598069779255, 10.149121568790083, -3.7667394871006694e-36], [-3.613796739584221e-38, 4.095582391835508e-36, 4.783728434852049]]) forces = [[-1.08513447e-09 -5.50182312e-09 4.20248756e-09] [ 5.30728582e-09 1.81115754e-09 4.20248756e-09] [-4.22215135e-09 3.69066558e-09 4.20248756e-09] [-6.50257314e-10 -2.66745147e-10 -6.48554686e-09] [ 5.56136730e-10 -4.29766779e-10 -6.48554686e-09] [ 9.41205837e-11 6.96511926e-10 -6.48554686e-09] [ 4.22122134e-10 -5.69174536e-11 -3.78262177e-09] [-1.61769106e-10 3.94027218e-10 -3.78262177e-09] [-2.60353028e-10 -3.37109764e-10 -3.78262177e-09] [-5.29140554e-09 2.06151922e-09 5.04687129e-09] [ 8.60374754e-10 -5.61325124e-09 5.04687129e-09] [ 4.43103079e-09 3.55173201e-09 5.04687129e-09] [ 4.52216289e-09 -3.42607806e-10 2.26758395e-09] [-1.96437438e-09 4.08761184e-09 2.26758395e-09] [-2.55778851e-09 -3.74500404e-09 2.26758395e-09] [ 4.80541620e-09 -2.33575174e-09 -1.24877417e-09] [-3.79887753e-10 5.32948838e-09 -1.24877417e-09] [-4.42552845e-09 -2.99373663e-09 -1.24877417e-09]] stress = [-2.19870164e-11 -2.19870164e-11 -2.30083606e-11 7.49278426e-48 -1.24931557e-48 1.83684586e-26] energy per atom = -2.6566565390086136 =============================================== 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.