element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP12_186_a2b_a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7979', '4.9035783', '0.12507168', '0.99999731', '0.29168142', '0.95824691', '0.16668927', '0.83331341'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.12507168] [0.33333333 0.66666667 0.79168142] [0.33333333 0.66666667 0.45824691] [0. 0. 0.99999731] [0.33333333 0.66666667 0.66668927] [0.33333333 0.66666667 0.33331341]] spacegroup = 186 cell = [[3.7979, 0, 0], [-1.89895, 3.2890778810329, 0], [0, 0, 18.6233]] ========================================= Step Time Energy fmax BFGS: 0 11:35:18 -34.867791 3.243444 BFGS: 1 11:35:18 -35.308198 3.198721 BFGS: 2 11:35:18 -35.775944 3.141342 BFGS: 3 11:35:18 -36.234447 3.073713 BFGS: 4 11:35:18 -36.682980 3.012414 BFGS: 5 11:35:18 -37.121898 2.926084 BFGS: 6 11:35:18 -37.546259 2.823208 BFGS: 7 11:35:18 -37.954016 2.706012 BFGS: 8 11:35:18 -38.342938 2.573333 BFGS: 9 11:35:18 -38.710604 2.423914 BFGS: 10 11:35:18 -39.054436 2.256972 BFGS: 11 11:35:18 -39.371580 2.069976 BFGS: 12 11:35:18 -39.658987 1.861957 BFGS: 13 11:35:18 -39.913549 1.633461 BFGS: 14 11:35:18 -40.131782 1.378935 BFGS: 15 11:35:18 -40.309760 1.098313 BFGS: 16 11:35:18 -40.443563 0.790563 BFGS: 17 11:35:18 -40.529223 0.454088 BFGS: 18 11:35:18 -40.562726 0.089965 BFGS: 19 11:35:18 -40.563144 0.045750 BFGS: 20 11:35:18 -40.563206 0.046295 BFGS: 21 11:35:18 -40.566158 0.105575 BFGS: 22 11:35:18 -40.578119 0.194749 BFGS: 23 11:35:18 -40.599073 0.305941 BFGS: 24 11:35:18 -40.628252 0.416150 BFGS: 25 11:35:18 -40.665755 0.521337 BFGS: 26 11:35:18 -40.711744 0.630542 BFGS: 27 11:35:18 -40.766027 0.741207 BFGS: 28 11:35:18 -40.828617 0.853409 BFGS: 29 11:35:18 -40.899584 0.968136 BFGS: 30 11:35:18 -40.978791 1.084149 BFGS: 31 11:35:18 -41.066377 1.202336 BFGS: 32 11:35:18 -41.162385 1.322632 BFGS: 33 11:35:18 -41.266900 1.445183 BFGS: 34 11:35:18 -41.380037 1.576714 BFGS: 35 11:35:18 -41.501842 1.703406 BFGS: 36 11:35:18 -41.632971 1.834042 BFGS: 37 11:35:18 -41.773055 1.966760 BFGS: 38 11:35:18 -41.922395 2.102397 BFGS: 39 11:35:18 -42.081203 2.242097 BFGS: 40 11:35:18 -42.249721 2.383603 BFGS: 41 11:35:18 -42.428288 2.528549 BFGS: 42 11:35:18 -42.617172 2.676796 BFGS: 43 11:35:18 -42.816746 2.828466 BFGS: 44 11:35:18 -43.027420 2.983625 BFGS: 45 11:35:18 -43.249674 3.143419 BFGS: 46 11:35:18 -43.484039 3.305743 BFGS: 47 11:35:18 -43.731188 3.477845 BFGS: 48 11:35:18 -43.991419 3.645351 BFGS: 49 11:35:18 -44.265898 3.820274 BFGS: 50 11:35:18 -44.555538 4.003872 BFGS: 51 11:35:18 -44.860654 4.180698 BFGS: 52 11:35:18 -45.181595 4.358222 BFGS: 53 11:35:18 -45.519388 4.549353 BFGS: 54 11:35:18 -45.873415 4.721907 BFGS: 55 11:35:19 -46.244295 4.889417 BFGS: 56 11:35:19 -46.631296 5.061354 BFGS: 57 11:35:19 -47.031578 5.202254 BFGS: 58 11:35:19 -47.444264 5.352809 BFGS: 59 11:35:19 -47.864845 5.443740 BFGS: 60 11:35:19 -48.285305 5.492105 BFGS: 61 11:35:19 -48.699575 5.491735 BFGS: 62 11:35:19 -49.103925 5.439966 BFGS: 63 11:35:19 -49.496750 5.338032 BFGS: 64 11:35:19 -49.869980 5.177962 BFGS: 65 11:35:19 -50.222638 4.970029 BFGS: 66 11:35:19 -50.551946 4.710919 BFGS: 67 11:35:19 -50.865399 4.426518 BFGS: 68 11:35:19 -51.161447 4.117536 BFGS: 69 11:35:19 -51.451729 3.807453 BFGS: 70 11:35:19 -51.734495 3.488143 BFGS: 71 11:35:19 -52.020497 3.174093 BFGS: 72 11:35:19 -52.305446 2.854178 BFGS: 73 11:35:19 -52.596814 2.530027 BFGS: 74 11:35:19 -52.889670 2.389842 BFGS: 75 11:35:19 -53.188983 2.653929 BFGS: 76 11:35:19 -53.487374 2.932426 BFGS: 77 11:35:19 -53.792502 3.210109 BFGS: 78 11:35:19 -54.093825 3.543846 BFGS: 79 11:35:19 -54.401208 3.968264 BFGS: 80 11:35:19 -54.704703 4.379244 BFGS: 81 11:35:19 -55.013831 4.840346 BFGS: 82 11:35:19 -55.318439 5.282249 BFGS: 83 11:35:19 -55.628902 5.850062 BFGS: 84 11:35:20 -55.934276 6.398366 BFGS: 85 11:35:20 -56.244394 7.002743 BFGS: 86 11:35:20 -56.552905 7.608033 BFGS: 87 11:35:20 -56.865644 8.262090 BFGS: 88 11:35:20 -57.175894 8.900733 BFGS: 89 11:35:20 -57.493013 9.607905 BFGS: 90 11:35:20 -57.806856 10.268972 BFGS: 91 11:35:20 -58.133470 11.038990 BFGS: 92 11:35:20 -58.454436 11.701656 BFGS: 93 11:35:20 -58.798089 12.558095 BFGS: 94 11:35:20 -59.133577 13.194303 BFGS: 95 11:35:20 -59.500020 14.110990 BFGS: 96 11:35:20 -59.864680 15.311331 BFGS: 97 11:35:20 -60.269360 16.683865 BFGS: 98 11:35:20 -60.678028 18.176897 BFGS: 99 11:35:20 -61.131290 19.688889 BFGS: 100 11:35:20 -61.600504 21.314936 BFGS: 101 11:35:20 -62.115448 22.980452 BFGS: 102 11:35:20 -62.655552 24.751078 BFGS: 103 11:35:20 -63.203195 26.453363 BFGS: 104 11:35:20 -63.749821 28.126095 BFGS: 105 11:35:20 -64.294196 29.733407 BFGS: 106 11:35:20 -64.840304 31.298601 BFGS: 107 11:35:21 -65.389185 32.779556 BFGS: 108 11:35:21 -65.943050 34.223029 BFGS: 109 11:35:21 -66.504297 35.560266 BFGS: 110 11:35:21 -67.080694 36.846301 BFGS: 111 11:35:21 -67.690276 37.956834 BFGS: 112 11:35:21 -68.384634 38.900066 BFGS: 113 11:35:21 -69.294014 39.290748 BFGS: 114 11:35:21 -70.739344 38.735155 BFGS: 115 11:35:21 -73.032560 36.178807 BFGS: 116 11:35:21 -74.958693 33.440774 BFGS: 117 11:35:21 -76.858418 30.390893 BFGS: 118 11:35:21 -78.672613 27.520070 BFGS: 119 11:35:21 -80.743020 24.030012 BFGS: 120 11:35:21 -82.798379 20.634774 BFGS: 121 11:35:21 -85.077018 16.485893 BFGS: 122 11:35:21 -86.945597 13.118258 BFGS: 123 11:35:21 -88.460463 9.936030 BFGS: 124 11:35:21 -89.698110 7.598486 BFGS: 125 11:35:21 -90.694635 5.211218 BFGS: 126 11:35:21 -91.543601 3.801998 BFGS: 127 11:35:21 -92.301113 2.851449 BFGS: 128 11:35:21 -93.021981 2.800567 BFGS: 129 11:35:21 -93.745921 2.857251 BFGS: 130 11:35:21 -94.504691 3.010331 BFGS: 131 11:35:21 -95.320060 3.216872 BFGS: 132 11:35:21 -96.210018 3.469613 BFGS: 133 11:35:21 -97.186399 3.742113 BFGS: 134 11:35:21 -98.259517 4.032770 BFGS: 135 11:35:21 -99.436563 4.338642 BFGS: 136 11:35:22 -100.717634 4.644068 BFGS: 137 11:35:22 -102.101871 4.943686 BFGS: 138 11:35:22 -103.586222 5.231185 BFGS: 139 11:35:22 -105.163180 5.498492 BFGS: 140 11:35:22 -106.824318 5.741121 BFGS: 141 11:35:22 -108.559073 5.954565 BFGS: 142 11:35:22 -110.356050 6.138280 BFGS: 143 11:35:22 -112.196222 6.278652 BFGS: 144 11:35:22 -114.070111 6.387673 BFGS: 145 11:35:22 -115.946276 6.439110 BFGS: 146 11:35:22 -117.811710 6.450260 BFGS: 147 11:35:22 -119.617987 6.361303 BFGS: 148 11:35:22 -121.371541 6.236335 BFGS: 149 11:35:22 -123.017431 5.998363 BFGS: 150 11:35:22 -124.576669 5.742347 BFGS: 151 11:35:22 -125.987290 5.358489 BFGS: 152 11:35:22 -127.290115 5.000348 BFGS: 153 11:35:22 -128.416076 4.495694 BFGS: 154 11:35:22 -129.431404 4.076663 BFGS: 155 11:35:22 -130.267274 3.506487 BFGS: 156 11:35:23 -130.992712 3.046563 BFGS: 157 11:35:23 -131.568476 3.172855 BFGS: 158 11:35:23 -132.039752 3.522795 BFGS: 159 11:35:23 -132.404459 4.048902 BFGS: 160 11:35:23 -132.689762 4.398145 BFGS: 161 11:35:23 -132.912184 4.789491 BFGS: 162 11:35:23 -133.095033 4.998412 BFGS: 163 11:35:23 -133.259417 5.132097 BFGS: 164 11:35:23 -133.425016 5.052033 BFGS: 165 11:35:23 -133.601964 4.641273 BFGS: 166 11:35:23 -133.760412 3.874821 BFGS: 167 11:35:23 -133.907607 2.726426 BFGS: 168 11:35:23 -134.052331 1.325689 BFGS: 169 11:35:23 -134.178536 1.419275 BFGS: 170 11:35:23 -134.254325 1.194648 BFGS: 171 11:35:23 -134.291522 1.015323 BFGS: 172 11:35:24 -134.382612 0.912588 BFGS: 173 11:35:24 -134.550758 1.483765 BFGS: 174 11:35:24 -134.737434 2.199452 BFGS: 175 11:35:24 -134.929230 2.666651 BFGS: 176 11:35:24 -135.235637 2.158172 BFGS: 177 11:35:24 -135.502148 1.623135 BFGS: 178 11:35:24 -135.762107 1.118743 BFGS: 179 11:35:24 -135.961163 1.443415 BFGS: 180 11:35:24 -136.253135 3.150499 BFGS: 181 11:35:24 -136.484293 3.155800 BFGS: 182 11:35:24 -136.709246 2.765365 BFGS: 183 11:35:24 -136.905227 1.983880 BFGS: 184 11:35:24 -137.042023 0.675385 BFGS: 185 11:35:24 -137.086095 0.672450 BFGS: 186 11:35:24 -137.102736 0.498920 BFGS: 187 11:35:24 -137.112374 0.073792 BFGS: 188 11:35:24 -137.112479 0.023773 BFGS: 189 11:35:24 -137.112510 0.007184 BFGS: 190 11:35:24 -137.112514 0.006083 BFGS: 191 11:35:24 -137.112515 0.001911 BFGS: 192 11:35:24 -137.112515 0.000415 BFGS: 193 11:35:24 -137.112515 0.000305 BFGS: 194 11:35:24 -137.112515 0.000182 BFGS: 195 11:35:24 -137.112515 0.000055 BFGS: 196 11:35:24 -137.112515 0.000005 BFGS: 197 11:35:25 -137.112515 0.000000 BFGS: 198 11:35:25 -137.112515 0.000000 Minimization converged after 198 steps. Maximum force component: 1.3399120142807148e-08 eV/Angstrom Maximum stress component: 4.788610833373728e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[6.65135197e-31 3.14745355e-30 2.88619978e-01] [2.97427697e-30 1.04915118e-29 7.88619978e-01] [3.33333333e-01 6.66666667e-01 8.86729354e-01] [6.66666667e-01 3.33333333e-01 3.86729354e-01] [3.33333333e-01 6.66666667e-01 3.86729354e-01] [6.66666667e-01 3.33333333e-01 8.86729354e-01] [2.16104960e-29 3.77694426e-29 3.12828215e-02] [2.90399717e-30 9.44236064e-30 5.31282821e-01] [3.33333333e-01 6.66666667e-01 6.40819247e-01] [6.66666667e-01 3.33333333e-01 1.40819247e-01] [3.33333333e-01 6.66666667e-01 1.40819247e-01] [6.66666667e-01 3.33333333e-01 6.40819247e-01]] cellpar = Cell([[3.47289552747154, -1.06721813439702e-16, 2.2432744722208843e-15], [-1.73644776373577, 3.007615751479717, 1.0478122914697785e-14], [8.302863333180648e-15, 5.099048191043473e-14, 8.524959826950436]]) forces = [[-1.35748341e-24 -8.33673043e-24 -1.39379526e-09] [-1.35748341e-24 -8.33673043e-24 -1.39379526e-09] [-1.30500104e-23 -8.01443769e-23 -1.33991201e-08] [-1.30500431e-23 -8.01443708e-23 -1.33991201e-08] [-3.44257163e-24 -2.11413569e-23 -3.53456642e-09] [-3.44246752e-24 -2.11414106e-23 -3.53456642e-09] [ 3.91163974e-24 2.40225557e-23 4.01626620e-09] [ 3.91162970e-24 2.40225620e-23 4.01626620e-09] [ 1.01324879e-23 6.22267952e-23 1.04035295e-08] [ 1.01324916e-23 6.22267888e-23 1.04035295e-08] [ 3.80587509e-24 2.33731274e-23 3.90768741e-09] [ 3.80589335e-24 2.33731147e-23 3.90768741e-09]] stress = [-2.93667659e-11 -2.93667659e-11 4.78861083e-10 -1.99384300e-24 2.78090458e-25 3.27460768e-26] energy per atom = -11.426042901225562 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP12_186_a2b_a2b, while relaxed is AB_hP6_183_ab_ab. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.