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 15:25:50 -34.867791 3.2434 BFGS: 1 15:25:50 -35.308198 3.1987 BFGS: 2 15:25:50 -35.775944 3.1413 BFGS: 3 15:25:50 -36.234447 3.0737 BFGS: 4 15:25:50 -36.682980 3.0124 BFGS: 5 15:25:50 -37.121898 2.9261 BFGS: 6 15:25:50 -37.546259 2.8232 BFGS: 7 15:25:50 -37.954016 2.7060 BFGS: 8 15:25:50 -38.342938 2.5733 BFGS: 9 15:25:50 -38.710604 2.4239 BFGS: 10 15:25:50 -39.054436 2.2570 BFGS: 11 15:25:50 -39.371580 2.0700 BFGS: 12 15:25:50 -39.658987 1.8620 BFGS: 13 15:25:50 -39.913549 1.6335 BFGS: 14 15:25:50 -40.131782 1.3789 BFGS: 15 15:25:50 -40.309760 1.0983 BFGS: 16 15:25:50 -40.443563 0.7906 BFGS: 17 15:25:50 -40.529223 0.4541 BFGS: 18 15:25:50 -40.562726 0.0900 BFGS: 19 15:25:50 -40.563144 0.0458 BFGS: 20 15:25:50 -40.563206 0.0463 BFGS: 21 15:25:50 -40.566158 0.1056 BFGS: 22 15:25:50 -40.578119 0.1947 BFGS: 23 15:25:50 -40.599073 0.3059 BFGS: 24 15:25:50 -40.628252 0.4161 BFGS: 25 15:25:50 -40.665755 0.5213 BFGS: 26 15:25:50 -40.711744 0.6305 BFGS: 27 15:25:51 -40.766027 0.7412 BFGS: 28 15:25:51 -40.828617 0.8534 BFGS: 29 15:25:51 -40.899584 0.9681 BFGS: 30 15:25:51 -40.978791 1.0841 BFGS: 31 15:25:51 -41.066377 1.2023 BFGS: 32 15:25:51 -41.162385 1.3226 BFGS: 33 15:25:51 -41.266900 1.4452 BFGS: 34 15:25:51 -41.380037 1.5767 BFGS: 35 15:25:51 -41.501842 1.7034 BFGS: 36 15:25:51 -41.632971 1.8340 BFGS: 37 15:25:51 -41.773055 1.9668 BFGS: 38 15:25:51 -41.922395 2.1024 BFGS: 39 15:25:51 -42.081203 2.2421 BFGS: 40 15:25:51 -42.249721 2.3836 BFGS: 41 15:25:51 -42.428288 2.5285 BFGS: 42 15:25:51 -42.617172 2.6768 BFGS: 43 15:25:51 -42.816746 2.8285 BFGS: 44 15:25:51 -43.027420 2.9836 BFGS: 45 15:25:51 -43.249674 3.1434 BFGS: 46 15:25:51 -43.484039 3.3057 BFGS: 47 15:25:51 -43.731188 3.4778 BFGS: 48 15:25:51 -43.991419 3.6454 BFGS: 49 15:25:51 -44.265898 3.8203 BFGS: 50 15:25:51 -44.555538 4.0039 BFGS: 51 15:25:51 -44.860654 4.1807 BFGS: 52 15:25:51 -45.181595 4.3582 BFGS: 53 15:25:51 -45.519388 4.5494 BFGS: 54 15:25:51 -45.873415 4.7219 BFGS: 55 15:25:51 -46.244295 4.8894 BFGS: 56 15:25:51 -46.631296 5.0614 BFGS: 57 15:25:51 -47.031578 5.2023 BFGS: 58 15:25:51 -47.444264 5.3528 BFGS: 59 15:25:51 -47.864845 5.4437 BFGS: 60 15:25:51 -48.285305 5.4921 BFGS: 61 15:25:51 -48.699575 5.4917 BFGS: 62 15:25:51 -49.103925 5.4400 BFGS: 63 15:25:51 -49.496750 5.3380 BFGS: 64 15:25:51 -49.869980 5.1780 BFGS: 65 15:25:51 -50.222638 4.9700 BFGS: 66 15:25:51 -50.551946 4.7109 BFGS: 67 15:25:51 -50.865399 4.4265 BFGS: 68 15:25:51 -51.161447 4.1175 BFGS: 69 15:25:51 -51.451729 3.8075 BFGS: 70 15:25:51 -51.734495 3.4881 BFGS: 71 15:25:51 -52.020497 3.1741 BFGS: 72 15:25:51 -52.305446 2.8542 BFGS: 73 15:25:51 -52.596814 2.5300 BFGS: 74 15:25:51 -52.889670 2.3898 BFGS: 75 15:25:52 -53.188983 2.6539 BFGS: 76 15:25:52 -53.487374 2.9324 BFGS: 77 15:25:52 -53.792502 3.2101 BFGS: 78 15:25:52 -54.093825 3.5438 BFGS: 79 15:25:52 -54.401208 3.9683 BFGS: 80 15:25:52 -54.704703 4.3792 BFGS: 81 15:25:52 -55.013831 4.8403 BFGS: 82 15:25:52 -55.318439 5.2822 BFGS: 83 15:25:52 -55.628902 5.8501 BFGS: 84 15:25:52 -55.934276 6.3984 BFGS: 85 15:25:52 -56.244394 7.0027 BFGS: 86 15:25:52 -56.552905 7.6080 BFGS: 87 15:25:52 -56.865644 8.2621 BFGS: 88 15:25:52 -57.175894 8.9007 BFGS: 89 15:25:52 -57.493013 9.6079 BFGS: 90 15:25:52 -57.806856 10.2690 BFGS: 91 15:25:52 -58.133470 11.0390 BFGS: 92 15:25:52 -58.454436 11.7017 BFGS: 93 15:25:52 -58.798089 12.5581 BFGS: 94 15:25:52 -59.133577 13.1943 BFGS: 95 15:25:52 -59.500020 14.1110 BFGS: 96 15:25:52 -59.864680 15.3113 BFGS: 97 15:25:52 -60.269360 16.6839 BFGS: 98 15:25:53 -60.678028 18.1769 BFGS: 99 15:25:53 -61.131290 19.6889 BFGS: 100 15:25:53 -61.600504 21.3149 BFGS: 101 15:25:53 -62.115448 22.9805 BFGS: 102 15:25:53 -62.655552 24.7511 BFGS: 103 15:25:53 -63.203195 26.4534 BFGS: 104 15:25:53 -63.749821 28.1261 BFGS: 105 15:25:53 -64.294196 29.7334 BFGS: 106 15:25:53 -64.840304 31.2986 BFGS: 107 15:25:53 -65.389185 32.7796 BFGS: 108 15:25:53 -65.943050 34.2230 BFGS: 109 15:25:53 -66.504297 35.5603 BFGS: 110 15:25:53 -67.080694 36.8463 BFGS: 111 15:25:53 -67.690276 37.9568 BFGS: 112 15:25:53 -68.384634 38.9001 BFGS: 113 15:25:53 -69.294014 39.2907 BFGS: 114 15:25:53 -70.739344 38.7352 BFGS: 115 15:25:53 -73.032560 36.1788 BFGS: 116 15:25:53 -74.958693 33.4408 BFGS: 117 15:25:53 -76.858418 30.3909 BFGS: 118 15:25:53 -78.672613 27.5201 BFGS: 119 15:25:53 -80.743020 24.0300 BFGS: 120 15:25:53 -82.798379 20.6348 BFGS: 121 15:25:53 -85.077018 16.4859 BFGS: 122 15:25:53 -86.945597 13.1183 BFGS: 123 15:25:53 -88.460463 9.9360 BFGS: 124 15:25:53 -89.698110 7.5985 BFGS: 125 15:25:53 -90.694635 5.2112 BFGS: 126 15:25:53 -91.543601 3.8020 BFGS: 127 15:25:53 -92.301113 2.8514 BFGS: 128 15:25:54 -93.021981 2.8006 BFGS: 129 15:25:54 -93.745921 2.8573 BFGS: 130 15:25:54 -94.504691 3.0103 BFGS: 131 15:25:54 -95.320060 3.2169 BFGS: 132 15:25:54 -96.210018 3.4696 BFGS: 133 15:25:54 -97.186399 3.7421 BFGS: 134 15:25:54 -98.259517 4.0328 BFGS: 135 15:25:54 -99.436563 4.3386 BFGS: 136 15:25:54 -100.717634 4.6441 BFGS: 137 15:25:54 -102.101871 4.9437 BFGS: 138 15:25:54 -103.586222 5.2312 BFGS: 139 15:25:54 -105.163180 5.4985 BFGS: 140 15:25:54 -106.824318 5.7411 BFGS: 141 15:25:54 -108.559073 5.9546 BFGS: 142 15:25:54 -110.356050 6.1383 BFGS: 143 15:25:54 -112.196222 6.2787 BFGS: 144 15:25:54 -114.070111 6.3877 BFGS: 145 15:25:54 -115.946276 6.4391 BFGS: 146 15:25:54 -117.811710 6.4503 BFGS: 147 15:25:54 -119.617987 6.3613 BFGS: 148 15:25:54 -121.371541 6.2363 BFGS: 149 15:25:54 -123.017431 5.9984 BFGS: 150 15:25:54 -124.576669 5.7423 BFGS: 151 15:25:54 -125.987290 5.3585 BFGS: 152 15:25:54 -127.290115 5.0003 BFGS: 153 15:25:54 -128.416076 4.4957 BFGS: 154 15:25:54 -129.431404 4.0767 BFGS: 155 15:25:54 -130.267274 3.5065 BFGS: 156 15:25:54 -130.992712 3.0466 BFGS: 157 15:25:54 -131.568476 3.1729 BFGS: 158 15:25:55 -132.039752 3.5228 BFGS: 159 15:25:55 -132.404459 4.0489 BFGS: 160 15:25:55 -132.689762 4.3981 BFGS: 161 15:25:55 -132.912184 4.7895 BFGS: 162 15:25:55 -133.095033 4.9984 BFGS: 163 15:25:55 -133.259417 5.1321 BFGS: 164 15:25:55 -133.425016 5.0520 BFGS: 165 15:25:55 -133.601964 4.6413 BFGS: 166 15:25:55 -133.760412 3.8748 BFGS: 167 15:25:55 -133.907607 2.7264 BFGS: 168 15:25:55 -134.052331 1.3257 BFGS: 169 15:25:55 -134.178536 1.4193 BFGS: 170 15:25:55 -134.254325 1.1946 BFGS: 171 15:25:55 -134.291522 1.0153 BFGS: 172 15:25:55 -134.382612 0.9126 BFGS: 173 15:25:55 -134.550758 1.4838 BFGS: 174 15:25:55 -134.737434 2.1995 BFGS: 175 15:25:55 -134.929230 2.6667 BFGS: 176 15:25:55 -135.235637 2.1582 BFGS: 177 15:25:55 -135.502148 1.6231 BFGS: 178 15:25:55 -135.762107 1.1187 BFGS: 179 15:25:55 -135.961163 1.4434 BFGS: 180 15:25:55 -136.253135 3.1505 BFGS: 181 15:25:55 -136.484293 3.1558 BFGS: 182 15:25:55 -136.709246 2.7654 BFGS: 183 15:25:55 -136.905227 1.9839 BFGS: 184 15:25:55 -137.042023 0.6754 BFGS: 185 15:25:55 -137.086095 0.6724 BFGS: 186 15:25:56 -137.102736 0.4989 BFGS: 187 15:25:56 -137.112374 0.0738 BFGS: 188 15:25:56 -137.112479 0.0238 BFGS: 189 15:25:56 -137.112510 0.0072 BFGS: 190 15:25:56 -137.112514 0.0061 BFGS: 191 15:25:56 -137.112515 0.0019 BFGS: 192 15:25:56 -137.112515 0.0004 BFGS: 193 15:25:56 -137.112515 0.0003 BFGS: 194 15:25:56 -137.112515 0.0002 BFGS: 195 15:25:56 -137.112515 0.0001 BFGS: 196 15:25:56 -137.112515 0.0000 BFGS: 197 15:25:56 -137.112515 0.0000 BFGS: 198 15:25:56 -137.112515 0.0000 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.