element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP16_186_a3b_a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7985', '6.535027', '0.093789146', '1.1721019e-05', '0.21874536', '0.46878512', '0.84383827', '0.12502006', '0.37499898', '0.75001134'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3789146e-02] [3.3333333e-01 6.6666667e-01 2.1874536e-01] [3.3333333e-01 6.6666667e-01 4.6878512e-01] [3.3333333e-01 6.6666667e-01 8.4383827e-01] [0.0000000e+00 0.0000000e+00 1.1721019e-05] [3.3333333e-01 6.6666667e-01 1.2502006e-01] [3.3333333e-01 6.6666667e-01 3.7499898e-01] [3.3333333e-01 6.6666667e-01 7.5001134e-01]] spacegroup = 186 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 24.8233]] ========================================= Step Time Energy fmax BFGS: 0 15:27:00 -46.483867 3.2381 BFGS: 1 15:27:00 -46.924632 3.2045 BFGS: 2 15:27:00 -47.395759 3.1634 BFGS: 3 15:27:00 -47.860566 3.1169 BFGS: 4 15:27:00 -48.318153 3.0646 BFGS: 5 15:27:00 -48.767782 3.0192 BFGS: 6 15:27:00 -49.212233 2.9612 BFGS: 7 15:27:00 -49.646294 2.8925 BFGS: 8 15:27:00 -50.068871 2.8138 BFGS: 9 15:27:00 -50.478911 2.7269 BFGS: 10 15:27:00 -50.875163 2.6314 BFGS: 11 15:27:00 -51.256298 2.5268 BFGS: 12 15:27:00 -51.620905 2.4126 BFGS: 13 15:27:00 -51.967516 2.2885 BFGS: 14 15:27:00 -52.294522 2.1532 BFGS: 15 15:27:00 -52.600241 2.0064 BFGS: 16 15:27:00 -52.882899 1.8475 BFGS: 17 15:27:00 -53.140731 1.6773 BFGS: 18 15:27:00 -53.371805 1.4922 BFGS: 19 15:27:00 -53.573887 1.2928 BFGS: 20 15:27:00 -53.744816 1.0784 BFGS: 21 15:27:00 -53.882334 0.8483 BFGS: 22 15:27:00 -53.984189 0.6027 BFGS: 23 15:27:00 -54.048017 0.3403 BFGS: 24 15:27:00 -54.071655 0.0629 BFGS: 25 15:27:00 -54.071809 0.0425 BFGS: 26 15:27:00 -54.071867 0.0404 BFGS: 27 15:27:00 -54.073652 0.1204 BFGS: 28 15:27:00 -54.076255 0.2311 BFGS: 29 15:27:00 -54.088816 0.3026 BFGS: 30 15:27:00 -54.111107 0.3303 BFGS: 31 15:27:00 -54.142086 0.3503 BFGS: 32 15:27:00 -54.180690 0.3783 BFGS: 33 15:27:00 -54.226262 0.4869 BFGS: 34 15:27:00 -54.278403 0.5944 BFGS: 35 15:27:00 -54.336895 0.7002 BFGS: 36 15:27:01 -54.401637 0.8042 BFGS: 37 15:27:01 -54.472609 0.9069 BFGS: 38 15:27:01 -54.549807 1.0087 BFGS: 39 15:27:01 -54.633235 1.1099 BFGS: 40 15:27:01 -54.722950 1.2109 BFGS: 41 15:27:01 -54.819026 1.3119 BFGS: 42 15:27:01 -54.921549 1.4135 BFGS: 43 15:27:01 -55.030677 1.5182 BFGS: 44 15:27:01 -55.146634 1.6242 BFGS: 45 15:27:01 -55.269350 1.7286 BFGS: 46 15:27:01 -55.399032 1.8342 BFGS: 47 15:27:01 -55.535857 1.9412 BFGS: 48 15:27:01 -55.680009 2.0500 BFGS: 49 15:27:01 -55.831700 2.1605 BFGS: 50 15:27:01 -55.991169 2.2730 BFGS: 51 15:27:01 -56.158695 2.3876 BFGS: 52 15:27:01 -56.334591 2.5043 BFGS: 53 15:27:01 -56.519276 2.6250 BFGS: 54 15:27:01 -56.713048 2.7461 BFGS: 55 15:27:01 -56.916450 2.8700 BFGS: 56 15:27:01 -57.129998 2.9964 BFGS: 57 15:27:01 -57.354400 3.1294 BFGS: 58 15:27:01 -57.590143 3.2609 BFGS: 59 15:27:01 -57.838222 3.3957 BFGS: 60 15:27:01 -58.099359 3.5324 BFGS: 61 15:27:01 -58.374440 3.6714 BFGS: 62 15:27:01 -58.664387 3.8122 BFGS: 63 15:27:01 -58.970134 3.9540 BFGS: 64 15:27:01 -59.292569 4.0980 BFGS: 65 15:27:01 -59.632646 4.2428 BFGS: 66 15:27:01 -59.990462 4.3792 BFGS: 67 15:27:01 -60.366145 4.5188 BFGS: 68 15:27:01 -60.757168 4.6456 BFGS: 69 15:27:01 -61.161628 4.7442 BFGS: 70 15:27:01 -61.576555 4.8360 BFGS: 71 15:27:01 -61.995804 4.8912 BFGS: 72 15:27:01 -62.410196 4.8993 BFGS: 73 15:27:01 -62.812847 4.8604 BFGS: 74 15:27:01 -63.197051 4.7759 BFGS: 75 15:27:01 -63.557356 4.6479 BFGS: 76 15:27:01 -63.891100 4.4837 BFGS: 77 15:27:01 -64.198835 4.2925 BFGS: 78 15:27:01 -64.483841 4.0864 BFGS: 79 15:27:01 -64.750681 3.8779 BFGS: 80 15:27:02 -65.004162 3.6753 BFGS: 81 15:27:02 -65.249193 3.4794 BFGS: 82 15:27:02 -65.489028 3.2916 BFGS: 83 15:27:02 -65.726578 3.1137 BFGS: 84 15:27:02 -65.963916 2.9439 BFGS: 85 15:27:02 -66.202503 2.7815 BFGS: 86 15:27:02 -66.442901 2.6190 BFGS: 87 15:27:02 -66.685680 2.4580 BFGS: 88 15:27:02 -66.930797 2.3030 BFGS: 89 15:27:02 -67.176647 2.2044 BFGS: 90 15:27:02 -67.423832 2.4179 BFGS: 91 15:27:02 -67.672012 2.6387 BFGS: 92 15:27:02 -67.921210 2.8674 BFGS: 93 15:27:02 -68.171198 3.1005 BFGS: 94 15:27:02 -68.421744 3.3414 BFGS: 95 15:27:02 -68.672929 3.5877 BFGS: 96 15:27:02 -68.924595 3.8406 BFGS: 97 15:27:02 -69.176664 4.0996 BFGS: 98 15:27:02 -69.429079 4.3655 BFGS: 99 15:27:02 -69.681657 4.6363 BFGS: 100 15:27:02 -69.934494 4.9130 BFGS: 101 15:27:02 -70.187571 5.1950 BFGS: 102 15:27:02 -70.441636 5.5099 BFGS: 103 15:27:02 -70.695290 5.8714 BFGS: 104 15:27:02 -70.949775 6.2502 BFGS: 105 15:27:02 -71.204762 6.6234 BFGS: 106 15:27:02 -71.460675 7.0173 BFGS: 107 15:27:02 -71.717655 7.4252 BFGS: 108 15:27:02 -71.975854 7.8422 BFGS: 109 15:27:02 -72.235682 8.2741 BFGS: 110 15:27:02 -72.497532 8.7155 BFGS: 111 15:27:02 -72.762067 9.1725 BFGS: 112 15:27:02 -73.029739 9.6337 BFGS: 113 15:27:02 -73.300894 10.1203 BFGS: 114 15:27:02 -73.576462 10.6122 BFGS: 115 15:27:02 -73.857280 11.1250 BFGS: 116 15:27:02 -74.143820 11.6415 BFGS: 117 15:27:02 -74.437015 12.1856 BFGS: 118 15:27:02 -74.737148 12.7230 BFGS: 119 15:27:02 -75.045271 13.3069 BFGS: 120 15:27:02 -75.361290 13.8426 BFGS: 121 15:27:02 -75.686577 14.4923 BFGS: 122 15:27:02 -76.020253 14.9926 BFGS: 123 15:27:02 -76.367493 15.7895 BFGS: 124 15:27:03 -76.719351 16.9372 BFGS: 125 15:27:03 -77.088636 18.1227 BFGS: 126 15:27:03 -77.463170 19.3759 BFGS: 127 15:27:03 -77.858890 20.6575 BFGS: 128 15:27:03 -78.271147 21.9847 BFGS: 129 15:27:03 -78.710146 23.3275 BFGS: 130 15:27:03 -79.175051 24.6945 BFGS: 131 15:27:03 -79.644174 25.9795 BFGS: 132 15:27:03 -80.122352 27.1829 BFGS: 133 15:27:03 -80.612385 28.2910 BFGS: 134 15:27:03 -81.117292 29.3054 BFGS: 135 15:27:03 -81.638942 30.2218 BFGS: 136 15:27:03 -82.178481 31.0507 BFGS: 137 15:27:03 -82.736587 31.7878 BFGS: 138 15:27:03 -83.313473 32.4426 BFGS: 139 15:27:03 -83.908230 33.0206 BFGS: 140 15:27:03 -84.520733 33.4891 BFGS: 141 15:27:03 -85.148222 33.9587 BFGS: 142 15:27:03 -85.792174 34.3722 BFGS: 143 15:27:03 -86.452233 34.7309 BFGS: 144 15:27:03 -87.127313 35.0554 BFGS: 145 15:27:03 -87.818400 35.3387 BFGS: 146 15:27:03 -88.526339 35.5936 BFGS: 147 15:27:03 -89.254362 35.8091 BFGS: 148 15:27:03 -90.007286 35.9912 BFGS: 149 15:27:03 -90.794895 36.1135 BFGS: 150 15:27:03 -91.631350 36.1681 BFGS: 151 15:27:03 -92.539685 36.1047 BFGS: 152 15:27:03 -93.550300 35.8965 BFGS: 153 15:27:03 -94.705668 35.4526 BFGS: 154 15:27:03 -96.057061 34.7249 BFGS: 155 15:27:03 -97.675382 33.5901 BFGS: 156 15:27:03 -99.654685 31.9253 BFGS: 157 15:27:03 -101.730389 29.9272 BFGS: 158 15:27:03 -103.543219 27.9842 BFGS: 159 15:27:03 -105.167158 26.1326 BFGS: 160 15:27:03 -106.654394 24.4004 BFGS: 161 15:27:03 -108.044618 22.7557 BFGS: 162 15:27:03 -109.362550 21.2065 BFGS: 163 15:27:03 -110.640423 19.6958 BFGS: 164 15:27:04 -111.899055 18.1706 BFGS: 165 15:27:04 -113.138804 16.6888 BFGS: 166 15:27:04 -114.257634 15.2523 BFGS: 167 15:27:04 -115.265684 13.9162 BFGS: 168 15:27:04 -116.179178 12.6619 BFGS: 169 15:27:04 -117.008442 11.4310 BFGS: 170 15:27:04 -117.759885 10.2195 BFGS: 171 15:27:04 -118.438278 9.0304 BFGS: 172 15:27:04 -119.044537 7.8022 BFGS: 173 15:27:04 -119.580465 6.5503 BFGS: 174 15:27:04 -120.046242 5.2856 BFGS: 175 15:27:04 -120.443143 3.9779 BFGS: 176 15:27:04 -120.771856 3.4038 BFGS: 177 15:27:04 -121.031721 3.0892 BFGS: 178 15:27:04 -121.233804 2.6777 BFGS: 179 15:27:04 -121.389532 2.2461 BFGS: 180 15:27:04 -121.559406 1.8717 BFGS: 181 15:27:04 -121.740303 1.6891 BFGS: 182 15:27:04 -121.929987 1.5596 BFGS: 183 15:27:04 -122.116556 1.4373 BFGS: 184 15:27:04 -122.293189 1.4928 BFGS: 185 15:27:04 -122.456105 1.5574 BFGS: 186 15:27:04 -122.604731 1.6718 BFGS: 187 15:27:04 -122.740673 1.7299 BFGS: 188 15:27:04 -122.867593 1.7408 BFGS: 189 15:27:04 -122.989279 1.7140 BFGS: 190 15:27:04 -123.110173 2.0096 BFGS: 191 15:27:04 -123.235784 2.3205 BFGS: 192 15:27:04 -123.373273 2.5748 BFGS: 193 15:27:04 -123.531767 2.7262 BFGS: 194 15:27:04 -123.722690 2.6785 BFGS: 195 15:27:04 -123.934910 2.8533 BFGS: 196 15:27:04 -124.131402 2.8993 BFGS: 197 15:27:04 -124.346999 2.5340 BFGS: 198 15:27:04 -124.569220 1.5752 BFGS: 199 15:27:04 -124.689200 0.6418 BFGS: 200 15:27:04 -124.731236 0.3236 BFGS: 201 15:27:04 -124.742954 0.1804 BFGS: 202 15:27:05 -124.745535 0.0810 BFGS: 203 15:27:05 -124.745887 0.0801 BFGS: 204 15:27:05 -124.745956 0.0794 BFGS: 205 15:27:05 -124.746024 0.0735 BFGS: 206 15:27:05 -124.746155 0.0594 BFGS: 207 15:27:05 -124.746348 0.0458 BFGS: 208 15:27:05 -124.746561 0.0386 BFGS: 209 15:27:05 -124.746685 0.0284 BFGS: 210 15:27:05 -124.746724 0.0125 BFGS: 211 15:27:05 -124.746733 0.0060 BFGS: 212 15:27:05 -124.746736 0.0024 BFGS: 213 15:27:05 -124.746737 0.0013 BFGS: 214 15:27:05 -124.746737 0.0005 BFGS: 215 15:27:05 -124.746738 0.0001 BFGS: 216 15:27:05 -124.746738 0.0000 BFGS: 217 15:27:05 -124.746738 0.0000 BFGS: 218 15:27:05 -124.746738 0.0000 BFGS: 219 15:27:05 -124.746738 0.0000 BFGS: 220 15:27:05 -124.746738 0.0000 BFGS: 221 15:27:05 -124.746738 0.0000 Minimization converged after 221 steps. Maximum force component: 6.9639277380941434e-09 eV/Angstrom Maximum stress component: 2.1728746038285387e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.40339409e-30 3.19349409e-30 1.87037561e-01] [1.64067449e-30 2.12899606e-30 6.87037561e-01] [3.33333333e-01 6.66666667e-01 2.26425185e-01] [6.66666667e-01 3.33333333e-01 7.26425185e-01] [3.33333333e-01 6.66666667e-01 5.03285758e-01] [6.66666667e-01 3.33333333e-01 3.28575849e-03] [3.33333333e-01 6.66666667e-01 9.54425992e-01] [6.66666667e-01 3.33333333e-01 4.54425992e-01] [7.11947054e-31 1.59674705e-30 9.09816486e-01] [0.00000000e+00 0.00000000e+00 4.09816486e-01] [3.33333333e-01 6.66666667e-01 8.85482184e-02] [6.66666667e-01 3.33333333e-01 5.88548218e-01] [3.33333333e-01 6.66666667e-01 3.62392001e-01] [6.66666667e-01 3.33333333e-01 8.62392001e-01] [3.33333333e-01 6.66666667e-01 6.43268796e-01] [6.66666667e-01 3.33333333e-01 1.43268796e-01]] cellpar = Cell([[3.422826857753334, 1.26082984604319e-17, 1.0952919135284464e-15], [-1.711413428876667, 2.964255011570047, 7.437214574650612e-15], [5.163389210768161e-15, 4.8614905468214526e-14, 15.599032294448525]]) forces = [[ 9.06474309e-25 8.53470815e-24 2.73852411e-09] [ 9.06463508e-25 8.53471439e-24 2.73852411e-09] [-3.85951451e-25 -3.63369656e-24 -1.16594279e-09] [-3.85931650e-25 -3.63370591e-24 -1.16594279e-09] [ 1.50618594e-25 1.41816075e-24 4.55042294e-10] [ 1.50629395e-25 1.41815452e-24 4.55042294e-10] [-1.62001156e-24 -1.52532735e-23 -4.89429970e-09] [-1.62005476e-24 -1.52532112e-23 -4.89429970e-09] [-1.50875603e-25 -1.42068850e-24 -4.55851370e-10] [-1.50897204e-25 -1.42067603e-24 -4.55851370e-10] [ 2.30510177e-24 2.17033135e-23 6.96392774e-09] [ 2.30510988e-24 2.17033120e-23 6.96392774e-09] [ 4.65508660e-26 4.38282318e-25 1.40631355e-10] [ 4.65499659e-26 4.38282318e-25 1.40631355e-10] [-1.25187780e-24 -1.17868164e-23 -3.78202793e-09] [-1.25187825e-24 -1.17868157e-23 -3.78202793e-09]] stress = [ 5.51855678e-11 5.51855678e-11 -2.17287460e-10 4.13323025e-25 5.12644211e-26 -1.46473345e-25] energy per atom = -7.796671094458913 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0