element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP16_156_3a3b2c_3a3b2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7968', '6.5453013', '0.093764817', '0.59372584', '0.84376885', '3.4119297e-05', '0.50002619', '0.75002911', '0.34381677', '0.71877533', '0.96881231', '0.25003306', '0.62504179', '0.87502205', '0.21872431', '0.46876497', '0.12504147', '0.37501901'] Parameter values for parameter set 1: ['3.7957', '6.5367653', '0.093749158', '0.46874743', '0.84375737', '5.9784271e-05', '0.37501723', '0.75003345', '0.34374592', '0.71867822', '0.9688282', '0.2500466', '0.62505607', '0.87504162', '0.21875489', '0.59375741', '0.12507724', '0.5000494'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 9.3764817e-02] [3.3333333e-01 6.6666667e-01 5.9372584e-01] [3.3333333e-01 6.6666667e-01 8.4376885e-01] [0.0000000e+00 0.0000000e+00 3.4381677e-01] [0.0000000e+00 0.0000000e+00 7.1877533e-01] [0.0000000e+00 0.0000000e+00 9.6881231e-01] [6.6666667e-01 3.3333333e-01 2.1872431e-01] [6.6666667e-01 3.3333333e-01 4.6876497e-01] [3.3333333e-01 6.6666667e-01 3.4119297e-05] [3.3333333e-01 6.6666667e-01 5.0002619e-01] [3.3333333e-01 6.6666667e-01 7.5002911e-01] [0.0000000e+00 0.0000000e+00 2.5003306e-01] [0.0000000e+00 0.0000000e+00 6.2504179e-01] [0.0000000e+00 0.0000000e+00 8.7502205e-01] [6.6666667e-01 3.3333333e-01 1.2504147e-01] [6.6666667e-01 3.3333333e-01 3.7501901e-01]] spacegroup = 156 cell = [[3.7968, 0, 0], [-1.8984, 3.2881252530888, 0], [0, 0, 24.8512]] ========================================= Step Time Energy fmax BFGS: 0 15:25:51 -46.490448 3.2670 BFGS: 1 15:25:51 -46.933082 3.2326 BFGS: 2 15:25:51 -47.402179 3.1911 BFGS: 3 15:25:51 -47.865156 3.1445 BFGS: 4 15:25:51 -48.321109 3.0923 BFGS: 5 15:25:51 -48.769468 3.0342 BFGS: 6 15:25:51 -49.212785 2.9830 BFGS: 7 15:25:51 -49.645677 2.9163 BFGS: 8 15:25:51 -50.067284 2.8383 BFGS: 9 15:25:51 -50.476541 2.7524 BFGS: 10 15:25:51 -50.872221 2.6581 BFGS: 11 15:25:51 -51.253019 2.5547 BFGS: 12 15:25:51 -51.617550 2.4419 BFGS: 13 15:25:51 -51.964391 2.3199 BFGS: 14 15:25:51 -52.291978 2.1865 BFGS: 15 15:25:51 -52.598649 2.0418 BFGS: 16 15:25:51 -52.882677 1.8854 BFGS: 17 15:25:51 -53.142375 1.7196 BFGS: 18 15:25:51 -53.376084 1.5380 BFGS: 19 15:25:51 -53.581403 1.3423 BFGS: 20 15:25:51 -53.756274 1.1322 BFGS: 21 15:25:51 -53.898551 0.9072 BFGS: 22 15:25:51 -54.006104 0.6672 BFGS: 23 15:25:51 -54.076774 0.4117 BFGS: 24 15:25:51 -54.108610 0.1425 BFGS: 25 15:25:51 -54.110490 0.0574 BFGS: 26 15:25:52 -54.110596 0.0603 BFGS: 27 15:25:52 -54.110989 0.3005 BFGS: 28 15:25:52 -54.125705 0.2589 BFGS: 29 15:25:52 -54.139885 0.2325 BFGS: 30 15:25:52 -54.154192 0.2421 BFGS: 31 15:25:52 -54.168996 0.3543 BFGS: 32 15:25:52 -54.184815 0.4669 BFGS: 33 15:25:52 -54.202013 0.5795 BFGS: 34 15:25:52 -54.221081 0.6925 BFGS: 35 15:25:52 -54.242616 0.8048 BFGS: 36 15:25:52 -54.267255 0.9160 BFGS: 37 15:25:52 -54.295701 1.0256 BFGS: 38 15:25:52 -54.328693 1.1330 BFGS: 39 15:25:52 -54.367031 1.2369 BFGS: 40 15:25:52 -54.411661 1.3391 BFGS: 41 15:25:52 -54.463135 1.4375 BFGS: 42 15:25:52 -54.522322 1.5312 BFGS: 43 15:25:52 -54.590058 1.6223 BFGS: 44 15:25:52 -54.666979 1.7087 BFGS: 45 15:25:52 -54.753906 1.7905 BFGS: 46 15:25:52 -54.851660 1.8675 BFGS: 47 15:25:52 -54.961131 1.9389 BFGS: 48 15:25:52 -55.083304 2.0051 BFGS: 49 15:25:52 -55.219174 2.0659 BFGS: 50 15:25:52 -55.369752 2.1205 BFGS: 51 15:25:52 -55.536302 2.1689 BFGS: 52 15:25:52 -55.720239 2.2106 BFGS: 53 15:25:52 -55.923253 2.2447 BFGS: 54 15:25:52 -56.147328 2.2698 BFGS: 55 15:25:52 -56.394892 2.2872 BFGS: 56 15:25:52 -56.668607 2.2942 BFGS: 57 15:25:52 -56.971805 2.2997 BFGS: 58 15:25:52 -57.308051 2.4991 BFGS: 59 15:25:52 -57.681205 2.7028 BFGS: 60 15:25:52 -58.094043 2.8986 BFGS: 61 15:25:52 -58.547266 3.0769 BFGS: 62 15:25:52 -59.036842 3.2300 BFGS: 63 15:25:52 -59.552139 3.3155 BFGS: 64 15:25:52 -60.102824 3.3280 BFGS: 65 15:25:52 -60.575894 3.2555 BFGS: 66 15:25:52 -60.975122 3.1082 BFGS: 67 15:25:52 -61.312907 2.9554 BFGS: 68 15:25:52 -61.618141 2.8344 BFGS: 69 15:25:52 -61.906521 2.7318 BFGS: 70 15:25:53 -62.187068 2.6503 BFGS: 71 15:25:53 -62.463351 2.5770 BFGS: 72 15:25:53 -62.738220 2.6252 BFGS: 73 15:25:53 -63.013523 2.9134 BFGS: 74 15:25:53 -63.290598 3.2004 BFGS: 75 15:25:53 -63.570544 3.4904 BFGS: 76 15:25:53 -63.854435 3.7838 BFGS: 77 15:25:53 -64.143221 4.0975 BFGS: 78 15:25:53 -64.437250 4.4059 BFGS: 79 15:25:53 -64.737672 4.7338 BFGS: 80 15:25:53 -65.045243 5.0706 BFGS: 81 15:25:53 -65.360775 5.4224 BFGS: 82 15:25:53 -65.684654 5.7893 BFGS: 83 15:25:53 -66.017270 6.1673 BFGS: 84 15:25:53 -66.359558 6.5606 BFGS: 85 15:25:53 -66.712428 6.9670 BFGS: 86 15:25:53 -67.076591 7.3888 BFGS: 87 15:25:53 -67.452840 7.8231 BFGS: 88 15:25:53 -67.841969 8.2709 BFGS: 89 15:25:53 -68.244738 8.7289 BFGS: 90 15:25:53 -68.662702 9.1992 BFGS: 91 15:25:53 -69.096708 9.6744 BFGS: 92 15:25:53 -69.546187 10.1486 BFGS: 93 15:25:53 -70.012013 10.6253 BFGS: 94 15:25:53 -70.494809 11.0885 BFGS: 95 15:25:53 -70.995773 11.5516 BFGS: 96 15:25:54 -71.516371 12.3513 BFGS: 97 15:25:54 -72.058461 13.2911 BFGS: 98 15:25:54 -72.610214 14.2311 BFGS: 99 15:25:54 -73.179336 15.0702 BFGS: 100 15:25:54 -73.746465 15.9308 BFGS: 101 15:25:54 -74.346695 16.5890 BFGS: 102 15:25:54 -74.930692 17.4002 BFGS: 103 15:25:54 -75.566550 17.8159 BFGS: 104 15:25:54 -76.173193 18.5379 BFGS: 105 15:25:54 -76.829685 18.8210 BFGS: 106 15:25:54 -77.472660 19.3760 BFGS: 107 15:25:54 -78.138211 19.7166 BFGS: 108 15:25:54 -78.799072 20.1985 BFGS: 109 15:25:54 -79.476664 20.4091 BFGS: 110 15:25:54 -80.133386 20.7906 BFGS: 111 15:25:54 -80.772152 20.8647 BFGS: 112 15:25:54 -81.394577 21.1858 BFGS: 113 15:25:54 -82.008634 21.1515 BFGS: 114 15:25:54 -82.618014 21.4321 BFGS: 115 15:25:54 -83.234634 21.3454 BFGS: 116 15:25:54 -83.860909 21.5591 BFGS: 117 15:25:54 -84.506217 21.4550 BFGS: 118 15:25:54 -85.173114 21.5762 BFGS: 119 15:25:54 -85.865454 21.4732 BFGS: 120 15:25:54 -86.582782 21.5010 BFGS: 121 15:25:54 -87.323562 21.3861 BFGS: 122 15:25:54 -88.089832 21.3430 BFGS: 123 15:25:54 -88.879631 21.2178 BFGS: 124 15:25:54 -89.689682 21.1192 BFGS: 125 15:25:54 -90.517168 20.9749 BFGS: 126 15:25:54 -91.360546 20.8338 BFGS: 127 15:25:55 -92.215678 20.6607 BFGS: 128 15:25:55 -93.092612 20.4676 BFGS: 129 15:25:55 -93.956027 20.2317 BFGS: 130 15:25:55 -94.802021 19.9762 BFGS: 131 15:25:55 -95.638136 19.6589 BFGS: 132 15:25:55 -96.469251 19.2985 BFGS: 133 15:25:55 -97.296973 18.8926 BFGS: 134 15:25:55 -98.122891 18.4580 BFGS: 135 15:25:55 -98.948874 18.0098 BFGS: 136 15:25:55 -99.774692 17.5576 BFGS: 137 15:25:55 -100.602693 17.1172 BFGS: 138 15:25:55 -101.433201 16.6885 BFGS: 139 15:25:55 -102.266746 16.3731 BFGS: 140 15:25:55 -103.104255 16.1343 BFGS: 141 15:25:55 -103.945603 15.8943 BFGS: 142 15:25:55 -104.793102 15.6598 BFGS: 143 15:25:55 -105.649128 15.4224 BFGS: 144 15:25:55 -106.515136 15.1797 BFGS: 145 15:25:55 -107.392562 14.9288 BFGS: 146 15:25:55 -108.282729 14.6689 BFGS: 147 15:25:55 -109.187168 14.3992 BFGS: 148 15:25:55 -110.107065 14.1203 BFGS: 149 15:25:55 -111.044086 13.8326 BFGS: 150 15:25:56 -112.000251 13.5367 BFGS: 151 15:25:56 -112.977064 13.2339 BFGS: 152 15:25:56 -113.976489 12.9244 BFGS: 153 15:25:56 -115.000093 12.6097 BFGS: 154 15:25:56 -116.049484 12.7405 BFGS: 155 15:25:56 -117.125970 13.0549 BFGS: 156 15:25:56 -118.230375 13.3436 BFGS: 157 15:25:56 -119.365234 13.5991 BFGS: 158 15:25:56 -120.530933 13.8231 BFGS: 159 15:25:56 -121.727901 14.0116 BFGS: 160 15:25:56 -122.956425 14.1597 BFGS: 161 15:25:56 -124.215983 14.2624 BFGS: 162 15:25:56 -125.506035 14.3107 BFGS: 163 15:25:56 -126.825845 14.2984 BFGS: 164 15:25:56 -128.174968 14.2168 BFGS: 165 15:25:56 -129.555189 14.0539 BFGS: 166 15:25:56 -130.971403 13.7957 BFGS: 167 15:25:56 -132.434614 13.4219 BFGS: 168 15:25:56 -133.876049 12.9235 BFGS: 169 15:25:56 -135.247875 12.3161 BFGS: 170 15:25:56 -136.556772 11.6055 BFGS: 171 15:25:56 -137.810209 10.8161 BFGS: 172 15:25:56 -139.017677 10.5118 BFGS: 173 15:25:56 -140.185972 10.4154 BFGS: 174 15:25:56 -141.320404 10.2983 BFGS: 175 15:25:56 -142.423676 10.1578 BFGS: 176 15:25:56 -143.495486 9.9861 BFGS: 177 15:25:56 -144.536273 9.7817 BFGS: 178 15:25:56 -145.545172 9.5414 BFGS: 179 15:25:56 -146.520931 9.2613 BFGS: 180 15:25:56 -147.462674 8.9435 BFGS: 181 15:25:56 -148.369811 8.5808 BFGS: 182 15:25:56 -149.242348 8.1781 BFGS: 183 15:25:56 -150.081484 7.7305 BFGS: 184 15:25:57 -150.888980 7.2394 BFGS: 185 15:25:57 -151.668207 6.7076 BFGS: 186 15:25:57 -152.423848 6.1388 BFGS: 187 15:25:57 -153.159160 5.5485 BFGS: 188 15:25:57 -153.859079 5.7573 BFGS: 189 15:25:57 -154.533973 6.0617 BFGS: 190 15:25:57 -155.197475 6.3309 BFGS: 191 15:25:57 -155.824211 6.5352 BFGS: 192 15:25:57 -156.407270 6.6837 BFGS: 193 15:25:57 -156.961686 6.7694 BFGS: 194 15:25:57 -157.497708 6.8005 BFGS: 195 15:25:57 -158.023274 6.7827 BFGS: 196 15:25:57 -158.543897 6.6943 BFGS: 197 15:25:57 -159.062594 6.5701 BFGS: 198 15:25:57 -159.585739 6.3467 BFGS: 199 15:25:57 -160.092859 6.0466 BFGS: 200 15:25:57 -160.555484 5.6843 BFGS: 201 15:25:57 -160.979484 5.3516 BFGS: 202 15:25:57 -161.375252 5.8266 BFGS: 203 15:25:57 -161.752828 6.2782 BFGS: 204 15:25:57 -162.120303 6.6908 BFGS: 205 15:25:57 -162.483928 7.0533 BFGS: 206 15:25:57 -162.846371 7.3548 BFGS: 207 15:25:57 -163.210989 7.5778 BFGS: 208 15:25:57 -163.581781 7.6943 BFGS: 209 15:25:57 -163.966049 7.6601 BFGS: 210 15:25:57 -164.376054 7.4087 BFGS: 211 15:25:57 -164.826594 6.8494 BFGS: 212 15:25:57 -165.298949 5.9198 BFGS: 213 15:25:57 -165.730793 4.7441 BFGS: 214 15:25:57 -166.115646 3.4540 BFGS: 215 15:25:57 -166.462277 3.1315 BFGS: 216 15:25:57 -166.771073 2.7535 BFGS: 217 15:25:57 -167.044616 2.2056 BFGS: 218 15:25:58 -167.281021 1.5256 BFGS: 219 15:25:58 -167.480560 1.8657 BFGS: 220 15:25:58 -167.645078 2.1487 BFGS: 221 15:25:58 -167.775681 2.0266 BFGS: 222 15:25:58 -167.871313 1.8481 BFGS: 223 15:25:58 -167.920898 1.6769 BFGS: 224 15:25:58 -167.952802 1.4349 BFGS: 225 15:25:58 -167.979796 1.1552 BFGS: 226 15:25:58 -168.001623 0.9173 BFGS: 227 15:25:58 -168.019173 0.7603 BFGS: 228 15:25:58 -168.029845 0.7251 BFGS: 229 15:25:58 -168.034758 0.8369 BFGS: 230 15:25:58 -168.037731 0.8395 BFGS: 231 15:25:58 -168.041175 0.7640 BFGS: 232 15:25:58 -168.044250 0.6489 BFGS: 233 15:25:58 -168.047129 0.5464 BFGS: 234 15:25:58 -168.050343 0.5781 BFGS: 235 15:25:58 -168.054199 0.6308 BFGS: 236 15:25:58 -168.058658 0.6383 BFGS: 237 15:25:58 -168.062533 0.5811 BFGS: 238 15:25:58 -168.066307 0.5230 BFGS: 239 15:25:58 -168.070562 0.4286 BFGS: 240 15:25:58 -168.075089 0.2448 BFGS: 241 15:25:58 -168.078735 0.2040 BFGS: 242 15:25:58 -168.081239 0.1664 BFGS: 243 15:25:58 -168.083398 0.1616 BFGS: 244 15:25:58 -168.085553 0.1601 BFGS: 245 15:25:58 -168.087055 0.1135 BFGS: 246 15:25:58 -168.087965 0.0927 BFGS: 247 15:25:58 -168.088504 0.0636 BFGS: 248 15:25:58 -168.088842 0.0376 BFGS: 249 15:25:58 -168.088973 0.0267 BFGS: 250 15:25:59 -168.089004 0.0120 BFGS: 251 15:25:59 -168.089010 0.0104 BFGS: 252 15:25:59 -168.089013 0.0086 BFGS: 253 15:25:59 -168.089014 0.0065 BFGS: 254 15:25:59 -168.089015 0.0046 BFGS: 255 15:25:59 -168.089016 0.0026 BFGS: 256 15:25:59 -168.089016 0.0017 BFGS: 257 15:25:59 -168.089016 0.0012 BFGS: 258 15:25:59 -168.089017 0.0006 BFGS: 259 15:25:59 -168.089017 0.0003 BFGS: 260 15:25:59 -168.089017 0.0001 BFGS: 261 15:25:59 -168.089017 0.0000 BFGS: 262 15:25:59 -168.089017 0.0000 BFGS: 263 15:25:59 -168.089017 0.0000 BFGS: 264 15:25:59 -168.089017 0.0000 BFGS: 265 15:25:59 -168.089017 0.0000 BFGS: 266 15:25:59 -168.089017 0.0000 BFGS: 267 15:25:59 -168.089017 0.0000 BFGS: 268 15:25:59 -168.089017 0.0000 BFGS: 269 15:25:59 -168.089017 0.0000 BFGS: 270 15:25:59 -168.089017 0.0000 BFGS: 271 15:25:59 -168.089017 0.0000 BFGS: 272 15:25:59 -168.089017 0.0000 BFGS: 273 15:25:59 -168.089017 0.0000 BFGS: 274 15:25:59 -168.089017 0.0000 Minimization converged after 274 steps. Maximum force component: 1.3700411179292606e-08 eV/Angstrom Maximum stress component: 5.756812181154774e-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 = [[3.33333330e-01 6.66666670e-01 1.96027324e-01] [3.33333330e-01 6.66666670e-01 5.26160453e-01] [3.33333330e-01 6.66666670e-01 8.56839145e-01] [9.99999997e-01 3.33333345e-09 4.41145289e-01] [9.99999997e-01 3.33333345e-09 7.79750274e-01] [9.99999997e-01 3.33333345e-09 1.08008091e-01] [6.66666663e-01 3.33333337e-01 1.50496469e-01] [6.66666663e-01 3.33333337e-01 4.86569554e-01] [3.33333330e-01 6.66666670e-01 3.36840531e-02] [3.33333330e-01 6.66666670e-01 3.65674959e-01] [3.33333330e-01 6.66666670e-01 6.91993941e-01] [9.99999997e-01 3.33333345e-09 2.69605452e-01] [9.99999997e-01 3.33333345e-09 6.06905242e-01] [9.99999997e-01 3.33333345e-09 9.40084329e-01] [6.66666663e-01 3.33333337e-01 9.79038088e-01] [6.66666663e-01 3.33333337e-01 3.18417331e-01]] cellpar = Cell([[3.397399057647105, 7.477707784746092e-17, 5.799413876061876e-16], [-1.6986995288235525, 2.9422338907156935, 7.856032491301037e-15], [3.5404824623206543e-15, 5.222513489206774e-14, 12.922556042931175]]) forces = [[-1.12725822e-24 -1.66280198e-23 -4.11442724e-09] [-1.62014220e-24 -2.39002646e-23 -5.91384263e-09] [-2.11514810e-24 -3.12002378e-23 -7.72016812e-09] [-1.39717444e-24 -2.06095142e-23 -5.09960584e-09] [ 2.55855440e-24 3.77408588e-23 9.33857546e-09] [ 9.10265615e-25 1.34271939e-23 3.32241680e-09] [ 3.75359684e-24 5.53687536e-23 1.37004112e-08] [ 3.51565092e-25 5.18767063e-24 1.28360960e-09] [ 6.50470305e-25 9.59499158e-24 2.37417896e-09] [-2.96491433e-25 -4.37350142e-24 -1.08217657e-09] [-3.00473931e-24 -4.43224666e-23 -1.09671245e-08] [-5.07016481e-25 -7.47892538e-24 -1.85058081e-09] [ 2.67998141e-24 3.95320107e-23 9.78177701e-09] [ 1.90028564e-24 2.80308333e-23 6.93593258e-09] [-1.84238414e-24 -2.71767368e-23 -6.72459545e-09] [-8.94306400e-25 -1.31926748e-23 -3.26437528e-09]] stress = [ 5.75681218e-10 5.75681218e-10 2.79792435e-11 -2.41533061e-24 -1.42907174e-25 9.37278027e-25] energy per atom = -10.505563534389966 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3749158e-02] [0.0000000e+00 0.0000000e+00 4.6874743e-01] [0.0000000e+00 0.0000000e+00 8.4375737e-01] [3.3333333e-01 6.6666667e-01 3.4374592e-01] [3.3333333e-01 6.6666667e-01 7.1867822e-01] [3.3333333e-01 6.6666667e-01 9.6882820e-01] [6.6666667e-01 3.3333333e-01 2.1875489e-01] [6.6666667e-01 3.3333333e-01 5.9375741e-01] [0.0000000e+00 0.0000000e+00 5.9784271e-05] [0.0000000e+00 0.0000000e+00 3.7501723e-01] [0.0000000e+00 0.0000000e+00 7.5003345e-01] [3.3333333e-01 6.6666667e-01 2.5004660e-01] [3.3333333e-01 6.6666667e-01 6.2505607e-01] [3.3333333e-01 6.6666667e-01 8.7504162e-01] [6.6666667e-01 3.3333333e-01 1.2507724e-01] [6.6666667e-01 3.3333333e-01 5.0004940e-01]] spacegroup = 156 cell = [[3.7957, 0, 0], [-1.89785, 3.2871726251446, 0], [0, 0, 24.8116]] ========================================= Step Time Energy fmax BFGS: 0 15:26:01 -46.583397 3.2188 BFGS: 1 15:26:01 -47.021720 3.1871 BFGS: 2 15:26:01 -47.492492 3.1473 BFGS: 3 15:26:01 -47.956433 3.1014 BFGS: 4 15:26:01 -48.412711 3.0494 BFGS: 5 15:26:01 -48.861351 3.0102 BFGS: 6 15:26:01 -49.303412 2.9472 BFGS: 7 15:26:01 -49.734979 2.8748 BFGS: 8 15:26:01 -50.154929 2.7946 BFGS: 9 15:26:01 -50.562090 2.7060 BFGS: 10 15:26:01 -50.955210 2.6087 BFGS: 11 15:26:01 -51.332955 2.5021 BFGS: 12 15:26:01 -51.693903 2.3857 BFGS: 13 15:26:01 -52.036578 2.2592 BFGS: 14 15:26:01 -52.359340 2.1214 BFGS: 15 15:26:01 -52.660494 1.9719 BFGS: 16 15:26:01 -52.938244 1.8101 BFGS: 17 15:26:01 -53.190847 1.6369 BFGS: 18 15:26:01 -53.416251 1.4486 BFGS: 19 15:26:01 -53.612236 1.2456 BFGS: 20 15:26:01 -53.776604 1.0274 BFGS: 21 15:26:01 -53.907060 0.7933 BFGS: 22 15:26:01 -54.001330 0.5433 BFGS: 23 15:26:01 -54.056951 0.2762 BFGS: 24 15:26:01 -54.072158 0.0360 BFGS: 25 15:26:01 -54.072270 0.0370 BFGS: 26 15:26:01 -54.072339 0.0435 BFGS: 27 15:26:02 -54.073009 0.0921 BFGS: 28 15:26:02 -54.075744 0.2433 BFGS: 29 15:26:02 -54.080213 0.4538 BFGS: 30 15:26:02 -54.088915 0.6675 BFGS: 31 15:26:02 -54.107170 0.8725 BFGS: 32 15:26:02 -54.135748 1.0459 BFGS: 33 15:26:02 -54.174997 1.2019 BFGS: 34 15:26:02 -54.225051 1.3456 BFGS: 35 15:26:02 -54.285959 1.4806 BFGS: 36 15:26:02 -54.357830 1.6108 BFGS: 37 15:26:02 -54.440818 1.7359 BFGS: 38 15:26:02 -54.534938 1.8580 BFGS: 39 15:26:02 -54.640478 1.9809 BFGS: 40 15:26:02 -54.757837 2.1011 BFGS: 41 15:26:02 -54.887170 2.2209 BFGS: 42 15:26:02 -55.028929 2.3413 BFGS: 43 15:26:02 -55.183646 2.4627 BFGS: 44 15:26:02 -55.351939 2.5856 BFGS: 45 15:26:02 -55.534523 2.7104 BFGS: 46 15:26:02 -55.732308 2.8406 BFGS: 47 15:26:02 -55.946181 2.9701 BFGS: 48 15:26:02 -56.176928 3.0990 BFGS: 49 15:26:02 -56.425540 3.2303 BFGS: 50 15:26:02 -56.692754 3.3603 BFGS: 51 15:26:02 -56.979204 3.4896 BFGS: 52 15:26:02 -57.285366 3.6198 BFGS: 53 15:26:02 -57.610499 3.7347 BFGS: 54 15:26:02 -57.952045 3.8358 BFGS: 55 15:26:03 -58.305890 3.9158 BFGS: 56 15:26:03 -58.665551 3.9665 BFGS: 57 15:26:03 -59.022072 3.9774 BFGS: 58 15:26:03 -59.367216 3.9440 BFGS: 59 15:26:03 -59.694199 3.8632 BFGS: 60 15:26:03 -60.000346 3.7385 BFGS: 61 15:26:03 -60.287945 3.5793 BFGS: 62 15:26:03 -60.562690 3.3906 BFGS: 63 15:26:03 -60.831739 3.1890 BFGS: 64 15:26:03 -61.100835 2.9673 BFGS: 65 15:26:03 -61.373347 3.1098 BFGS: 66 15:26:03 -61.650467 3.7354 BFGS: 67 15:26:03 -61.932430 4.3895 BFGS: 68 15:26:03 -62.218860 5.1247 BFGS: 69 15:26:03 -62.509251 5.9134 BFGS: 70 15:26:03 -62.803178 6.7195 BFGS: 71 15:26:03 -63.099286 7.5374 BFGS: 72 15:26:03 -63.397138 8.3572 BFGS: 73 15:26:03 -63.696502 9.1785 BFGS: 74 15:26:03 -63.997261 9.9962 BFGS: 75 15:26:03 -64.299501 10.8091 BFGS: 76 15:26:03 -64.603453 11.6121 BFGS: 77 15:26:03 -64.909521 12.4072 BFGS: 78 15:26:03 -65.218282 13.1848 BFGS: 79 15:26:03 -65.530586 13.9561 BFGS: 80 15:26:03 -65.846875 14.6934 BFGS: 81 15:26:03 -66.168204 15.4470 BFGS: 82 15:26:03 -66.495036 16.0968 BFGS: 83 15:26:03 -66.828870 16.9235 BFGS: 84 15:26:03 -67.167210 17.2700 BFGS: 85 15:26:03 -67.512397 18.3627 BFGS: 86 15:26:03 -67.861446 18.7127 BFGS: 87 15:26:03 -68.220643 19.4368 BFGS: 88 15:26:03 -68.590311 19.9623 BFGS: 89 15:26:03 -68.971227 20.5351 BFGS: 90 15:26:03 -69.363260 21.0681 BFGS: 91 15:26:03 -69.766788 21.5933 BFGS: 92 15:26:03 -70.181900 22.0952 BFGS: 93 15:26:03 -70.608381 22.5966 BFGS: 94 15:26:03 -71.045754 23.0674 BFGS: 95 15:26:03 -71.493933 23.5360 BFGS: 96 15:26:03 -71.953173 23.9931 BFGS: 97 15:26:03 -72.423297 24.4298 BFGS: 98 15:26:03 -72.905001 24.8705 BFGS: 99 15:26:03 -73.397442 25.2573 BFGS: 100 15:26:03 -73.902356 25.6943 BFGS: 101 15:26:03 -74.416462 25.9875 BFGS: 102 15:26:03 -74.945953 26.4642 BFGS: 103 15:26:03 -75.478849 26.6158 BFGS: 104 15:26:04 -76.027712 27.0651 BFGS: 105 15:26:04 -76.584366 27.2109 BFGS: 106 15:26:04 -77.157245 27.4984 BFGS: 107 15:26:04 -77.742333 27.6276 BFGS: 108 15:26:04 -78.342205 27.7904 BFGS: 109 15:26:04 -78.955812 27.8580 BFGS: 110 15:26:04 -79.581533 27.9288 BFGS: 111 15:26:04 -80.219299 27.9210 BFGS: 112 15:26:04 -80.869474 27.9322 BFGS: 113 15:26:04 -81.530996 27.8616 BFGS: 114 15:26:04 -82.202963 27.8221 BFGS: 115 15:26:04 -82.883137 27.7226 BFGS: 116 15:26:04 -83.572755 27.6754 BFGS: 117 15:26:04 -84.270712 27.5734 BFGS: 118 15:26:04 -84.977632 27.5436 BFGS: 119 15:26:04 -85.688583 27.4869 BFGS: 120 15:26:04 -86.403423 27.4799 BFGS: 121 15:26:04 -87.131537 27.4669 BFGS: 122 15:26:04 -87.865519 27.5144 BFGS: 123 15:26:04 -88.607259 27.5104 BFGS: 124 15:26:04 -89.360924 27.5903 BFGS: 125 15:26:04 -90.129698 27.5730 BFGS: 126 15:26:04 -90.916521 27.6608 BFGS: 127 15:26:04 -91.722545 27.6109 BFGS: 128 15:26:04 -92.549555 27.6930 BFGS: 129 15:26:04 -93.396479 27.5996 BFGS: 130 15:26:04 -94.263581 27.6785 BFGS: 131 15:26:04 -95.149149 27.5338 BFGS: 132 15:26:04 -96.053343 27.6170 BFGS: 133 15:26:04 -96.973300 27.4064 BFGS: 134 15:26:04 -97.909029 27.5236 BFGS: 135 15:26:04 -98.855390 27.2019 BFGS: 136 15:26:04 -99.812301 27.5410 BFGS: 137 15:26:04 -100.747230 29.2837 BFGS: 138 15:26:04 -101.727497 29.7157 BFGS: 139 15:26:04 -102.759708 27.3060 BFGS: 140 15:26:04 -103.780606 27.5082 BFGS: 141 15:26:04 -104.802306 27.5781 BFGS: 142 15:26:04 -105.828975 27.5695 BFGS: 143 15:26:04 -106.865535 27.5435 BFGS: 144 15:26:05 -107.917770 27.5059 BFGS: 145 15:26:05 -108.991149 27.4554 BFGS: 146 15:26:05 -110.091449 27.4013 BFGS: 147 15:26:05 -111.223414 27.3412 BFGS: 148 15:26:05 -112.389699 27.2850 BFGS: 149 15:26:05 -113.593244 27.2281 BFGS: 150 15:26:05 -114.835815 27.1687 BFGS: 151 15:26:05 -116.116004 27.1175 BFGS: 152 15:26:05 -117.433849 27.0648 BFGS: 153 15:26:05 -118.783657 27.0128 BFGS: 154 15:26:05 -120.163781 26.9636 BFGS: 155 15:26:05 -121.572316 26.9033 BFGS: 156 15:26:05 -123.006095 26.8282 BFGS: 157 15:26:05 -124.462774 26.7239 BFGS: 158 15:26:05 -125.938314 26.5903 BFGS: 159 15:26:05 -127.428033 26.4030 BFGS: 160 15:26:05 -128.924570 26.1753 BFGS: 161 15:26:05 -130.420015 25.8728 BFGS: 162 15:26:05 -131.859162 25.5101 BFGS: 163 15:26:05 -133.233977 25.5660 BFGS: 164 15:26:05 -134.543719 25.5963 BFGS: 165 15:26:05 -135.776306 25.5774 BFGS: 166 15:26:05 -136.930175 25.4806 BFGS: 167 15:26:05 -138.013247 25.3109 BFGS: 168 15:26:05 -139.033776 25.0448 BFGS: 169 15:26:05 -140.002139 24.6846 BFGS: 170 15:26:05 -140.927317 24.2247 BFGS: 171 15:26:05 -141.816635 23.6787 BFGS: 172 15:26:05 -142.675827 23.0497 BFGS: 173 15:26:05 -143.509791 22.3571 BFGS: 174 15:26:05 -144.322134 21.6016 BFGS: 175 15:26:05 -145.116015 20.7857 BFGS: 176 15:26:05 -145.893479 19.9176 BFGS: 177 15:26:05 -146.655409 19.0069 BFGS: 178 15:26:05 -147.401621 18.0601 BFGS: 179 15:26:05 -148.130981 17.0800 BFGS: 180 15:26:05 -148.841420 16.0919 BFGS: 181 15:26:05 -149.530653 15.0901 BFGS: 182 15:26:05 -150.195920 14.0973 BFGS: 183 15:26:06 -150.834884 13.1150 BFGS: 184 15:26:06 -151.445854 12.1568 BFGS: 185 15:26:06 -152.028101 11.2268 BFGS: 186 15:26:06 -152.581244 10.3454 BFGS: 187 15:26:06 -153.106578 9.5576 BFGS: 188 15:26:06 -153.606480 9.0146 BFGS: 189 15:26:06 -154.084720 8.4567 BFGS: 190 15:26:06 -154.545826 7.8778 BFGS: 191 15:26:06 -154.996358 7.2650 BFGS: 192 15:26:06 -155.438806 6.6038 BFGS: 193 15:26:06 -155.832133 5.9479 BFGS: 194 15:26:06 -156.192627 5.2727 BFGS: 195 15:26:06 -156.536831 4.5495 BFGS: 196 15:26:06 -156.882417 3.7400 BFGS: 197 15:26:06 -157.254722 2.7882 BFGS: 198 15:26:06 -157.578678 2.2074 BFGS: 199 15:26:06 -157.891831 2.0691 BFGS: 200 15:26:06 -158.201737 2.1802 BFGS: 201 15:26:06 -158.510953 2.2705 BFGS: 202 15:26:06 -158.822112 2.4207 BFGS: 203 15:26:06 -159.136977 2.5474 BFGS: 204 15:26:06 -159.456047 2.6581 BFGS: 205 15:26:06 -159.779019 2.7563 BFGS: 206 15:26:06 -160.105881 2.8463 BFGS: 207 15:26:06 -160.435730 2.9256 BFGS: 208 15:26:06 -160.767750 2.9963 BFGS: 209 15:26:06 -161.101075 3.0538 BFGS: 210 15:26:06 -161.434980 3.0994 BFGS: 211 15:26:06 -161.761704 3.1306 BFGS: 212 15:26:06 -162.076795 3.1460 BFGS: 213 15:26:06 -162.380205 3.1455 BFGS: 214 15:26:06 -162.672183 3.1277 BFGS: 215 15:26:06 -162.953235 3.0929 BFGS: 216 15:26:06 -163.223132 3.1413 BFGS: 217 15:26:06 -163.482233 3.2171 BFGS: 218 15:26:06 -163.730819 3.2675 BFGS: 219 15:26:07 -163.969491 3.2946 BFGS: 220 15:26:07 -164.199060 3.2909 BFGS: 221 15:26:07 -164.420347 3.2615 BFGS: 222 15:26:07 -164.634741 3.1958 BFGS: 223 15:26:07 -164.844074 3.2857 BFGS: 224 15:26:07 -165.050629 3.3449 BFGS: 225 15:26:07 -165.258569 3.3552 BFGS: 226 15:26:07 -165.474416 3.2842 BFGS: 227 15:26:07 -165.708569 3.0491 BFGS: 228 15:26:07 -165.914869 2.5615 BFGS: 229 15:26:07 -166.084759 1.7614 BFGS: 230 15:26:07 -166.206059 1.9702 BFGS: 231 15:26:07 -166.300601 2.3041 BFGS: 232 15:26:07 -166.362085 2.2872 BFGS: 233 15:26:07 -166.445325 2.2036 BFGS: 234 15:26:07 -166.513548 2.5074 BFGS: 235 15:26:07 -166.564689 2.6709 BFGS: 236 15:26:07 -166.609929 2.6891 BFGS: 237 15:26:07 -166.652946 2.5065 BFGS: 238 15:26:07 -166.710688 2.0755 BFGS: 239 15:26:07 -166.778675 1.5246 BFGS: 240 15:26:07 -166.840347 1.1931 BFGS: 241 15:26:07 -166.891373 1.0478 BFGS: 242 15:26:07 -166.921801 1.0281 BFGS: 243 15:26:07 -166.936406 0.8473 BFGS: 244 15:26:07 -166.945784 0.6490 BFGS: 245 15:26:07 -166.952690 0.6171 BFGS: 246 15:26:07 -166.958043 0.5131 BFGS: 247 15:26:07 -166.961616 0.3868 BFGS: 248 15:26:07 -166.964126 0.2841 BFGS: 249 15:26:07 -166.966575 0.2376 BFGS: 250 15:26:07 -166.969014 0.1761 BFGS: 251 15:26:07 -166.970413 0.0989 BFGS: 252 15:26:08 -166.970836 0.1027 BFGS: 253 15:26:08 -166.970999 0.0896 BFGS: 254 15:26:08 -166.971179 0.0635 BFGS: 255 15:26:08 -166.971355 0.0440 BFGS: 256 15:26:08 -166.971445 0.0233 BFGS: 257 15:26:08 -166.971464 0.0066 BFGS: 258 15:26:08 -166.971466 0.0038 BFGS: 259 15:26:08 -166.971467 0.0033 BFGS: 260 15:26:08 -166.971468 0.0027 BFGS: 261 15:26:08 -166.971468 0.0019 BFGS: 262 15:26:08 -166.971468 0.0017 BFGS: 263 15:26:08 -166.971468 0.0017 BFGS: 264 15:26:08 -166.971468 0.0016 BFGS: 265 15:26:08 -166.971468 0.0016 BFGS: 266 15:26:08 -166.971468 0.0015 BFGS: 267 15:26:08 -166.971468 0.0014 BFGS: 268 15:26:08 -166.971468 0.0011 BFGS: 269 15:26:08 -166.971468 0.0009 BFGS: 270 15:26:08 -166.971468 0.0007 BFGS: 271 15:26:08 -166.971468 0.0004 BFGS: 272 15:26:08 -166.971468 0.0001 BFGS: 273 15:26:08 -166.971468 0.0000 BFGS: 274 15:26:08 -166.971468 0.0000 BFGS: 275 15:26:08 -166.971468 0.0000 BFGS: 276 15:26:08 -166.971468 0.0000 BFGS: 277 15:26:08 -166.971468 0.0000 BFGS: 278 15:26:08 -166.971468 0.0000 BFGS: 279 15:26:08 -166.971468 0.0000 BFGS: 280 15:26:08 -166.971468 0.0000 BFGS: 281 15:26:08 -166.971468 0.0000 BFGS: 282 15:26:08 -166.971468 0.0000 BFGS: 283 15:26:08 -166.971468 0.0000 BFGS: 284 15:26:09 -166.971468 0.0000 BFGS: 285 15:26:09 -166.971468 0.0000 Minimization converged after 285 steps. Maximum force component: 1.1151726942137386e-08 eV/Angstrom Maximum stress component: 1.485817059581227e-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 = [[0.00000000e+00 0.00000000e+00 1.35514579e-01] [0.00000000e+00 0.00000000e+00 4.70818432e-01] [0.00000000e+00 0.00000000e+00 8.00232655e-01] [3.33333333e-01 6.66666667e-01 4.14781339e-01] [3.33333333e-01 6.66666667e-01 7.48029472e-01] [3.33333333e-01 6.66666667e-01 8.73172254e-02] [6.66666667e-01 3.33333333e-01 1.78086600e-01] [6.66666667e-01 3.33333333e-01 7.15925801e-01] [9.60119158e-31 2.13712998e-30 9.68942965e-01] [0.00000000e+00 0.00000000e+00 3.06838546e-01] [0.00000000e+00 0.00000000e+00 6.38917303e-01] [3.33333333e-01 6.66666667e-01 2.48810564e-01] [3.33333333e-01 6.66666667e-01 5.82528506e-01] [3.33333333e-01 6.66666667e-01 9.09624358e-01] [6.66666667e-01 3.33333333e-01 1.43251134e-02] [6.66666667e-01 3.33333333e-01 5.29706533e-01]] cellpar = Cell([[3.409799576211181, 4.6244231269387714e-17, -9.05326039382554e-16], [-1.7048997881055905, 2.9529730548123023, -7.722092887422608e-15], [-4.5493994326443535e-15, -4.970169894680688e-14, 12.890127682826355]]) forces = [[ 1.54697681e-24 1.68993586e-23 -4.38287173e-09] [ 3.93581093e-24 4.29988305e-23 -1.11517269e-08] [-3.59120007e-25 -3.92350413e-24 1.01756017e-09] [ 3.33085415e-24 3.63892621e-23 -9.43754931e-09] [ 2.81153275e-25 3.07156926e-24 -7.96610997e-10] [-8.44279042e-25 -9.22469738e-24 2.39239802e-09] [-5.43292216e-26 -5.93540897e-25 1.53934737e-10] [-1.02861783e-24 -1.12375390e-23 2.91445395e-09] [-7.61754870e-25 -8.32192078e-24 2.15829205e-09] [-2.11512637e-24 -2.31074886e-23 5.99292348e-09] [ 2.22651547e-25 2.43252254e-24 -6.30874333e-10] [-2.58641627e-24 -2.82563193e-23 7.32827190e-09] [-2.81077119e-24 -3.07073726e-23 7.96395217e-09] [ 1.60734945e-24 1.75600805e-23 -4.55420407e-09] [ 2.86769503e-25 3.13292594e-24 -8.12523843e-10] [-6.51010723e-25 -7.11222205e-24 1.84455365e-09]] stress = [-1.48581706e-10 -1.48581706e-10 6.38070669e-11 -3.39543468e-25 -1.33739342e-25 2.15191575e-25] energy per atom = -10.43571677529432 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1