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 11:27:26 -46.490448 3.266992 BFGS: 1 11:27:26 -46.933082 3.232618 BFGS: 2 11:27:26 -47.402179 3.191145 BFGS: 3 11:27:26 -47.865156 3.144508 BFGS: 4 11:27:26 -48.321109 3.092342 BFGS: 5 11:27:26 -48.769468 3.034243 BFGS: 6 11:27:26 -49.212785 2.982994 BFGS: 7 11:27:26 -49.645677 2.916299 BFGS: 8 11:27:26 -50.067284 2.838350 BFGS: 9 11:27:26 -50.476541 2.752428 BFGS: 10 11:27:26 -50.872221 2.658057 BFGS: 11 11:27:26 -51.253019 2.554735 BFGS: 12 11:27:27 -51.617550 2.441932 BFGS: 13 11:27:27 -51.964391 2.319927 BFGS: 14 11:27:27 -52.291978 2.186493 BFGS: 15 11:27:27 -52.598649 2.041847 BFGS: 16 11:27:27 -52.882677 1.885361 BFGS: 17 11:27:27 -53.142375 1.719576 BFGS: 18 11:27:27 -53.376084 1.537965 BFGS: 19 11:27:27 -53.581403 1.342311 BFGS: 20 11:27:28 -53.756274 1.132198 BFGS: 21 11:27:28 -53.898551 0.907155 BFGS: 22 11:27:28 -54.006104 0.667197 BFGS: 23 11:27:28 -54.076774 0.411697 BFGS: 24 11:27:28 -54.108610 0.142496 BFGS: 25 11:27:28 -54.110490 0.057366 BFGS: 26 11:27:29 -54.110596 0.060349 BFGS: 27 11:27:29 -54.110989 0.300490 BFGS: 28 11:27:29 -54.125705 0.258935 BFGS: 29 11:27:29 -54.139885 0.232488 BFGS: 30 11:27:29 -54.154192 0.242121 BFGS: 31 11:27:29 -54.168996 0.354312 BFGS: 32 11:27:30 -54.184815 0.466871 BFGS: 33 11:27:30 -54.202013 0.579528 BFGS: 34 11:27:30 -54.221081 0.692499 BFGS: 35 11:27:30 -54.242616 0.804807 BFGS: 36 11:27:30 -54.267255 0.916006 BFGS: 37 11:27:30 -54.295701 1.025569 BFGS: 38 11:27:30 -54.328693 1.133004 BFGS: 39 11:27:30 -54.367031 1.236889 BFGS: 40 11:27:30 -54.411661 1.339090 BFGS: 41 11:27:30 -54.463135 1.437468 BFGS: 42 11:27:30 -54.522322 1.531232 BFGS: 43 11:27:30 -54.590058 1.622292 BFGS: 44 11:27:30 -54.666979 1.708654 BFGS: 45 11:27:30 -54.753906 1.790490 BFGS: 46 11:27:30 -54.851660 1.867499 BFGS: 47 11:27:30 -54.961131 1.938924 BFGS: 48 11:27:30 -55.083304 2.005115 BFGS: 49 11:27:30 -55.219174 2.065912 BFGS: 50 11:27:31 -55.369752 2.120510 BFGS: 51 11:27:31 -55.536302 2.168944 BFGS: 52 11:27:31 -55.720239 2.210555 BFGS: 53 11:27:31 -55.923253 2.244730 BFGS: 54 11:27:31 -56.147328 2.269810 BFGS: 55 11:27:31 -56.394892 2.287205 BFGS: 56 11:27:31 -56.668607 2.294230 BFGS: 57 11:27:31 -56.971805 2.299666 BFGS: 58 11:27:31 -57.308051 2.499070 BFGS: 59 11:27:31 -57.681205 2.702814 BFGS: 60 11:27:31 -58.094043 2.898591 BFGS: 61 11:27:32 -58.547266 3.076905 BFGS: 62 11:27:32 -59.036842 3.230045 BFGS: 63 11:27:32 -59.552139 3.315488 BFGS: 64 11:27:32 -60.102824 3.327993 BFGS: 65 11:27:33 -60.575894 3.255462 BFGS: 66 11:27:33 -60.975122 3.108170 BFGS: 67 11:27:33 -61.312907 2.955407 BFGS: 68 11:27:33 -61.618141 2.834447 BFGS: 69 11:27:33 -61.906521 2.731765 BFGS: 70 11:27:33 -62.187068 2.650269 BFGS: 71 11:27:33 -62.463351 2.576977 BFGS: 72 11:27:33 -62.738220 2.625152 BFGS: 73 11:27:33 -63.013523 2.913370 BFGS: 74 11:27:33 -63.290598 3.200382 BFGS: 75 11:27:33 -63.570544 3.490392 BFGS: 76 11:27:33 -63.854435 3.783811 BFGS: 77 11:27:33 -64.143221 4.097504 BFGS: 78 11:27:33 -64.437250 4.405892 BFGS: 79 11:27:33 -64.737672 4.733777 BFGS: 80 11:27:34 -65.045243 5.070636 BFGS: 81 11:27:34 -65.360775 5.422413 BFGS: 82 11:27:34 -65.684654 5.789300 BFGS: 83 11:27:34 -66.017270 6.167325 BFGS: 84 11:27:34 -66.359558 6.560627 BFGS: 85 11:27:34 -66.712428 6.967047 BFGS: 86 11:27:34 -67.076591 7.388758 BFGS: 87 11:27:34 -67.452840 7.823136 BFGS: 88 11:27:34 -67.841969 8.270871 BFGS: 89 11:27:34 -68.244738 8.728936 BFGS: 90 11:27:34 -68.662702 9.199187 BFGS: 91 11:27:34 -69.096708 9.674428 BFGS: 92 11:27:34 -69.546187 10.148611 BFGS: 93 11:27:34 -70.012013 10.625311 BFGS: 94 11:27:34 -70.494809 11.088527 BFGS: 95 11:27:35 -70.995773 11.551598 BFGS: 96 11:27:35 -71.516371 12.351310 BFGS: 97 11:27:35 -72.058461 13.291079 BFGS: 98 11:27:35 -72.610214 14.231104 BFGS: 99 11:27:35 -73.179336 15.070216 BFGS: 100 11:27:35 -73.746465 15.930760 BFGS: 101 11:27:35 -74.346695 16.588982 BFGS: 102 11:27:35 -74.930692 17.400208 BFGS: 103 11:27:35 -75.566550 17.815855 BFGS: 104 11:27:35 -76.173193 18.537919 BFGS: 105 11:27:35 -76.829685 18.820994 BFGS: 106 11:27:35 -77.472660 19.376046 BFGS: 107 11:27:35 -78.138211 19.716626 BFGS: 108 11:27:35 -78.799072 20.198473 BFGS: 109 11:27:35 -79.476664 20.409144 BFGS: 110 11:27:35 -80.133386 20.790551 BFGS: 111 11:27:35 -80.772152 20.864724 BFGS: 112 11:27:35 -81.394577 21.185809 BFGS: 113 11:27:35 -82.008634 21.151544 BFGS: 114 11:27:35 -82.618014 21.432121 BFGS: 115 11:27:36 -83.234634 21.345446 BFGS: 116 11:27:36 -83.860909 21.559064 BFGS: 117 11:27:36 -84.506217 21.455037 BFGS: 118 11:27:36 -85.173114 21.576208 BFGS: 119 11:27:36 -85.865454 21.473219 BFGS: 120 11:27:36 -86.582782 21.500969 BFGS: 121 11:27:36 -87.323562 21.386144 BFGS: 122 11:27:36 -88.089832 21.343039 BFGS: 123 11:27:36 -88.879631 21.217783 BFGS: 124 11:27:36 -89.689682 21.119191 BFGS: 125 11:27:36 -90.517168 20.974884 BFGS: 126 11:27:36 -91.360546 20.833779 BFGS: 127 11:27:36 -92.215678 20.660713 BFGS: 128 11:27:36 -93.092612 20.467599 BFGS: 129 11:27:36 -93.956027 20.231663 BFGS: 130 11:27:36 -94.802021 19.976158 BFGS: 131 11:27:36 -95.638136 19.658938 BFGS: 132 11:27:36 -96.469251 19.298452 BFGS: 133 11:27:36 -97.296973 18.892592 BFGS: 134 11:27:37 -98.122891 18.457953 BFGS: 135 11:27:37 -98.948874 18.009839 BFGS: 136 11:27:37 -99.774692 17.557627 BFGS: 137 11:27:37 -100.602693 17.117216 BFGS: 138 11:27:37 -101.433201 16.688469 BFGS: 139 11:27:37 -102.266746 16.373061 BFGS: 140 11:27:37 -103.104255 16.134307 BFGS: 141 11:27:37 -103.945603 15.894263 BFGS: 142 11:27:37 -104.793102 15.659839 BFGS: 143 11:27:37 -105.649128 15.422360 BFGS: 144 11:27:37 -106.515136 15.179712 BFGS: 145 11:27:37 -107.392562 14.928806 BFGS: 146 11:27:37 -108.282729 14.668890 BFGS: 147 11:27:37 -109.187168 14.399223 BFGS: 148 11:27:38 -110.107065 14.120286 BFGS: 149 11:27:38 -111.044086 13.832555 BFGS: 150 11:27:38 -112.000251 13.536744 BFGS: 151 11:27:38 -112.977064 13.233853 BFGS: 152 11:27:38 -113.976489 12.924417 BFGS: 153 11:27:38 -115.000093 12.609670 BFGS: 154 11:27:38 -116.049484 12.740465 BFGS: 155 11:27:38 -117.125970 13.054870 BFGS: 156 11:27:38 -118.230375 13.343569 BFGS: 157 11:27:38 -119.365234 13.599118 BFGS: 158 11:27:38 -120.530933 13.823105 BFGS: 159 11:27:38 -121.727901 14.011625 BFGS: 160 11:27:38 -122.956425 14.159720 BFGS: 161 11:27:38 -124.215983 14.262422 BFGS: 162 11:27:39 -125.506035 14.310739 BFGS: 163 11:27:39 -126.825845 14.298352 BFGS: 164 11:27:39 -128.174968 14.216751 BFGS: 165 11:27:39 -129.555189 14.053883 BFGS: 166 11:27:39 -130.971403 13.795736 BFGS: 167 11:27:39 -132.434614 13.421942 BFGS: 168 11:27:39 -133.876049 12.923505 BFGS: 169 11:27:39 -135.247875 12.316130 BFGS: 170 11:27:39 -136.556772 11.605464 BFGS: 171 11:27:39 -137.810209 10.816070 BFGS: 172 11:27:39 -139.017677 10.511841 BFGS: 173 11:27:39 -140.185972 10.415436 BFGS: 174 11:27:39 -141.320404 10.298290 BFGS: 175 11:27:39 -142.423676 10.157793 BFGS: 176 11:27:39 -143.495486 9.986069 BFGS: 177 11:27:40 -144.536273 9.781705 BFGS: 178 11:27:40 -145.545172 9.541409 BFGS: 179 11:27:40 -146.520931 9.261313 BFGS: 180 11:27:40 -147.462674 8.943511 BFGS: 181 11:27:40 -148.369811 8.580800 BFGS: 182 11:27:40 -149.242348 8.178085 BFGS: 183 11:27:40 -150.081484 7.730452 BFGS: 184 11:27:40 -150.888980 7.239417 BFGS: 185 11:27:40 -151.668207 6.707567 BFGS: 186 11:27:40 -152.423848 6.138768 BFGS: 187 11:27:40 -153.159160 5.548520 BFGS: 188 11:27:40 -153.859079 5.757282 BFGS: 189 11:27:40 -154.533973 6.061742 BFGS: 190 11:27:40 -155.197475 6.330919 BFGS: 191 11:27:40 -155.824211 6.535170 BFGS: 192 11:27:40 -156.407270 6.683701 BFGS: 193 11:27:41 -156.961686 6.769386 BFGS: 194 11:27:41 -157.497708 6.800545 BFGS: 195 11:27:41 -158.023274 6.782728 BFGS: 196 11:27:41 -158.543897 6.694310 BFGS: 197 11:27:41 -159.062594 6.570083 BFGS: 198 11:27:41 -159.585739 6.346681 BFGS: 199 11:27:41 -160.092859 6.046635 BFGS: 200 11:27:41 -160.555484 5.684332 BFGS: 201 11:27:41 -160.979484 5.351631 BFGS: 202 11:27:41 -161.375252 5.826650 BFGS: 203 11:27:41 -161.752828 6.278226 BFGS: 204 11:27:41 -162.120303 6.690777 BFGS: 205 11:27:42 -162.483928 7.053326 BFGS: 206 11:27:42 -162.846371 7.354835 BFGS: 207 11:27:42 -163.210989 7.577786 BFGS: 208 11:27:42 -163.581781 7.694279 BFGS: 209 11:27:42 -163.966049 7.660054 BFGS: 210 11:27:42 -164.376054 7.408743 BFGS: 211 11:27:42 -164.826594 6.849435 BFGS: 212 11:27:42 -165.298949 5.919803 BFGS: 213 11:27:42 -165.730793 4.744060 BFGS: 214 11:27:42 -166.115646 3.454004 BFGS: 215 11:27:43 -166.462277 3.131486 BFGS: 216 11:27:43 -166.771073 2.753482 BFGS: 217 11:27:43 -167.044616 2.205606 BFGS: 218 11:27:43 -167.281021 1.525599 BFGS: 219 11:27:43 -167.480560 1.865709 BFGS: 220 11:27:43 -167.645078 2.148680 BFGS: 221 11:27:43 -167.775681 2.026556 BFGS: 222 11:27:43 -167.871313 1.848149 BFGS: 223 11:27:43 -167.920898 1.676946 BFGS: 224 11:27:43 -167.952802 1.434934 BFGS: 225 11:27:44 -167.979796 1.155171 BFGS: 226 11:27:44 -168.001623 0.917325 BFGS: 227 11:27:44 -168.019173 0.760267 BFGS: 228 11:27:44 -168.029845 0.725121 BFGS: 229 11:27:44 -168.034758 0.836935 BFGS: 230 11:27:44 -168.037731 0.839513 BFGS: 231 11:27:44 -168.041175 0.763955 BFGS: 232 11:27:44 -168.044250 0.648920 BFGS: 233 11:27:44 -168.047129 0.546426 BFGS: 234 11:27:44 -168.050343 0.578111 BFGS: 235 11:27:44 -168.054199 0.630827 BFGS: 236 11:27:44 -168.058658 0.638326 BFGS: 237 11:27:44 -168.062533 0.581148 BFGS: 238 11:27:45 -168.066307 0.522961 BFGS: 239 11:27:45 -168.070562 0.428601 BFGS: 240 11:27:45 -168.075089 0.244785 BFGS: 241 11:27:45 -168.078735 0.203991 BFGS: 242 11:27:45 -168.081239 0.166374 BFGS: 243 11:27:45 -168.083398 0.161573 BFGS: 244 11:27:45 -168.085553 0.160127 BFGS: 245 11:27:45 -168.087055 0.113501 BFGS: 246 11:27:45 -168.087965 0.092742 BFGS: 247 11:27:45 -168.088504 0.063572 BFGS: 248 11:27:45 -168.088842 0.037624 BFGS: 249 11:27:45 -168.088973 0.026670 BFGS: 250 11:27:45 -168.089004 0.011961 BFGS: 251 11:27:45 -168.089010 0.010355 BFGS: 252 11:27:46 -168.089013 0.008563 BFGS: 253 11:27:46 -168.089014 0.006532 BFGS: 254 11:27:46 -168.089015 0.004566 BFGS: 255 11:27:46 -168.089016 0.002583 BFGS: 256 11:27:46 -168.089016 0.001730 BFGS: 257 11:27:46 -168.089016 0.001241 BFGS: 258 11:27:46 -168.089017 0.000574 BFGS: 259 11:27:46 -168.089017 0.000262 BFGS: 260 11:27:46 -168.089017 0.000100 BFGS: 261 11:27:46 -168.089017 0.000025 BFGS: 262 11:27:46 -168.089017 0.000010 BFGS: 263 11:27:46 -168.089017 0.000005 BFGS: 264 11:27:47 -168.089017 0.000002 BFGS: 265 11:27:47 -168.089017 0.000001 BFGS: 266 11:27:47 -168.089017 0.000000 BFGS: 267 11:27:47 -168.089017 0.000000 BFGS: 268 11:27:47 -168.089017 0.000000 BFGS: 269 11:27:47 -168.089017 0.000000 BFGS: 270 11:27:47 -168.089017 0.000000 BFGS: 271 11:27:47 -168.089017 0.000000 BFGS: 272 11:27:47 -168.089017 0.000000 BFGS: 273 11:27:47 -168.089017 0.000000 BFGS: 274 11:27:47 -168.089017 0.000000 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 11:27:49 -46.583397 3.218783 BFGS: 1 11:27:49 -47.021720 3.187126 BFGS: 2 11:27:49 -47.492492 3.147260 BFGS: 3 11:27:49 -47.956433 3.101449 BFGS: 4 11:27:49 -48.412711 3.049368 BFGS: 5 11:27:49 -48.861351 3.010242 BFGS: 6 11:27:49 -49.303412 2.947199 BFGS: 7 11:27:49 -49.734979 2.874822 BFGS: 8 11:27:49 -50.154929 2.794571 BFGS: 9 11:27:49 -50.562090 2.706015 BFGS: 10 11:27:49 -50.955210 2.608685 BFGS: 11 11:27:49 -51.332955 2.502078 BFGS: 12 11:27:50 -51.693903 2.385650 BFGS: 13 11:27:50 -52.036578 2.259244 BFGS: 14 11:27:50 -52.359340 2.121421 BFGS: 15 11:27:50 -52.660494 1.971948 BFGS: 16 11:27:50 -52.938244 1.810149 BFGS: 17 11:27:50 -53.190847 1.636924 BFGS: 18 11:27:50 -53.416251 1.448598 BFGS: 19 11:27:50 -53.612236 1.245641 BFGS: 20 11:27:50 -53.776604 1.027432 BFGS: 21 11:27:50 -53.907060 0.793344 BFGS: 22 11:27:50 -54.001330 0.543344 BFGS: 23 11:27:50 -54.056951 0.276184 BFGS: 24 11:27:50 -54.072158 0.036004 BFGS: 25 11:27:51 -54.072270 0.037029 BFGS: 26 11:27:51 -54.072339 0.043543 BFGS: 27 11:27:51 -54.073009 0.092055 BFGS: 28 11:27:51 -54.075744 0.243348 BFGS: 29 11:27:51 -54.080213 0.453829 BFGS: 30 11:27:51 -54.088915 0.667514 BFGS: 31 11:27:51 -54.107170 0.872514 BFGS: 32 11:27:51 -54.135748 1.045914 BFGS: 33 11:27:51 -54.174997 1.201947 BFGS: 34 11:27:51 -54.225051 1.345610 BFGS: 35 11:27:51 -54.285959 1.480637 BFGS: 36 11:27:51 -54.357830 1.610838 BFGS: 37 11:27:51 -54.440818 1.735880 BFGS: 38 11:27:51 -54.534938 1.857984 BFGS: 39 11:27:51 -54.640478 1.980884 BFGS: 40 11:27:51 -54.757837 2.101064 BFGS: 41 11:27:51 -54.887170 2.220897 BFGS: 42 11:27:51 -55.028929 2.341269 BFGS: 43 11:27:52 -55.183646 2.462717 BFGS: 44 11:27:52 -55.351939 2.585619 BFGS: 45 11:27:52 -55.534523 2.710414 BFGS: 46 11:27:52 -55.732308 2.840554 BFGS: 47 11:27:52 -55.946181 2.970104 BFGS: 48 11:27:52 -56.176928 3.099023 BFGS: 49 11:27:52 -56.425540 3.230337 BFGS: 50 11:27:52 -56.692754 3.360258 BFGS: 51 11:27:52 -56.979204 3.489645 BFGS: 52 11:27:53 -57.285366 3.619827 BFGS: 53 11:27:53 -57.610499 3.734664 BFGS: 54 11:27:53 -57.952045 3.835766 BFGS: 55 11:27:53 -58.305890 3.915789 BFGS: 56 11:27:53 -58.665551 3.966498 BFGS: 57 11:27:53 -59.022072 3.977447 BFGS: 58 11:27:53 -59.367216 3.943976 BFGS: 59 11:27:53 -59.694199 3.863212 BFGS: 60 11:27:53 -60.000346 3.738519 BFGS: 61 11:27:53 -60.287945 3.579266 BFGS: 62 11:27:53 -60.562690 3.390604 BFGS: 63 11:27:53 -60.831739 3.188994 BFGS: 64 11:27:54 -61.100835 2.967264 BFGS: 65 11:27:54 -61.373347 3.109776 BFGS: 66 11:27:54 -61.650467 3.735356 BFGS: 67 11:27:54 -61.932430 4.389543 BFGS: 68 11:27:54 -62.218860 5.124668 BFGS: 69 11:27:54 -62.509251 5.913413 BFGS: 70 11:27:54 -62.803178 6.719468 BFGS: 71 11:27:54 -63.099286 7.537429 BFGS: 72 11:27:54 -63.397138 8.357193 BFGS: 73 11:27:54 -63.696502 9.178458 BFGS: 74 11:27:55 -63.997261 9.996218 BFGS: 75 11:27:55 -64.299501 10.809091 BFGS: 76 11:27:55 -64.603453 11.612130 BFGS: 77 11:27:55 -64.909521 12.407236 BFGS: 78 11:27:55 -65.218282 13.184818 BFGS: 79 11:27:55 -65.530586 13.956120 BFGS: 80 11:27:55 -65.846875 14.693369 BFGS: 81 11:27:55 -66.168204 15.446980 BFGS: 82 11:27:55 -66.495036 16.096757 BFGS: 83 11:27:55 -66.828870 16.923493 BFGS: 84 11:27:56 -67.167210 17.269961 BFGS: 85 11:27:56 -67.512397 18.362731 BFGS: 86 11:27:56 -67.861446 18.712713 BFGS: 87 11:27:56 -68.220643 19.436822 BFGS: 88 11:27:56 -68.590311 19.962279 BFGS: 89 11:27:56 -68.971227 20.535072 BFGS: 90 11:27:56 -69.363260 21.068098 BFGS: 91 11:27:56 -69.766788 21.593285 BFGS: 92 11:27:56 -70.181900 22.095238 BFGS: 93 11:27:57 -70.608381 22.596634 BFGS: 94 11:27:57 -71.045754 23.067433 BFGS: 95 11:27:57 -71.493933 23.536016 BFGS: 96 11:27:57 -71.953173 23.993127 BFGS: 97 11:27:57 -72.423297 24.429762 BFGS: 98 11:27:57 -72.905001 24.870450 BFGS: 99 11:27:57 -73.397442 25.257286 BFGS: 100 11:27:57 -73.902356 25.694284 BFGS: 101 11:27:57 -74.416462 25.987465 BFGS: 102 11:27:57 -74.945953 26.464200 BFGS: 103 11:27:57 -75.478849 26.615814 BFGS: 104 11:27:57 -76.027712 27.065122 BFGS: 105 11:27:57 -76.584366 27.210915 BFGS: 106 11:27:58 -77.157245 27.498417 BFGS: 107 11:27:58 -77.742333 27.627593 BFGS: 108 11:27:58 -78.342205 27.790350 BFGS: 109 11:27:58 -78.955812 27.857977 BFGS: 110 11:27:58 -79.581533 27.928766 BFGS: 111 11:27:58 -80.219299 27.921033 BFGS: 112 11:27:58 -80.869474 27.932212 BFGS: 113 11:27:59 -81.530996 27.861619 BFGS: 114 11:27:59 -82.202963 27.822149 BFGS: 115 11:27:59 -82.883137 27.722561 BFGS: 116 11:27:59 -83.572755 27.675395 BFGS: 117 11:27:59 -84.270712 27.573356 BFGS: 118 11:27:59 -84.977632 27.543608 BFGS: 119 11:27:59 -85.688583 27.486929 BFGS: 120 11:28:00 -86.403423 27.479926 BFGS: 121 11:28:00 -87.131537 27.466945 BFGS: 122 11:28:00 -87.865519 27.514384 BFGS: 123 11:28:00 -88.607259 27.510429 BFGS: 124 11:28:01 -89.360924 27.590257 BFGS: 125 11:28:01 -90.129698 27.573048 BFGS: 126 11:28:01 -90.916521 27.660758 BFGS: 127 11:28:01 -91.722545 27.610857 BFGS: 128 11:28:01 -92.549555 27.693020 BFGS: 129 11:28:01 -93.396479 27.599646 BFGS: 130 11:28:01 -94.263581 27.678516 BFGS: 131 11:28:01 -95.149149 27.533771 BFGS: 132 11:28:01 -96.053343 27.617024 BFGS: 133 11:28:01 -96.973300 27.406449 BFGS: 134 11:28:01 -97.909029 27.523551 BFGS: 135 11:28:01 -98.855390 27.201904 BFGS: 136 11:28:01 -99.812301 27.541016 BFGS: 137 11:28:01 -100.747230 29.283665 BFGS: 138 11:28:01 -101.727497 29.715657 BFGS: 139 11:28:01 -102.759708 27.305985 BFGS: 140 11:28:01 -103.780606 27.508167 BFGS: 141 11:28:01 -104.802306 27.578058 BFGS: 142 11:28:01 -105.828975 27.569485 BFGS: 143 11:28:01 -106.865535 27.543490 BFGS: 144 11:28:01 -107.917770 27.505859 BFGS: 145 11:28:01 -108.991149 27.455363 BFGS: 146 11:28:01 -110.091449 27.401255 BFGS: 147 11:28:01 -111.223414 27.341208 BFGS: 148 11:28:01 -112.389699 27.285042 BFGS: 149 11:28:01 -113.593244 27.228117 BFGS: 150 11:28:01 -114.835815 27.168713 BFGS: 151 11:28:01 -116.116004 27.117539 BFGS: 152 11:28:01 -117.433849 27.064764 BFGS: 153 11:28:01 -118.783657 27.012843 BFGS: 154 11:28:02 -120.163781 26.963641 BFGS: 155 11:28:02 -121.572316 26.903337 BFGS: 156 11:28:02 -123.006095 26.828166 BFGS: 157 11:28:02 -124.462774 26.723913 BFGS: 158 11:28:02 -125.938314 26.590298 BFGS: 159 11:28:02 -127.428033 26.403005 BFGS: 160 11:28:02 -128.924570 26.175329 BFGS: 161 11:28:02 -130.420015 25.872804 BFGS: 162 11:28:02 -131.859162 25.510136 BFGS: 163 11:28:02 -133.233977 25.566017 BFGS: 164 11:28:02 -134.543719 25.596290 BFGS: 165 11:28:02 -135.776306 25.577394 BFGS: 166 11:28:02 -136.930175 25.480559 BFGS: 167 11:28:02 -138.013247 25.310896 BFGS: 168 11:28:02 -139.033776 25.044757 BFGS: 169 11:28:02 -140.002139 24.684557 BFGS: 170 11:28:03 -140.927317 24.224657 BFGS: 171 11:28:03 -141.816635 23.678707 BFGS: 172 11:28:03 -142.675827 23.049667 BFGS: 173 11:28:03 -143.509791 22.357104 BFGS: 174 11:28:03 -144.322134 21.601641 BFGS: 175 11:28:04 -145.116015 20.785652 BFGS: 176 11:28:04 -145.893479 19.917577 BFGS: 177 11:28:04 -146.655409 19.006919 BFGS: 178 11:28:04 -147.401621 18.060138 BFGS: 179 11:28:04 -148.130981 17.080039 BFGS: 180 11:28:04 -148.841420 16.091887 BFGS: 181 11:28:04 -149.530653 15.090061 BFGS: 182 11:28:05 -150.195920 14.097283 BFGS: 183 11:28:05 -150.834884 13.115027 BFGS: 184 11:28:05 -151.445854 12.156784 BFGS: 185 11:28:05 -152.028101 11.226811 BFGS: 186 11:28:05 -152.581244 10.345447 BFGS: 187 11:28:05 -153.106578 9.557622 BFGS: 188 11:28:06 -153.606480 9.014580 BFGS: 189 11:28:06 -154.084720 8.456675 BFGS: 190 11:28:06 -154.545826 7.877753 BFGS: 191 11:28:06 -154.996358 7.265048 BFGS: 192 11:28:06 -155.438806 6.603818 BFGS: 193 11:28:06 -155.832133 5.947891 BFGS: 194 11:28:06 -156.192627 5.272695 BFGS: 195 11:28:07 -156.536831 4.549460 BFGS: 196 11:28:07 -156.882417 3.740005 BFGS: 197 11:28:07 -157.254722 2.788210 BFGS: 198 11:28:07 -157.578678 2.207359 BFGS: 199 11:28:07 -157.891831 2.069076 BFGS: 200 11:28:07 -158.201737 2.180246 BFGS: 201 11:28:07 -158.510953 2.270474 BFGS: 202 11:28:07 -158.822112 2.420672 BFGS: 203 11:28:07 -159.136977 2.547416 BFGS: 204 11:28:07 -159.456047 2.658095 BFGS: 205 11:28:08 -159.779019 2.756341 BFGS: 206 11:28:08 -160.105881 2.846305 BFGS: 207 11:28:08 -160.435730 2.925564 BFGS: 208 11:28:08 -160.767750 2.996317 BFGS: 209 11:28:08 -161.101075 3.053795 BFGS: 210 11:28:08 -161.434980 3.099428 BFGS: 211 11:28:08 -161.761704 3.130603 BFGS: 212 11:28:09 -162.076795 3.145955 BFGS: 213 11:28:09 -162.380205 3.145484 BFGS: 214 11:28:09 -162.672183 3.127742 BFGS: 215 11:28:09 -162.953235 3.092870 BFGS: 216 11:28:09 -163.223132 3.141294 BFGS: 217 11:28:09 -163.482233 3.217053 BFGS: 218 11:28:09 -163.730819 3.267468 BFGS: 219 11:28:10 -163.969491 3.294571 BFGS: 220 11:28:10 -164.199060 3.290900 BFGS: 221 11:28:10 -164.420347 3.261522 BFGS: 222 11:28:10 -164.634741 3.195832 BFGS: 223 11:28:10 -164.844074 3.285689 BFGS: 224 11:28:10 -165.050629 3.344871 BFGS: 225 11:28:10 -165.258569 3.355200 BFGS: 226 11:28:11 -165.474416 3.284194 BFGS: 227 11:28:11 -165.708569 3.049066 BFGS: 228 11:28:11 -165.914869 2.561462 BFGS: 229 11:28:11 -166.084759 1.761369 BFGS: 230 11:28:11 -166.206059 1.970167 BFGS: 231 11:28:11 -166.300601 2.304084 BFGS: 232 11:28:11 -166.362085 2.287177 BFGS: 233 11:28:11 -166.445325 2.203552 BFGS: 234 11:28:11 -166.513548 2.507449 BFGS: 235 11:28:11 -166.564689 2.670855 BFGS: 236 11:28:12 -166.609929 2.689111 BFGS: 237 11:28:12 -166.652946 2.506464 BFGS: 238 11:28:12 -166.710688 2.075484 BFGS: 239 11:28:12 -166.778675 1.524550 BFGS: 240 11:28:12 -166.840347 1.193104 BFGS: 241 11:28:12 -166.891373 1.047812 BFGS: 242 11:28:13 -166.921801 1.028149 BFGS: 243 11:28:13 -166.936406 0.847340 BFGS: 244 11:28:13 -166.945784 0.648991 BFGS: 245 11:28:13 -166.952690 0.617125 BFGS: 246 11:28:13 -166.958043 0.513149 BFGS: 247 11:28:13 -166.961616 0.386756 BFGS: 248 11:28:13 -166.964126 0.284053 BFGS: 249 11:28:14 -166.966575 0.237566 BFGS: 250 11:28:14 -166.969014 0.176085 BFGS: 251 11:28:14 -166.970413 0.098888 BFGS: 252 11:28:14 -166.970836 0.102694 BFGS: 253 11:28:15 -166.970999 0.089588 BFGS: 254 11:28:15 -166.971179 0.063467 BFGS: 255 11:28:15 -166.971355 0.044036 BFGS: 256 11:28:15 -166.971445 0.023330 BFGS: 257 11:28:15 -166.971464 0.006559 BFGS: 258 11:28:15 -166.971466 0.003840 BFGS: 259 11:28:15 -166.971467 0.003309 BFGS: 260 11:28:16 -166.971468 0.002718 BFGS: 261 11:28:16 -166.971468 0.001929 BFGS: 262 11:28:16 -166.971468 0.001745 BFGS: 263 11:28:16 -166.971468 0.001716 BFGS: 264 11:28:16 -166.971468 0.001590 BFGS: 265 11:28:16 -166.971468 0.001581 BFGS: 266 11:28:16 -166.971468 0.001532 BFGS: 267 11:28:17 -166.971468 0.001400 BFGS: 268 11:28:17 -166.971468 0.001130 BFGS: 269 11:28:17 -166.971468 0.000917 BFGS: 270 11:28:17 -166.971468 0.000668 BFGS: 271 11:28:17 -166.971468 0.000352 BFGS: 272 11:28:17 -166.971468 0.000128 BFGS: 273 11:28:17 -166.971468 0.000043 BFGS: 274 11:28:17 -166.971468 0.000016 BFGS: 275 11:28:18 -166.971468 0.000005 BFGS: 276 11:28:18 -166.971468 0.000003 BFGS: 277 11:28:18 -166.971468 0.000002 BFGS: 278 11:28:18 -166.971468 0.000001 BFGS: 279 11:28:18 -166.971468 0.000000 BFGS: 280 11:28:18 -166.971468 0.000000 BFGS: 281 11:28:18 -166.971468 0.000000 BFGS: 282 11:28:19 -166.971468 0.000000 BFGS: 283 11:28:19 -166.971468 0.000000 BFGS: 284 11:28:19 -166.971468 0.000000 BFGS: 285 11:28:19 -166.971468 0.000000 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