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 12:42:37 -46.490448 3.266992 BFGS: 1 12:42:38 -46.933082 3.232618 BFGS: 2 12:42:38 -47.402179 3.191145 BFGS: 3 12:42:38 -47.865156 3.144508 BFGS: 4 12:42:38 -48.321109 3.092342 BFGS: 5 12:42:38 -48.769468 3.034243 BFGS: 6 12:42:38 -49.212785 2.982994 BFGS: 7 12:42:38 -49.645677 2.916299 BFGS: 8 12:42:38 -50.067284 2.838350 BFGS: 9 12:42:38 -50.476541 2.752428 BFGS: 10 12:42:38 -50.872221 2.658057 BFGS: 11 12:42:38 -51.253019 2.554735 BFGS: 12 12:42:38 -51.617550 2.441932 BFGS: 13 12:42:38 -51.964391 2.319927 BFGS: 14 12:42:39 -52.291978 2.186493 BFGS: 15 12:42:39 -52.598649 2.041847 BFGS: 16 12:42:39 -52.882677 1.885361 BFGS: 17 12:42:39 -53.142375 1.719576 BFGS: 18 12:42:39 -53.376084 1.537965 BFGS: 19 12:42:39 -53.581403 1.342311 BFGS: 20 12:42:39 -53.756274 1.132198 BFGS: 21 12:42:39 -53.898551 0.907155 BFGS: 22 12:42:40 -54.006104 0.667197 BFGS: 23 12:42:40 -54.076774 0.411697 BFGS: 24 12:42:40 -54.108610 0.142496 BFGS: 25 12:42:40 -54.110490 0.057366 BFGS: 26 12:42:40 -54.110596 0.060349 BFGS: 27 12:42:40 -54.110989 0.300490 BFGS: 28 12:42:40 -54.125705 0.258935 BFGS: 29 12:42:40 -54.139885 0.232488 BFGS: 30 12:42:40 -54.154192 0.242121 BFGS: 31 12:42:40 -54.168996 0.354312 BFGS: 32 12:42:40 -54.184815 0.466871 BFGS: 33 12:42:40 -54.202013 0.579528 BFGS: 34 12:42:41 -54.221081 0.692499 BFGS: 35 12:42:41 -54.242616 0.804807 BFGS: 36 12:42:41 -54.267255 0.916006 BFGS: 37 12:42:41 -54.295701 1.025569 BFGS: 38 12:42:41 -54.328693 1.133004 BFGS: 39 12:42:41 -54.367031 1.236889 BFGS: 40 12:42:41 -54.411661 1.339090 BFGS: 41 12:42:41 -54.463135 1.437468 BFGS: 42 12:42:41 -54.522322 1.531232 BFGS: 43 12:42:41 -54.590058 1.622292 BFGS: 44 12:42:41 -54.666979 1.708654 BFGS: 45 12:42:41 -54.753906 1.790490 BFGS: 46 12:42:41 -54.851660 1.867499 BFGS: 47 12:42:41 -54.961131 1.938924 BFGS: 48 12:42:41 -55.083304 2.005115 BFGS: 49 12:42:41 -55.219174 2.065912 BFGS: 50 12:42:41 -55.369752 2.120510 BFGS: 51 12:42:41 -55.536302 2.168944 BFGS: 52 12:42:41 -55.720239 2.210555 BFGS: 53 12:42:41 -55.923253 2.244730 BFGS: 54 12:42:41 -56.147328 2.269810 BFGS: 55 12:42:41 -56.394892 2.287205 BFGS: 56 12:42:41 -56.668607 2.294230 BFGS: 57 12:42:41 -56.971805 2.299666 BFGS: 58 12:42:41 -57.308051 2.499070 BFGS: 59 12:42:41 -57.681205 2.702814 BFGS: 60 12:42:41 -58.094043 2.898591 BFGS: 61 12:42:42 -58.547266 3.076905 BFGS: 62 12:42:42 -59.036842 3.230045 BFGS: 63 12:42:42 -59.552139 3.315488 BFGS: 64 12:42:42 -60.102824 3.327993 BFGS: 65 12:42:42 -60.575894 3.255462 BFGS: 66 12:42:42 -60.975122 3.108170 BFGS: 67 12:42:42 -61.312907 2.955407 BFGS: 68 12:42:42 -61.618141 2.834447 BFGS: 69 12:42:42 -61.906521 2.731765 BFGS: 70 12:42:42 -62.187068 2.650269 BFGS: 71 12:42:42 -62.463351 2.576977 BFGS: 72 12:42:42 -62.738220 2.625152 BFGS: 73 12:42:42 -63.013523 2.913370 BFGS: 74 12:42:42 -63.290598 3.200382 BFGS: 75 12:42:42 -63.570544 3.490392 BFGS: 76 12:42:42 -63.854435 3.783811 BFGS: 77 12:42:42 -64.143221 4.097504 BFGS: 78 12:42:42 -64.437250 4.405892 BFGS: 79 12:42:42 -64.737672 4.733777 BFGS: 80 12:42:42 -65.045243 5.070636 BFGS: 81 12:42:42 -65.360775 5.422413 BFGS: 82 12:42:42 -65.684654 5.789300 BFGS: 83 12:42:42 -66.017270 6.167325 BFGS: 84 12:42:42 -66.359558 6.560627 BFGS: 85 12:42:42 -66.712428 6.967047 BFGS: 86 12:42:42 -67.076591 7.388758 BFGS: 87 12:42:43 -67.452840 7.823137 BFGS: 88 12:42:43 -67.841969 8.270871 BFGS: 89 12:42:43 -68.244738 8.728936 BFGS: 90 12:42:43 -68.662702 9.199188 BFGS: 91 12:42:43 -69.096708 9.674428 BFGS: 92 12:42:43 -69.546188 10.148611 BFGS: 93 12:42:43 -70.012013 10.625311 BFGS: 94 12:42:43 -70.494809 11.088527 BFGS: 95 12:42:43 -70.995774 11.551598 BFGS: 96 12:42:43 -71.516371 12.351310 BFGS: 97 12:42:43 -72.058461 13.291079 BFGS: 98 12:42:43 -72.610215 14.231104 BFGS: 99 12:42:43 -73.179336 15.070216 BFGS: 100 12:42:43 -73.746465 15.930760 BFGS: 101 12:42:43 -74.346695 16.588982 BFGS: 102 12:42:43 -74.930692 17.400207 BFGS: 103 12:42:43 -75.566550 17.815855 BFGS: 104 12:42:43 -76.173193 18.537919 BFGS: 105 12:42:43 -76.829685 18.820994 BFGS: 106 12:42:43 -77.472660 19.376046 BFGS: 107 12:42:43 -78.138211 19.716626 BFGS: 108 12:42:43 -78.799072 20.198473 BFGS: 109 12:42:43 -79.476664 20.409144 BFGS: 110 12:42:43 -80.133387 20.790550 BFGS: 111 12:42:43 -80.772152 20.864724 BFGS: 112 12:42:43 -81.394577 21.185808 BFGS: 113 12:42:43 -82.008634 21.151543 BFGS: 114 12:42:44 -82.618014 21.432121 BFGS: 115 12:42:44 -83.234634 21.345445 BFGS: 116 12:42:44 -83.860909 21.559064 BFGS: 117 12:42:44 -84.506217 21.455037 BFGS: 118 12:42:44 -85.173114 21.576208 BFGS: 119 12:42:44 -85.865455 21.473219 BFGS: 120 12:42:44 -86.582782 21.500968 BFGS: 121 12:42:44 -87.323562 21.386143 BFGS: 122 12:42:44 -88.089832 21.343038 BFGS: 123 12:42:44 -88.879631 21.217783 BFGS: 124 12:42:44 -89.689682 21.119191 BFGS: 125 12:42:44 -90.517168 20.974884 BFGS: 126 12:42:44 -91.360546 20.833779 BFGS: 127 12:42:44 -92.215678 20.660713 BFGS: 128 12:42:44 -93.092612 20.467599 BFGS: 129 12:42:44 -93.956027 20.231663 BFGS: 130 12:42:45 -94.802021 19.976158 BFGS: 131 12:42:45 -95.638136 19.658937 BFGS: 132 12:42:45 -96.469251 19.298452 BFGS: 133 12:42:45 -97.296973 18.892592 BFGS: 134 12:42:45 -98.122891 18.457953 BFGS: 135 12:42:45 -98.948874 18.009839 BFGS: 136 12:42:45 -99.774692 17.557626 BFGS: 137 12:42:45 -100.602693 17.117215 BFGS: 138 12:42:45 -101.433201 16.688468 BFGS: 139 12:42:45 -102.266746 16.373061 BFGS: 140 12:42:45 -103.104255 16.134306 BFGS: 141 12:42:45 -103.945603 15.894263 BFGS: 142 12:42:45 -104.793102 15.659838 BFGS: 143 12:42:45 -105.649128 15.422360 BFGS: 144 12:42:45 -106.515136 15.179712 BFGS: 145 12:42:45 -107.392562 14.928806 BFGS: 146 12:42:45 -108.282729 14.668890 BFGS: 147 12:42:45 -109.187168 14.399223 BFGS: 148 12:42:45 -110.107065 14.120285 BFGS: 149 12:42:45 -111.044086 13.832554 BFGS: 150 12:42:45 -112.000251 13.536744 BFGS: 151 12:42:45 -112.977064 13.233853 BFGS: 152 12:42:45 -113.976489 12.924417 BFGS: 153 12:42:45 -115.000093 12.609670 BFGS: 154 12:42:45 -116.049484 12.740464 BFGS: 155 12:42:45 -117.125970 13.054869 BFGS: 156 12:42:45 -118.230375 13.343569 BFGS: 157 12:42:45 -119.365234 13.599118 BFGS: 158 12:42:45 -120.530933 13.823105 BFGS: 159 12:42:45 -121.727901 14.011625 BFGS: 160 12:42:45 -122.956425 14.159720 BFGS: 161 12:42:45 -124.215983 14.262422 BFGS: 162 12:42:45 -125.506035 14.310739 BFGS: 163 12:42:46 -126.825845 14.298352 BFGS: 164 12:42:46 -128.174968 14.216751 BFGS: 165 12:42:46 -129.555189 14.053883 BFGS: 166 12:42:46 -130.971403 13.795736 BFGS: 167 12:42:46 -132.434614 13.421942 BFGS: 168 12:42:46 -133.876049 12.923505 BFGS: 169 12:42:46 -135.247875 12.316130 BFGS: 170 12:42:46 -136.556772 11.605464 BFGS: 171 12:42:46 -137.810209 10.816070 BFGS: 172 12:42:46 -139.017677 10.511841 BFGS: 173 12:42:46 -140.185972 10.415436 BFGS: 174 12:42:46 -141.320404 10.298290 BFGS: 175 12:42:46 -142.423676 10.157793 BFGS: 176 12:42:46 -143.495486 9.986069 BFGS: 177 12:42:46 -144.536273 9.781705 BFGS: 178 12:42:46 -145.545172 9.541409 BFGS: 179 12:42:46 -146.520931 9.261313 BFGS: 180 12:42:46 -147.462674 8.943511 BFGS: 181 12:42:46 -148.369812 8.580800 BFGS: 182 12:42:46 -149.242348 8.178085 BFGS: 183 12:42:46 -150.081484 7.730452 BFGS: 184 12:42:46 -150.888980 7.239417 BFGS: 185 12:42:46 -151.668208 6.707567 BFGS: 186 12:42:46 -152.423848 6.138768 BFGS: 187 12:42:46 -153.159160 5.548520 BFGS: 188 12:42:46 -153.859079 5.757282 BFGS: 189 12:42:46 -154.533973 6.061742 BFGS: 190 12:42:47 -155.197475 6.330919 BFGS: 191 12:42:47 -155.824211 6.535170 BFGS: 192 12:42:47 -156.407270 6.683701 BFGS: 193 12:42:47 -156.961686 6.769386 BFGS: 194 12:42:47 -157.497708 6.800545 BFGS: 195 12:42:47 -158.023275 6.782728 BFGS: 196 12:42:47 -158.543897 6.694310 BFGS: 197 12:42:47 -159.062594 6.570083 BFGS: 198 12:42:47 -159.585739 6.346681 BFGS: 199 12:42:47 -160.092859 6.046635 BFGS: 200 12:42:47 -160.555484 5.684332 BFGS: 201 12:42:47 -160.979485 5.351630 BFGS: 202 12:42:47 -161.375252 5.826650 BFGS: 203 12:42:47 -161.752828 6.278226 BFGS: 204 12:42:47 -162.120303 6.690777 BFGS: 205 12:42:47 -162.483928 7.053326 BFGS: 206 12:42:47 -162.846371 7.354835 BFGS: 207 12:42:47 -163.210990 7.577786 BFGS: 208 12:42:48 -163.581781 7.694279 BFGS: 209 12:42:48 -163.966049 7.660054 BFGS: 210 12:42:48 -164.376054 7.408743 BFGS: 211 12:42:48 -164.826594 6.849435 BFGS: 212 12:42:48 -165.298949 5.919802 BFGS: 213 12:42:48 -165.730793 4.744060 BFGS: 214 12:42:48 -166.115647 3.454004 BFGS: 215 12:42:48 -166.462277 3.131486 BFGS: 216 12:42:48 -166.771073 2.753481 BFGS: 217 12:42:48 -167.044617 2.205605 BFGS: 218 12:42:48 -167.281021 1.525599 BFGS: 219 12:42:48 -167.480560 1.865709 BFGS: 220 12:42:48 -167.645078 2.148680 BFGS: 221 12:42:49 -167.775681 2.026556 BFGS: 222 12:42:49 -167.871313 1.848149 BFGS: 223 12:42:49 -167.920898 1.676946 BFGS: 224 12:42:49 -167.952802 1.434934 BFGS: 225 12:42:49 -167.979796 1.155171 BFGS: 226 12:42:49 -168.001623 0.917325 BFGS: 227 12:42:49 -168.019173 0.760267 BFGS: 228 12:42:49 -168.029845 0.725121 BFGS: 229 12:42:49 -168.034758 0.836935 BFGS: 230 12:42:49 -168.037731 0.839513 BFGS: 231 12:42:49 -168.041175 0.763955 BFGS: 232 12:42:49 -168.044250 0.648920 BFGS: 233 12:42:49 -168.047129 0.546426 BFGS: 234 12:42:49 -168.050343 0.578111 BFGS: 235 12:42:50 -168.054199 0.630827 BFGS: 236 12:42:50 -168.058658 0.638326 BFGS: 237 12:42:50 -168.062533 0.581148 BFGS: 238 12:42:50 -168.066307 0.522962 BFGS: 239 12:42:50 -168.070562 0.428601 BFGS: 240 12:42:50 -168.075089 0.244785 BFGS: 241 12:42:50 -168.078735 0.203991 BFGS: 242 12:42:50 -168.081239 0.166374 BFGS: 243 12:42:50 -168.083398 0.161573 BFGS: 244 12:42:50 -168.085553 0.160127 BFGS: 245 12:42:50 -168.087055 0.113501 BFGS: 246 12:42:50 -168.087965 0.092742 BFGS: 247 12:42:50 -168.088504 0.063572 BFGS: 248 12:42:50 -168.088842 0.037624 BFGS: 249 12:42:50 -168.088973 0.026670 BFGS: 250 12:42:50 -168.089004 0.011961 BFGS: 251 12:42:50 -168.089010 0.010355 BFGS: 252 12:42:50 -168.089013 0.008563 BFGS: 253 12:42:50 -168.089014 0.006532 BFGS: 254 12:42:50 -168.089015 0.004566 BFGS: 255 12:42:50 -168.089016 0.002583 BFGS: 256 12:42:50 -168.089016 0.001730 BFGS: 257 12:42:50 -168.089016 0.001241 BFGS: 258 12:42:50 -168.089017 0.000574 BFGS: 259 12:42:50 -168.089017 0.000262 BFGS: 260 12:42:50 -168.089017 0.000100 BFGS: 261 12:42:50 -168.089017 0.000025 BFGS: 262 12:42:50 -168.089017 0.000010 BFGS: 263 12:42:51 -168.089017 0.000005 BFGS: 264 12:42:51 -168.089017 0.000002 BFGS: 265 12:42:51 -168.089017 0.000001 BFGS: 266 12:42:51 -168.089017 0.000000 BFGS: 267 12:42:51 -168.089017 0.000000 BFGS: 268 12:42:51 -168.089017 0.000000 BFGS: 269 12:42:51 -168.089017 0.000000 BFGS: 270 12:42:51 -168.089017 0.000000 BFGS: 271 12:42:51 -168.089017 0.000000 BFGS: 272 12:42:51 -168.089017 0.000000 BFGS: 273 12:42:51 -168.089017 0.000000 BFGS: 274 12:42:51 -168.089017 0.000000 Minimization converged after 274 steps. Maximum force component: 1.3700299004618761e-08 eV/Angstrom Maximum stress component: 5.75670992130031e-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([[3.3973990576470934, 3.0867819529049923e-17, -6.439676047561924e-16], [-1.6986995288235467, 2.942233890715702, -8.218170797037568e-15], [-3.846475814109608e-15, -5.480738113468113e-14, 12.922556042931177]]) forces = [[ 1.22469369e-24 1.74503252e-23 -4.11446051e-09] [ 1.76022929e-24 2.50810255e-23 -5.91363700e-09] [ 2.29790960e-24 3.27425010e-23 -7.72006682e-09] [ 1.51797495e-24 2.16292096e-23 -5.09976335e-09] [-2.77969640e-24 -3.96071841e-23 9.33863370e-09] [-9.89016151e-25 -1.40922204e-23 3.32268218e-09] [-4.07797743e-24 -5.81059588e-23 1.37002990e-08] [-3.82039222e-25 -5.44357232e-24 1.28349260e-09] [-7.06671516e-25 -1.00691690e-23 2.37412185e-09] [ 3.22078508e-25 4.58920852e-24 -1.08204959e-09] [ 3.26444226e-24 4.65140362e-23 -1.09671418e-08] [ 5.50868074e-25 7.84916842e-24 -1.85068720e-09] [-2.91160527e-24 -4.14866157e-23 9.78176854e-09] [-2.06444272e-24 -2.94156792e-23 6.93566734e-09] [ 2.00159813e-24 2.85202240e-23 -6.72453573e-09] [ 9.71641358e-25 1.38446518e-23 -3.26431012e-09]] stress = [ 5.75670992e-10 5.75670992e-10 2.79802307e-11 2.53633708e-24 1.53142769e-25 -1.89458147e-25] energy per atom = -10.505563534389958 =============================================== ==== 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 12:42:55 -46.583397 3.218783 BFGS: 1 12:42:55 -47.021720 3.187126 BFGS: 2 12:42:55 -47.492492 3.147260 BFGS: 3 12:42:55 -47.956433 3.101449 BFGS: 4 12:42:55 -48.412711 3.049368 BFGS: 5 12:42:55 -48.861351 3.010242 BFGS: 6 12:42:55 -49.303412 2.947199 BFGS: 7 12:42:55 -49.734979 2.874822 BFGS: 8 12:42:55 -50.154929 2.794571 BFGS: 9 12:42:55 -50.562090 2.706015 BFGS: 10 12:42:55 -50.955210 2.608685 BFGS: 11 12:42:55 -51.332955 2.502078 BFGS: 12 12:42:55 -51.693903 2.385650 BFGS: 13 12:42:55 -52.036578 2.259244 BFGS: 14 12:42:55 -52.359340 2.121421 BFGS: 15 12:42:55 -52.660494 1.971948 BFGS: 16 12:42:55 -52.938244 1.810149 BFGS: 17 12:42:55 -53.190847 1.636924 BFGS: 18 12:42:55 -53.416251 1.448598 BFGS: 19 12:42:55 -53.612236 1.245641 BFGS: 20 12:42:55 -53.776604 1.027432 BFGS: 21 12:42:55 -53.907060 0.793344 BFGS: 22 12:42:55 -54.001330 0.543344 BFGS: 23 12:42:55 -54.056951 0.276184 BFGS: 24 12:42:56 -54.072158 0.036004 BFGS: 25 12:42:56 -54.072270 0.037029 BFGS: 26 12:42:56 -54.072339 0.043543 BFGS: 27 12:42:56 -54.073009 0.092055 BFGS: 28 12:42:56 -54.075744 0.243348 BFGS: 29 12:42:56 -54.080213 0.453829 BFGS: 30 12:42:56 -54.088915 0.667514 BFGS: 31 12:42:56 -54.107170 0.872514 BFGS: 32 12:42:56 -54.135748 1.045914 BFGS: 33 12:42:56 -54.174997 1.201947 BFGS: 34 12:42:56 -54.225051 1.345610 BFGS: 35 12:42:56 -54.285959 1.480637 BFGS: 36 12:42:56 -54.357830 1.610838 BFGS: 37 12:42:57 -54.440818 1.735880 BFGS: 38 12:42:57 -54.534938 1.857984 BFGS: 39 12:42:57 -54.640478 1.980884 BFGS: 40 12:42:57 -54.757837 2.101064 BFGS: 41 12:42:57 -54.887170 2.220897 BFGS: 42 12:42:57 -55.028929 2.341269 BFGS: 43 12:42:58 -55.183646 2.462717 BFGS: 44 12:42:58 -55.351939 2.585619 BFGS: 45 12:42:58 -55.534523 2.710414 BFGS: 46 12:42:58 -55.732308 2.840554 BFGS: 47 12:42:58 -55.946181 2.970104 BFGS: 48 12:42:58 -56.176928 3.099023 BFGS: 49 12:42:58 -56.425540 3.230337 BFGS: 50 12:42:59 -56.692754 3.360258 BFGS: 51 12:42:59 -56.979204 3.489645 BFGS: 52 12:42:59 -57.285366 3.619827 BFGS: 53 12:42:59 -57.610499 3.734664 BFGS: 54 12:42:59 -57.952045 3.835766 BFGS: 55 12:42:59 -58.305890 3.915789 BFGS: 56 12:42:59 -58.665551 3.966498 BFGS: 57 12:42:59 -59.022072 3.977447 BFGS: 58 12:42:59 -59.367216 3.943976 BFGS: 59 12:43:00 -59.694199 3.863212 BFGS: 60 12:43:00 -60.000346 3.738519 BFGS: 61 12:43:00 -60.287945 3.579266 BFGS: 62 12:43:00 -60.562690 3.390604 BFGS: 63 12:43:00 -60.831739 3.188994 BFGS: 64 12:43:00 -61.100835 2.967264 BFGS: 65 12:43:00 -61.373347 3.109776 BFGS: 66 12:43:00 -61.650467 3.735356 BFGS: 67 12:43:00 -61.932430 4.389543 BFGS: 68 12:43:00 -62.218860 5.124668 BFGS: 69 12:43:00 -62.509251 5.913413 BFGS: 70 12:43:00 -62.803178 6.719468 BFGS: 71 12:43:00 -63.099286 7.537429 BFGS: 72 12:43:00 -63.397138 8.357193 BFGS: 73 12:43:00 -63.696502 9.178458 BFGS: 74 12:43:01 -63.997261 9.996218 BFGS: 75 12:43:01 -64.299501 10.809091 BFGS: 76 12:43:01 -64.603453 11.612130 BFGS: 77 12:43:01 -64.909521 12.407236 BFGS: 78 12:43:01 -65.218282 13.184818 BFGS: 79 12:43:01 -65.530586 13.956120 BFGS: 80 12:43:01 -65.846875 14.693369 BFGS: 81 12:43:01 -66.168204 15.446980 BFGS: 82 12:43:01 -66.495036 16.096757 BFGS: 83 12:43:01 -66.828870 16.923493 BFGS: 84 12:43:01 -67.167210 17.269961 BFGS: 85 12:43:01 -67.512397 18.362731 BFGS: 86 12:43:01 -67.861446 18.712713 BFGS: 87 12:43:01 -68.220643 19.436822 BFGS: 88 12:43:01 -68.590311 19.962279 BFGS: 89 12:43:01 -68.971227 20.535072 BFGS: 90 12:43:01 -69.363260 21.068098 BFGS: 91 12:43:01 -69.766788 21.593285 BFGS: 92 12:43:01 -70.181900 22.095238 BFGS: 93 12:43:01 -70.608381 22.596634 BFGS: 94 12:43:01 -71.045754 23.067433 BFGS: 95 12:43:02 -71.493933 23.536016 BFGS: 96 12:43:02 -71.953173 23.993127 BFGS: 97 12:43:02 -72.423297 24.429762 BFGS: 98 12:43:02 -72.905001 24.870450 BFGS: 99 12:43:02 -73.397442 25.257286 BFGS: 100 12:43:02 -73.902356 25.694284 BFGS: 101 12:43:02 -74.416462 25.987465 BFGS: 102 12:43:02 -74.945953 26.464200 BFGS: 103 12:43:02 -75.478849 26.615814 BFGS: 104 12:43:02 -76.027712 27.065122 BFGS: 105 12:43:02 -76.584366 27.210915 BFGS: 106 12:43:02 -77.157245 27.498417 BFGS: 107 12:43:02 -77.742333 27.627593 BFGS: 108 12:43:02 -78.342205 27.790350 BFGS: 109 12:43:02 -78.955812 27.857977 BFGS: 110 12:43:02 -79.581533 27.928766 BFGS: 111 12:43:02 -80.219299 27.921033 BFGS: 112 12:43:02 -80.869474 27.932212 BFGS: 113 12:43:02 -81.530996 27.861619 BFGS: 114 12:43:02 -82.202963 27.822149 BFGS: 115 12:43:02 -82.883137 27.722561 BFGS: 116 12:43:02 -83.572755 27.675395 BFGS: 117 12:43:03 -84.270712 27.573356 BFGS: 118 12:43:03 -84.977632 27.543608 BFGS: 119 12:43:03 -85.688583 27.486929 BFGS: 120 12:43:03 -86.403423 27.479926 BFGS: 121 12:43:03 -87.131537 27.466945 BFGS: 122 12:43:03 -87.865519 27.514384 BFGS: 123 12:43:03 -88.607259 27.510428 BFGS: 124 12:43:03 -89.360924 27.590257 BFGS: 125 12:43:03 -90.129698 27.573048 BFGS: 126 12:43:03 -90.916521 27.660758 BFGS: 127 12:43:03 -91.722545 27.610857 BFGS: 128 12:43:03 -92.549555 27.693020 BFGS: 129 12:43:03 -93.396479 27.599646 BFGS: 130 12:43:03 -94.263581 27.678516 BFGS: 131 12:43:03 -95.149149 27.533771 BFGS: 132 12:43:03 -96.053343 27.617024 BFGS: 133 12:43:03 -96.973300 27.406449 BFGS: 134 12:43:03 -97.909029 27.523551 BFGS: 135 12:43:03 -98.855390 27.201904 BFGS: 136 12:43:04 -99.812301 27.541016 BFGS: 137 12:43:04 -100.747230 29.283660 BFGS: 138 12:43:04 -101.727497 29.715653 BFGS: 139 12:43:04 -102.759708 27.306033 BFGS: 140 12:43:04 -103.780607 27.508210 BFGS: 141 12:43:04 -104.802306 27.578100 BFGS: 142 12:43:04 -105.828977 27.569525 BFGS: 143 12:43:04 -106.865537 27.543528 BFGS: 144 12:43:04 -107.917772 27.505895 BFGS: 145 12:43:04 -108.991152 27.455397 BFGS: 146 12:43:04 -110.091452 27.401287 BFGS: 147 12:43:04 -111.223418 27.341238 BFGS: 148 12:43:04 -112.389703 27.285069 BFGS: 149 12:43:04 -113.593248 27.228142 BFGS: 150 12:43:04 -114.835820 27.168735 BFGS: 151 12:43:04 -116.116009 27.117558 BFGS: 152 12:43:04 -117.433855 27.064781 BFGS: 153 12:43:04 -118.783664 27.012857 BFGS: 154 12:43:04 -120.163789 26.963652 BFGS: 155 12:43:04 -121.572324 26.903345 BFGS: 156 12:43:04 -123.006104 26.828170 BFGS: 157 12:43:05 -124.462783 26.723915 BFGS: 158 12:43:05 -125.938324 26.590297 BFGS: 159 12:43:05 -127.428043 26.403001 BFGS: 160 12:43:05 -128.924580 26.175323 BFGS: 161 12:43:05 -130.420026 25.872795 BFGS: 162 12:43:05 -131.859172 25.510130 BFGS: 163 12:43:05 -133.233987 25.566010 BFGS: 164 12:43:05 -134.543729 25.596283 BFGS: 165 12:43:05 -135.776316 25.577388 BFGS: 166 12:43:05 -136.930184 25.480553 BFGS: 167 12:43:05 -138.013256 25.310889 BFGS: 168 12:43:05 -139.033784 25.044750 BFGS: 169 12:43:05 -140.002146 24.684550 BFGS: 170 12:43:05 -140.927325 24.224650 BFGS: 171 12:43:05 -141.816642 23.678701 BFGS: 172 12:43:05 -142.675833 23.049662 BFGS: 173 12:43:05 -143.509797 22.357099 BFGS: 174 12:43:05 -144.322140 21.601637 BFGS: 175 12:43:06 -145.116020 20.785649 BFGS: 176 12:43:06 -145.893482 19.917574 BFGS: 177 12:43:06 -146.655412 19.006918 BFGS: 178 12:43:06 -147.401624 18.060137 BFGS: 179 12:43:06 -148.130982 17.080039 BFGS: 180 12:43:06 -148.841421 16.091887 BFGS: 181 12:43:06 -149.530653 15.090061 BFGS: 182 12:43:06 -150.195920 14.097283 BFGS: 183 12:43:06 -150.834884 13.115028 BFGS: 184 12:43:06 -151.445854 12.156785 BFGS: 185 12:43:06 -152.028100 11.226812 BFGS: 186 12:43:06 -152.581243 10.345448 BFGS: 187 12:43:06 -153.106577 9.557630 BFGS: 188 12:43:06 -153.606479 9.014587 BFGS: 189 12:43:06 -154.084719 8.456683 BFGS: 190 12:43:06 -154.545824 7.877761 BFGS: 191 12:43:06 -154.996356 7.265057 BFGS: 192 12:43:06 -155.438805 6.603826 BFGS: 193 12:43:06 -155.832132 5.947899 BFGS: 194 12:43:06 -156.192626 5.272704 BFGS: 195 12:43:06 -156.536830 4.549469 BFGS: 196 12:43:06 -156.882416 3.740015 BFGS: 197 12:43:06 -157.254722 2.788217 BFGS: 198 12:43:06 -157.578678 2.207367 BFGS: 199 12:43:07 -157.891831 2.069078 BFGS: 200 12:43:07 -158.201737 2.180248 BFGS: 201 12:43:07 -158.510953 2.270471 BFGS: 202 12:43:07 -158.822112 2.420669 BFGS: 203 12:43:07 -159.136977 2.547412 BFGS: 204 12:43:07 -159.456047 2.658091 BFGS: 205 12:43:07 -159.779019 2.756337 BFGS: 206 12:43:07 -160.105881 2.846300 BFGS: 207 12:43:07 -160.435730 2.925559 BFGS: 208 12:43:07 -160.767749 2.996312 BFGS: 209 12:43:07 -161.101074 3.053789 BFGS: 210 12:43:07 -161.434978 3.099422 BFGS: 211 12:43:07 -161.761703 3.130597 BFGS: 212 12:43:07 -162.076795 3.145948 BFGS: 213 12:43:07 -162.380205 3.145477 BFGS: 214 12:43:07 -162.672183 3.127735 BFGS: 215 12:43:07 -162.953235 3.092863 BFGS: 216 12:43:07 -163.223133 3.141294 BFGS: 217 12:43:07 -163.482233 3.217052 BFGS: 218 12:43:07 -163.730819 3.267467 BFGS: 219 12:43:07 -163.969492 3.294569 BFGS: 220 12:43:07 -164.199060 3.290899 BFGS: 221 12:43:07 -164.420346 3.261520 BFGS: 222 12:43:07 -164.634740 3.195829 BFGS: 223 12:43:07 -164.844073 3.285665 BFGS: 224 12:43:07 -165.050627 3.344847 BFGS: 225 12:43:07 -165.258566 3.355177 BFGS: 226 12:43:07 -165.474411 3.284175 BFGS: 227 12:43:07 -165.708561 3.049057 BFGS: 228 12:43:07 -165.914862 2.561465 BFGS: 229 12:43:07 -166.084751 1.761385 BFGS: 230 12:43:07 -166.206050 1.970173 BFGS: 231 12:43:07 -166.300594 2.304111 BFGS: 232 12:43:07 -166.362078 2.287209 BFGS: 233 12:43:07 -166.445318 2.203559 BFGS: 234 12:43:07 -166.513542 2.507456 BFGS: 235 12:43:07 -166.564684 2.670862 BFGS: 236 12:43:08 -166.609924 2.689120 BFGS: 237 12:43:08 -166.652942 2.506474 BFGS: 238 12:43:08 -166.710683 2.075508 BFGS: 239 12:43:08 -166.778673 1.524548 BFGS: 240 12:43:08 -166.840344 1.193109 BFGS: 241 12:43:08 -166.891371 1.047820 BFGS: 242 12:43:08 -166.921800 1.028162 BFGS: 243 12:43:08 -166.936405 0.847353 BFGS: 244 12:43:08 -166.945783 0.648997 BFGS: 245 12:43:08 -166.952690 0.617133 BFGS: 246 12:43:08 -166.958042 0.513159 BFGS: 247 12:43:08 -166.961616 0.386766 BFGS: 248 12:43:08 -166.964126 0.284059 BFGS: 249 12:43:08 -166.966575 0.237568 BFGS: 250 12:43:08 -166.969014 0.176090 BFGS: 251 12:43:08 -166.970413 0.098888 BFGS: 252 12:43:08 -166.970836 0.102694 BFGS: 253 12:43:08 -166.970999 0.089589 BFGS: 254 12:43:08 -166.971179 0.063468 BFGS: 255 12:43:08 -166.971355 0.044037 BFGS: 256 12:43:08 -166.971445 0.023331 BFGS: 257 12:43:08 -166.971464 0.006559 BFGS: 258 12:43:08 -166.971466 0.003840 BFGS: 259 12:43:08 -166.971467 0.003309 BFGS: 260 12:43:08 -166.971468 0.002718 BFGS: 261 12:43:08 -166.971468 0.001929 BFGS: 262 12:43:08 -166.971468 0.001745 BFGS: 263 12:43:08 -166.971468 0.001716 BFGS: 264 12:43:08 -166.971468 0.001590 BFGS: 265 12:43:08 -166.971468 0.001581 BFGS: 266 12:43:08 -166.971468 0.001532 BFGS: 267 12:43:08 -166.971468 0.001400 BFGS: 268 12:43:08 -166.971468 0.001130 BFGS: 269 12:43:08 -166.971468 0.000917 BFGS: 270 12:43:08 -166.971468 0.000668 BFGS: 271 12:43:08 -166.971468 0.000352 BFGS: 272 12:43:08 -166.971468 0.000128 BFGS: 273 12:43:09 -166.971468 0.000043 BFGS: 274 12:43:09 -166.971468 0.000016 BFGS: 275 12:43:09 -166.971468 0.000005 BFGS: 276 12:43:09 -166.971468 0.000003 BFGS: 277 12:43:09 -166.971468 0.000002 BFGS: 278 12:43:09 -166.971468 0.000001 BFGS: 279 12:43:09 -166.971468 0.000000 BFGS: 280 12:43:09 -166.971468 0.000000 BFGS: 281 12:43:09 -166.971468 0.000000 BFGS: 282 12:43:09 -166.971468 0.000000 BFGS: 283 12:43:09 -166.971468 0.000000 BFGS: 284 12:43:09 -166.971468 0.000000 BFGS: 285 12:43:09 -166.971468 0.000000 Minimization converged after 285 steps. Maximum force component: 1.1152270030904706e-08 eV/Angstrom Maximum stress component: 1.4859378691245438e-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 = [[2.72237900e-30 4.80854245e-30 1.35514579e-01] [0.00000000e+00 0.00000000e+00 4.70818432e-01] [1.05150043e-29 1.70970398e-29 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] [0.00000000e+00 0.00000000e+00 9.68942965e-01] [6.02313576e-30 9.61708490e-30 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([[3.409799576211187, 2.1267373200703998e-17, -8.048264605011778e-16], [-1.7048997881055934, 2.9529730548122948, -8.166172590497058e-15], [-4.36687982955944e-15, -5.410542175638129e-14, 12.890127682826357]]) forces = [[ 1.48474721e-24 1.83960323e-23 -4.38268841e-09] [ 3.77817652e-24 4.68108344e-23 -1.11522700e-08] [-3.44794151e-25 -4.27215996e-24 1.01780349e-09] [ 3.19749166e-24 3.96167611e-23 -9.43833524e-09] [ 2.69841088e-25 3.34483888e-24 -7.96853951e-10] [-8.10630301e-25 -1.00433132e-23 2.39272860e-09] [-5.21979638e-26 -6.46752367e-25 1.54082906e-10] [-9.87444830e-25 -1.22343918e-23 2.91473327e-09] [-7.31140078e-25 -9.05897901e-24 2.15821691e-09] [-2.03039890e-24 -2.51567305e-23 5.99336070e-09] [ 2.13751014e-25 2.64845320e-24 -6.30970037e-10] [-2.48260327e-24 -3.07597101e-23 7.32821699e-09] [-2.69820311e-24 -3.34306010e-23 7.96453850e-09] [ 1.54299560e-24 1.91176880e-23 -4.55461637e-09] [ 2.75330876e-25 3.41124685e-24 -8.12698729e-10] [-6.24954196e-25 -7.74315110e-24 1.84473576e-09]] stress = [-1.48593787e-10 -1.48593787e-10 6.38088499e-11 -3.92851095e-25 -1.14447985e-25 7.46336330e-26] energy per atom = -10.435716775294315 =============================================== 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