element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP24_156_5a4b3c_5a4b3c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7797', '10.20118', '0.069069862', '0.31106677', '0.55362254', '0.71558822', '0.92757509', '0.8710957', '0.65498784', '0.0080652746', '0.492927', '0.25030589', '0.23010962', '0.39191323', '0.63474042', '0.98942303', '0.81955984', '0.57395828', '0.33121491', '0.16948895', '0.79632969', '0.4727664', '0.14947932', '0.41209194', '0.088837205', '0.73578298'] 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', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.06906986] [0. 0. 0.31106677] [0. 0. 0.55362254] [0. 0. 0.71558822] [0. 0. 0.92757509] [0.33333333 0.66666667 0.23010962] [0.33333333 0.66666667 0.39191323] [0.33333333 0.66666667 0.63474042] [0.33333333 0.66666667 0.98942303] [0.66666667 0.33333333 0.79632969] [0.66666667 0.33333333 0.4727664 ] [0.66666667 0.33333333 0.14947932] [0. 0. 0.8710957 ] [0. 0. 0.65498784] [0. 0. 0.00806527] [0. 0. 0.492927 ] [0. 0. 0.25030589] [0.33333333 0.66666667 0.81955984] [0.33333333 0.66666667 0.57395828] [0.33333333 0.66666667 0.33121491] [0.33333333 0.66666667 0.16948895] [0.66666667 0.33333333 0.41209194] [0.66666667 0.33333333 0.08883721] [0.66666667 0.33333333 0.73578298]] spacegroup = 156 cell = [[3.7797, 0, 0], [-1.88985, 3.273316218684, 0], [0, 0, 38.5574]] ========================================= Step Time Energy fmax BFGS: 0 11:42:49 -67.418489 4.720213 BFGS: 1 11:42:49 -67.997373 3.465532 BFGS: 2 11:42:49 -68.632995 3.296364 BFGS: 3 11:42:49 -69.286227 3.315807 BFGS: 4 11:42:49 -69.937996 3.431581 BFGS: 5 11:42:49 -70.585230 3.841860 BFGS: 6 11:42:49 -71.232059 4.343221 BFGS: 7 11:42:49 -71.887234 4.899671 BFGS: 8 11:42:49 -72.559642 5.479003 BFGS: 9 11:42:49 -73.253755 6.050862 BFGS: 10 11:42:49 -73.971306 6.568609 BFGS: 11 11:42:49 -74.711922 6.986771 BFGS: 12 11:42:49 -75.471450 7.237444 BFGS: 13 11:42:49 -76.244815 7.243219 BFGS: 14 11:42:50 -77.031291 6.927403 BFGS: 15 11:42:50 -77.833323 6.228825 BFGS: 16 11:42:50 -78.660690 5.151158 BFGS: 17 11:42:50 -79.481855 4.474527 BFGS: 18 11:42:50 -80.320879 3.731223 BFGS: 19 11:42:50 -81.025619 3.553830 BFGS: 20 11:42:50 -81.620723 3.490336 BFGS: 21 11:42:50 -82.146270 3.417568 BFGS: 22 11:42:51 -82.627007 3.338358 BFGS: 23 11:42:51 -83.076913 3.255063 BFGS: 24 11:42:51 -83.503685 3.167405 BFGS: 25 11:42:51 -83.911613 3.076575 BFGS: 26 11:42:51 -84.303282 2.982905 BFGS: 27 11:42:51 -84.680277 2.886841 BFGS: 28 11:42:51 -85.043658 2.788341 BFGS: 29 11:42:51 -85.394160 2.687792 BFGS: 30 11:42:52 -85.732355 2.585565 BFGS: 31 11:42:52 -86.058665 2.481745 BFGS: 32 11:42:52 -86.373612 2.380952 BFGS: 33 11:42:52 -86.677362 2.382019 BFGS: 34 11:42:52 -86.969968 2.428714 BFGS: 35 11:42:52 -87.251521 2.461912 BFGS: 36 11:42:52 -87.522045 2.481390 BFGS: 37 11:42:52 -87.781546 2.475553 BFGS: 38 11:42:52 -88.029777 2.468809 BFGS: 39 11:42:53 -88.266742 2.448219 BFGS: 40 11:42:53 -88.492001 2.410253 BFGS: 41 11:42:53 -88.705057 2.355220 BFGS: 42 11:42:53 -88.905426 2.282512 BFGS: 43 11:42:53 -89.092607 2.192079 BFGS: 44 11:42:53 -89.266145 2.083883 BFGS: 45 11:42:53 -89.425970 1.958457 BFGS: 46 11:42:53 -89.571518 1.816866 BFGS: 47 11:42:53 -89.703033 1.657267 BFGS: 48 11:42:53 -89.821068 1.481756 BFGS: 49 11:42:53 -89.926945 1.293514 BFGS: 50 11:42:54 -90.022493 1.194550 BFGS: 51 11:42:54 -90.110496 1.331524 BFGS: 52 11:42:54 -90.194597 1.463021 BFGS: 53 11:42:54 -90.278746 1.587674 BFGS: 54 11:42:54 -90.366480 1.705424 BFGS: 55 11:42:54 -90.460524 1.819148 BFGS: 56 11:42:54 -90.562170 1.918639 BFGS: 57 11:42:54 -90.671692 2.015153 BFGS: 58 11:42:54 -90.788921 2.105749 BFGS: 59 11:42:54 -90.913248 2.191131 BFGS: 60 11:42:54 -91.044209 2.268120 BFGS: 61 11:42:54 -91.180223 2.445330 BFGS: 62 11:42:54 -91.320957 2.723481 BFGS: 63 11:42:54 -91.465934 3.007025 BFGS: 64 11:42:55 -91.614548 3.298601 BFGS: 65 11:42:55 -91.766385 3.598265 BFGS: 66 11:42:55 -91.920899 3.905916 BFGS: 67 11:42:55 -92.076407 4.218773 BFGS: 68 11:42:55 -92.233108 4.537265 BFGS: 69 11:42:55 -92.391179 4.863964 BFGS: 70 11:42:55 -92.550552 5.198986 BFGS: 71 11:42:55 -92.710632 5.543504 BFGS: 72 11:42:55 -92.871353 5.893773 BFGS: 73 11:42:55 -93.032887 6.251094 BFGS: 74 11:42:55 -93.195165 6.614370 BFGS: 75 11:42:55 -93.358720 6.985296 BFGS: 76 11:42:56 -93.522900 7.363465 BFGS: 77 11:42:56 -93.688652 7.750099 BFGS: 78 11:42:56 -93.854911 8.145743 BFGS: 79 11:42:56 -94.022987 8.548581 BFGS: 80 11:42:56 -94.191197 8.960389 BFGS: 81 11:42:56 -94.361404 9.380713 BFGS: 82 11:42:56 -94.532000 9.810043 BFGS: 83 11:42:56 -94.704427 10.248495 BFGS: 84 11:42:56 -94.878034 10.697530 BFGS: 85 11:42:56 -95.053128 11.158357 BFGS: 86 11:42:57 -95.228937 11.630704 BFGS: 87 11:42:57 -95.405917 12.113577 BFGS: 88 11:42:57 -95.583550 12.609318 BFGS: 89 11:42:57 -95.762067 13.116558 BFGS: 90 11:42:57 -95.941152 13.636372 BFGS: 91 11:42:57 -96.120459 14.173123 BFGS: 92 11:42:57 -96.299804 14.727721 BFGS: 93 11:42:57 -96.479547 15.307786 BFGS: 94 11:42:57 -96.659326 15.916866 BFGS: 95 11:42:58 -96.838739 16.559006 BFGS: 96 11:42:58 -97.015523 17.269837 BFGS: 97 11:42:58 -97.183183 18.092569 BFGS: 98 11:42:58 -97.351270 18.933408 BFGS: 99 11:42:58 -97.513269 19.797453 BFGS: 100 11:42:58 -97.708971 20.360332 BFGS: 101 11:42:58 -97.905826 20.960503 BFGS: 102 11:42:58 -98.109305 21.520829 BFGS: 103 11:42:58 -98.317379 22.089928 BFGS: 104 11:42:59 -98.530366 22.637774 BFGS: 105 11:42:59 -98.747635 23.188346 BFGS: 106 11:42:59 -98.968872 23.731984 BFGS: 107 11:42:59 -99.193644 24.280984 BFGS: 108 11:42:59 -99.426299 24.797232 BFGS: 109 11:42:59 -99.640658 25.066634 BFGS: 110 11:42:59 -99.892523 25.527398 BFGS: 111 11:42:59 -100.148056 26.068221 BFGS: 112 11:42:59 -100.438781 26.047868 BFGS: 113 11:43:00 -100.719691 26.377678 BFGS: 114 11:43:00 -101.008468 26.965609 BFGS: 115 11:43:00 -101.289698 27.751901 BFGS: 116 11:43:00 -101.604274 28.071174 BFGS: 117 11:43:00 -101.915282 28.568430 BFGS: 118 11:43:00 -102.258956 27.482311 BFGS: 119 11:43:00 -102.592775 27.765566 BFGS: 120 11:43:00 -102.928521 27.382001 BFGS: 121 11:43:00 -103.273741 27.734549 BFGS: 122 11:43:01 -103.620056 28.083863 BFGS: 123 11:43:01 -103.968855 28.449320 BFGS: 124 11:43:01 -104.322330 28.813883 BFGS: 125 11:43:01 -104.686493 29.192545 BFGS: 126 11:43:01 -105.089204 29.667065 BFGS: 127 11:43:01 -105.471839 29.703794 BFGS: 128 11:43:01 -105.862342 29.706154 BFGS: 129 11:43:01 -106.255390 29.720831 BFGS: 130 11:43:02 -106.648936 29.736842 BFGS: 131 11:43:02 -107.041815 29.755900 BFGS: 132 11:43:02 -107.433719 29.775571 BFGS: 133 11:43:02 -107.824587 29.787138 BFGS: 134 11:43:02 -108.214439 29.792980 BFGS: 135 11:43:02 -108.604386 29.789382 BFGS: 136 11:43:02 -108.992142 29.767528 BFGS: 137 11:43:02 -109.378215 29.727646 BFGS: 138 11:43:03 -109.762665 29.674343 BFGS: 139 11:43:03 -110.145624 29.602440 BFGS: 140 11:43:03 -110.527328 29.508621 BFGS: 141 11:43:03 -110.907331 29.418196 BFGS: 142 11:43:03 -111.285198 29.285835 BFGS: 143 11:43:03 -111.661167 29.179107 BFGS: 144 11:43:03 -112.034719 29.000125 BFGS: 145 11:43:03 -112.406292 28.884888 BFGS: 146 11:43:03 -112.775184 28.649399 BFGS: 147 11:43:04 -113.142143 28.534607 BFGS: 148 11:43:04 -113.505952 28.262019 BFGS: 149 11:43:04 -113.868199 28.120405 BFGS: 150 11:43:04 -114.227383 27.831278 BFGS: 151 11:43:04 -114.585062 27.684967 BFGS: 152 11:43:04 -114.939250 27.332661 BFGS: 153 11:43:04 -115.293208 27.221530 BFGS: 154 11:43:04 -115.643405 26.863295 BFGS: 155 11:43:04 -115.993017 26.657886 BFGS: 156 11:43:05 -116.340241 26.368248 BFGS: 157 11:43:05 -116.686323 26.108661 BFGS: 158 11:43:05 -117.031064 25.836247 BFGS: 159 11:43:05 -117.374717 25.556041 BFGS: 160 11:43:05 -117.717537 25.289781 BFGS: 161 11:43:05 -118.059695 24.998758 BFGS: 162 11:43:05 -118.401657 24.740876 BFGS: 163 11:43:05 -118.700575 23.710152 BFGS: 164 11:43:06 -119.077569 23.821376 BFGS: 165 11:43:06 -119.445745 23.820193 BFGS: 166 11:43:06 -119.815229 23.805904 BFGS: 167 11:43:06 -120.184757 23.778687 BFGS: 168 11:43:06 -120.555238 23.759152 BFGS: 169 11:43:06 -120.926372 23.733515 BFGS: 170 11:43:06 -121.298493 23.723321 BFGS: 171 11:43:06 -121.671362 23.695566 BFGS: 172 11:43:06 -122.046268 23.706424 BFGS: 173 11:43:07 -122.421433 23.650041 BFGS: 174 11:43:07 -122.799803 23.709424 BFGS: 175 11:43:07 -123.177688 23.513568 BFGS: 176 11:43:07 -123.568239 24.832045 BFGS: 177 11:43:07 -123.951832 25.053364 BFGS: 178 11:43:07 -124.349873 24.988582 BFGS: 179 11:43:07 -124.735769 24.791709 BFGS: 180 11:43:07 -125.113437 24.430492 BFGS: 181 11:43:08 -125.526411 24.274504 BFGS: 182 11:43:08 -125.940493 24.309881 BFGS: 183 11:43:08 -126.369737 24.098584 BFGS: 184 11:43:08 -126.797088 24.220666 BFGS: 185 11:43:08 -127.263119 23.312193 BFGS: 186 11:43:08 -127.713544 23.771084 BFGS: 187 11:43:08 -128.123159 24.291112 BFGS: 188 11:43:08 -128.529301 24.414981 BFGS: 189 11:43:08 -128.947499 24.760606 BFGS: 190 11:43:08 -129.370349 25.106970 BFGS: 191 11:43:09 -129.794872 25.480996 BFGS: 192 11:43:09 -130.220395 25.852039 BFGS: 193 11:43:09 -130.646452 26.242880 BFGS: 194 11:43:09 -131.073036 26.631767 BFGS: 195 11:43:09 -131.499650 27.040647 BFGS: 196 11:43:09 -131.926444 27.447529 BFGS: 197 11:43:09 -132.353266 27.878582 BFGS: 198 11:43:09 -132.780535 28.293874 BFGS: 199 11:43:10 -133.206625 28.762990 BFGS: 200 11:43:10 -133.632466 29.192904 BFGS: 201 11:43:10 -134.057336 29.685686 BFGS: 202 11:43:10 -134.481618 30.135299 BFGS: 203 11:43:10 -134.904764 30.646331 BFGS: 204 11:43:10 -135.326963 31.130012 BFGS: 205 11:43:10 -135.747984 31.640611 BFGS: 206 11:43:10 -136.167694 32.182240 BFGS: 207 11:43:11 -136.586190 32.664516 BFGS: 208 11:43:11 -137.003077 33.296004 BFGS: 209 11:43:11 -137.418600 33.732587 BFGS: 210 11:43:11 -137.832180 34.419330 BFGS: 211 11:43:11 -138.244387 34.891385 BFGS: 212 11:43:11 -138.654847 35.541337 BFGS: 213 11:43:11 -139.063537 36.080937 BFGS: 214 11:43:12 -139.470409 36.723264 BFGS: 215 11:43:12 -139.875751 37.317486 BFGS: 216 11:43:12 -140.279151 37.946947 BFGS: 217 11:43:12 -140.681472 38.582469 BFGS: 218 11:43:12 -141.081030 39.211869 BFGS: 219 11:43:12 -141.480403 39.876513 BFGS: 220 11:43:12 -141.876240 40.513966 BFGS: 221 11:43:12 -142.273010 41.190605 BFGS: 222 11:43:12 -142.665716 41.849550 BFGS: 223 11:43:13 -143.059605 42.526778 BFGS: 224 11:43:13 -143.449934 43.202033 BFGS: 225 11:43:13 -143.840678 43.863821 BFGS: 226 11:43:13 -144.228675 44.564949 BFGS: 227 11:43:13 -144.616759 45.220178 BFGS: 228 11:43:13 -145.003425 45.926299 BFGS: 229 11:43:13 -145.389199 46.590877 BFGS: 230 11:43:14 -145.775986 47.280164 BFGS: 231 11:43:14 -146.159298 47.972865 BFGS: 232 11:43:14 -146.547032 48.631334 BFGS: 233 11:43:14 -146.929953 49.337217 BFGS: 234 11:43:14 -147.316255 50.005820 BFGS: 235 11:43:14 -147.700833 50.685486 BFGS: 236 11:43:14 -148.086429 51.376892 BFGS: 237 11:43:14 -148.472011 52.055871 BFGS: 238 11:43:15 -148.857949 52.753507 BFGS: 239 11:43:15 -149.244364 53.426019 BFGS: 240 11:43:15 -149.630904 54.141864 BFGS: 241 11:43:15 -150.017863 54.807082 BFGS: 242 11:43:15 -150.405022 55.545054 BFGS: 243 11:43:15 -150.792115 56.202631 BFGS: 244 11:43:16 -151.179771 56.961228 BFGS: 245 11:43:16 -151.567211 57.616210 BFGS: 246 11:43:16 -151.959871 58.445043 BFGS: 247 11:43:16 -152.349098 59.096338 BFGS: 248 11:43:16 -152.740153 59.889819 BFGS: 249 11:43:16 -153.130201 60.596213 BFGS: 250 11:43:16 -153.520488 61.367139 BFGS: 251 11:43:16 -153.910656 62.069426 BFGS: 252 11:43:16 -154.300172 62.862853 BFGS: 253 11:43:17 -154.689781 63.562480 BFGS: 254 11:43:17 -155.078835 64.356123 BFGS: 255 11:43:17 -155.467807 65.066958 BFGS: 256 11:43:17 -155.856254 65.832901 BFGS: 257 11:43:17 -156.244432 66.576826 BFGS: 258 11:43:17 -156.631755 67.315731 BFGS: 259 11:43:17 -157.019086 68.080967 BFGS: 260 11:43:17 -157.405162 68.793566 BFGS: 261 11:43:17 -157.791744 69.570560 BFGS: 262 11:43:18 -158.176735 70.270490 BFGS: 263 11:43:18 -158.561887 71.027739 BFGS: 264 11:43:18 -158.945944 71.759801 BFGS: 265 11:43:18 -159.329283 72.434004 BFGS: 266 11:43:18 -159.712634 73.252013 BFGS: 267 11:43:18 -160.093869 73.791032 BFGS: 268 11:43:18 -160.476209 74.675020 BFGS: 269 11:43:18 -160.856652 75.217581 BFGS: 270 11:43:18 -161.237405 76.006640 BFGS: 271 11:43:19 -161.617649 76.604525 BFGS: 272 11:43:19 -161.996296 77.340833 BFGS: 273 11:43:19 -162.375317 77.919099 BFGS: 274 11:43:19 -162.753097 78.611770 BFGS: 275 11:43:19 -163.130890 79.187470 BFGS: 276 11:43:19 -163.508747 79.827574 BFGS: 277 11:43:19 -163.885529 80.392207 BFGS: 278 11:43:19 -164.263267 80.982462 BFGS: 279 11:43:19 -164.640113 81.540000 BFGS: 280 11:43:19 -165.018025 82.100907 BFGS: 281 11:43:20 -165.395814 82.614709 BFGS: 282 11:43:20 -165.773794 83.180740 BFGS: 283 11:43:20 -166.153288 83.630644 BFGS: 284 11:43:20 -166.532282 84.218102 BFGS: 285 11:43:20 -166.913628 84.609150 BFGS: 286 11:43:20 -167.294961 85.208036 BFGS: 287 11:43:20 -167.678270 85.566092 BFGS: 288 11:43:20 -168.062663 86.144840 BFGS: 289 11:43:20 -168.448038 86.524702 BFGS: 290 11:43:20 -168.835793 87.027880 BFGS: 291 11:43:20 -169.222960 87.487790 BFGS: 292 11:43:20 -169.613074 87.884743 BFGS: 293 11:43:20 -170.002832 88.409857 BFGS: 294 11:43:20 -170.395034 88.771496 BFGS: 295 11:43:20 -170.787467 89.276571 BFGS: 296 11:43:20 -171.181547 89.678617 BFGS: 297 11:43:20 -171.576136 90.115863 BFGS: 298 11:43:20 -171.972012 90.576685 BFGS: 299 11:43:21 -172.368298 90.970161 BFGS: 300 11:43:21 -172.765765 91.443260 BFGS: 301 11:43:21 -173.163446 91.855636 BFGS: 302 11:43:21 -173.561857 92.317327 BFGS: 303 11:43:21 -173.960767 92.733450 BFGS: 304 11:43:21 -174.360222 93.200715 BFGS: 305 11:43:21 -174.759803 93.641498 BFGS: 306 11:43:21 -175.159825 94.107801 BFGS: 307 11:43:21 -175.559816 94.558902 BFGS: 308 11:43:21 -175.959957 95.030314 BFGS: 309 11:43:21 -176.360310 95.464813 BFGS: 310 11:43:21 -176.761091 95.979175 BFGS: 311 11:43:21 -177.161721 96.371509 BFGS: 312 11:43:21 -177.563373 96.933303 BFGS: 313 11:43:21 -177.964088 97.360504 BFGS: 314 11:43:21 -178.365654 97.851870 BFGS: 315 11:43:21 -178.766075 98.321905 BFGS: 316 11:43:21 -179.168261 98.812563 BFGS: 317 11:43:21 -179.567978 99.288187 BFGS: 318 11:43:21 -179.969837 99.786241 BFGS: 319 11:43:21 -180.369190 100.252278 BFGS: 320 11:43:21 -180.769259 100.745871 BFGS: 321 11:43:21 -181.167597 101.201375 BFGS: 322 11:43:21 -181.564102 101.664983 BFGS: 323 11:43:21 -181.960144 102.096083 BFGS: 324 11:43:22 -182.352259 102.530639 BFGS: 325 11:43:22 -182.744190 102.914729 BFGS: 326 11:43:22 -183.132293 103.291435 BFGS: 327 11:43:22 -183.519623 103.606081 BFGS: 328 11:43:22 -183.905139 103.915521 BFGS: 329 11:43:22 -184.289938 104.151193 BFGS: 330 11:43:22 -184.675978 104.405676 BFGS: 331 11:43:22 -185.062001 104.533276 BFGS: 332 11:43:22 -185.450236 104.767065 BFGS: 333 11:43:22 -185.840529 104.828345 BFGS: 334 11:43:22 -186.232575 105.007266 BFGS: 335 11:43:22 -186.628281 105.059113 BFGS: 336 11:43:22 -187.025885 105.175052 BFGS: 337 11:43:22 -187.427669 105.231679 BFGS: 338 11:43:22 -187.831546 105.296407 BFGS: 339 11:43:22 -188.239439 105.366731 BFGS: 340 11:43:22 -188.648891 105.356150 BFGS: 341 11:43:22 -189.062510 105.485450 BFGS: 342 11:43:22 -189.478473 105.426635 BFGS: 343 11:43:22 -189.897198 105.611625 BFGS: 344 11:43:22 -190.318499 105.477776 BFGS: 345 11:43:22 -190.743032 105.733771 BFGS: 346 11:43:22 -191.169739 105.562305 BFGS: 347 11:43:23 -191.599245 105.839632 BFGS: 348 11:43:23 -192.030627 105.699190 BFGS: 349 11:43:23 -192.464664 105.914475 BFGS: 350 11:43:23 -192.899904 105.874279 BFGS: 351 11:43:23 -193.337486 105.977919 BFGS: 352 11:43:23 -193.776619 106.057864 BFGS: 353 11:43:23 -194.217633 106.056029 BFGS: 354 11:43:23 -194.660258 106.214513 BFGS: 355 11:43:23 -195.104462 106.150928 BFGS: 356 11:43:23 -195.550229 106.317692 BFGS: 357 11:43:23 -195.997322 106.247721 BFGS: 358 11:43:24 -196.446339 106.378396 BFGS: 359 11:43:24 -196.896404 106.318578 BFGS: 360 11:43:24 -197.348532 106.397434 BFGS: 361 11:43:24 -197.801670 106.335644 BFGS: 362 11:43:24 -198.257230 106.373097 BFGS: 363 11:43:24 -198.713644 106.302757 BFGS: 364 11:43:24 -199.172536 106.286106 BFGS: 365 11:43:24 -199.631992 106.197687 BFGS: 366 11:43:24 -200.094436 106.155716 BFGS: 367 11:43:24 -200.557275 106.042765 BFGS: 368 11:43:24 -201.022518 105.969023 BFGS: 369 11:43:24 -201.489048 105.811502 BFGS: 370 11:43:24 -201.958008 105.709345 BFGS: 371 11:43:24 -202.428740 105.512788 BFGS: 372 11:43:25 -202.901651 105.388379 BFGS: 373 11:43:25 -203.376774 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11:43:40 -265.171609 2.913284 BFGS: 670 11:43:41 -265.181065 2.926417 BFGS: 671 11:43:41 -265.190752 2.939487 BFGS: 672 11:43:41 -265.200678 2.952723 BFGS: 673 11:43:41 -265.210847 2.965874 BFGS: 674 11:43:41 -265.221321 2.978203 BFGS: 675 11:43:41 -265.232083 2.988823 BFGS: 676 11:43:41 -265.243101 3.001426 BFGS: 677 11:43:41 -265.254387 3.014548 BFGS: 678 11:43:41 -265.265986 3.027832 BFGS: 679 11:43:41 -265.277906 3.043750 BFGS: 680 11:43:41 -265.290155 3.064733 BFGS: 681 11:43:41 -265.302828 3.080247 BFGS: 682 11:43:41 -265.315856 3.094758 BFGS: 683 11:43:41 -265.329211 3.111520 BFGS: 684 11:43:41 -265.342940 3.127915 BFGS: 685 11:43:41 -265.357092 3.137775 BFGS: 686 11:43:41 -265.371581 3.151796 BFGS: 687 11:43:41 -265.386441 3.168269 BFGS: 688 11:43:41 -265.401681 3.184890 BFGS: 689 11:43:41 -265.417325 3.200610 BFGS: 690 11:43:41 -265.433413 3.214833 BFGS: 691 11:43:41 -265.449974 3.231528 BFGS: 692 11:43:42 -265.466978 3.251044 BFGS: 693 11:43:42 -265.484426 3.268636 BFGS: 694 11:43:42 -265.502330 3.285522 BFGS: 695 11:43:42 -265.520706 3.302364 BFGS: 696 11:43:42 -265.539572 3.319362 BFGS: 697 11:43:42 -265.558946 3.336584 BFGS: 698 11:43:42 -265.578849 3.354057 BFGS: 699 11:43:42 -265.599300 3.371791 BFGS: 700 11:43:42 -265.620338 3.389789 BFGS: 701 11:43:42 -265.642229 3.409639 BFGS: 702 11:43:42 -265.664769 3.432913 BFGS: 703 11:43:42 -265.687977 3.455422 BFGS: 704 11:43:42 -265.711959 3.481306 BFGS: 705 11:43:42 -265.736669 3.504107 BFGS: 706 11:43:42 -265.762156 3.525317 BFGS: 707 11:43:42 -265.788479 3.544663 BFGS: 708 11:43:42 -265.815677 3.562098 BFGS: 709 11:43:42 -265.843771 3.581697 BFGS: 710 11:43:42 -265.873031 3.601250 BFGS: 711 11:43:42 -265.903637 3.603611 BFGS: 712 11:43:42 -265.935277 3.616357 BFGS: 713 11:43:42 -265.968121 3.631938 BFGS: 714 11:43:43 -266.002289 3.647429 BFGS: 715 11:43:43 -266.037934 3.661298 BFGS: 716 11:43:43 -266.075218 3.675041 BFGS: 717 11:43:43 -266.114349 3.685826 BFGS: 718 11:43:43 -266.155610 3.693167 BFGS: 719 11:43:43 -266.199553 3.698498 BFGS: 720 11:43:43 -266.246848 3.677254 BFGS: 721 11:43:43 -266.297806 3.654651 BFGS: 722 11:43:43 -266.353758 3.829237 BFGS: 723 11:43:43 -266.416030 4.131190 BFGS: 724 11:43:43 -266.487513 4.495890 BFGS: 725 11:43:43 -266.572110 4.936404 BFGS: 726 11:43:43 -266.677093 5.481440 BFGS: 727 11:43:43 -266.815285 6.166558 BFGS: 728 11:43:43 -267.009092 7.022862 BFGS: 729 11:43:43 -267.223747 7.793701 BFGS: 730 11:43:43 -267.453464 8.393896 BFGS: 731 11:43:43 -267.687587 8.651665 BFGS: 732 11:43:43 -267.907752 8.161304 BFGS: 733 11:43:43 -268.079133 7.682979 BFGS: 734 11:43:43 -268.168802 7.030835 BFGS: 735 11:43:43 -268.245548 6.405895 BFGS: 736 11:43:44 -268.313637 5.958078 BFGS: 737 11:43:44 -268.377451 5.895268 BFGS: 738 11:43:44 -268.438910 5.841078 BFGS: 739 11:43:44 -268.499038 5.783932 BFGS: 740 11:43:44 -268.558426 5.724984 BFGS: 741 11:43:44 -268.617527 5.664975 BFGS: 742 11:43:44 -268.677034 5.606199 BFGS: 743 11:43:44 -268.737242 5.544382 BFGS: 744 11:43:44 -268.797209 5.482856 BFGS: 745 11:43:44 -268.857839 5.420020 BFGS: 746 11:43:44 -268.919305 5.355956 BFGS: 747 11:43:44 -268.981969 5.289192 BFGS: 748 11:43:44 -269.045895 5.212623 BFGS: 749 11:43:44 -269.111300 5.136680 BFGS: 750 11:43:44 -269.177848 5.061898 BFGS: 751 11:43:44 -269.245960 4.986145 BFGS: 752 11:43:44 -269.316150 4.901579 BFGS: 753 11:43:44 -269.387709 4.824477 BFGS: 754 11:43:44 -269.461152 4.745302 BFGS: 755 11:43:44 -269.536407 4.664991 BFGS: 756 11:43:44 -269.613703 4.584015 BFGS: 757 11:43:45 -269.693213 4.501409 BFGS: 758 11:43:45 -269.774904 4.419536 BFGS: 759 11:43:45 -269.858895 4.337207 BFGS: 760 11:43:45 -269.945458 4.254649 BFGS: 761 11:43:45 -270.034802 4.171309 BFGS: 762 11:43:45 -270.127189 4.088413 BFGS: 763 11:43:45 -270.223758 4.004562 BFGS: 764 11:43:45 -270.323701 3.923701 BFGS: 765 11:43:45 -270.427497 3.846500 BFGS: 766 11:43:45 -270.535324 3.799034 BFGS: 767 11:43:45 -270.647829 3.757394 BFGS: 768 11:43:45 -270.765527 3.721618 BFGS: 769 11:43:45 -270.889288 3.687778 BFGS: 770 11:43:45 -271.019900 3.667992 BFGS: 771 11:43:45 -271.158261 3.656462 BFGS: 772 11:43:45 -271.305643 3.655926 BFGS: 773 11:43:45 -271.463688 3.668778 BFGS: 774 11:43:45 -271.633855 3.696511 BFGS: 775 11:43:45 -271.818193 3.739254 BFGS: 776 11:43:45 -272.018676 3.799796 BFGS: 777 11:43:45 -272.237083 3.883880 BFGS: 778 11:43:46 -272.473505 3.988480 BFGS: 779 11:43:46 -272.723228 4.109274 BFGS: 780 11:43:46 -272.975270 4.237498 BFGS: 781 11:43:46 -273.212860 4.352418 BFGS: 782 11:43:46 -273.420881 4.405109 BFGS: 783 11:43:46 -273.598157 4.382547 BFGS: 784 11:43:46 -273.755048 4.321226 BFGS: 785 11:43:46 -273.901807 4.289261 BFGS: 786 11:43:46 -274.044246 4.221995 BFGS: 787 11:43:46 -274.184853 4.130593 BFGS: 788 11:43:46 -274.324774 4.015023 BFGS: 789 11:43:46 -274.464170 3.883515 BFGS: 790 11:43:46 -274.602845 3.738797 BFGS: 791 11:43:46 -274.740700 3.582896 BFGS: 792 11:43:46 -274.877071 3.416258 BFGS: 793 11:43:46 -275.011682 3.237420 BFGS: 794 11:43:46 -275.144159 3.053587 BFGS: 795 11:43:46 -275.273832 2.883701 BFGS: 796 11:43:46 -275.400396 2.861285 BFGS: 797 11:43:46 -275.523342 2.817129 BFGS: 798 11:43:47 -275.642271 2.755590 BFGS: 799 11:43:47 -275.756768 2.679662 BFGS: 800 11:43:47 -275.866453 2.592656 BFGS: 801 11:43:47 -275.970950 2.496849 BFGS: 802 11:43:47 -276.069894 2.394684 BFGS: 803 11:43:47 -276.162893 2.286859 BFGS: 804 11:43:47 -276.249587 2.175889 BFGS: 805 11:43:47 -276.329870 2.061992 BFGS: 806 11:43:47 -276.403162 1.944177 BFGS: 807 11:43:47 -276.469015 1.825902 BFGS: 808 11:43:47 -276.526879 1.696452 BFGS: 809 11:43:47 -276.576444 1.689433 BFGS: 810 11:43:47 -276.617117 1.817146 BFGS: 811 11:43:47 -276.648578 2.148744 BFGS: 812 11:43:47 -276.670452 2.504142 BFGS: 813 11:43:47 -276.682900 2.896410 BFGS: 814 11:43:47 -276.687289 3.105517 BFGS: 815 11:43:47 -276.689579 3.341449 BFGS: 816 11:43:47 -276.691455 3.472194 BFGS: 817 11:43:47 -276.694215 3.624912 BFGS: 818 11:43:48 -276.700283 3.942018 BFGS: 819 11:43:48 -276.705343 4.098107 BFGS: 820 11:43:48 -276.714255 4.278826 BFGS: 821 11:43:48 -276.724026 4.367315 BFGS: 822 11:43:48 -276.742204 4.424210 BFGS: 823 11:43:48 -276.775219 4.430719 BFGS: 824 11:43:48 -276.822038 4.384141 BFGS: 825 11:43:48 -276.873651 4.451993 BFGS: 826 11:43:48 -276.931341 4.741428 BFGS: 827 11:43:48 -276.993344 5.000099 BFGS: 828 11:43:48 -277.060366 5.202114 BFGS: 829 11:43:48 -277.133445 5.298487 BFGS: 830 11:43:48 -277.215100 5.199479 BFGS: 831 11:43:48 -277.297205 4.830581 BFGS: 832 11:43:48 -277.332895 4.633368 BFGS: 833 11:43:48 -277.344300 4.744382 BFGS: 834 11:43:48 -277.364068 5.074054 BFGS: 835 11:43:48 -277.371330 5.048233 BFGS: 836 11:43:48 -277.382177 4.930572 BFGS: 837 11:43:48 -277.385094 4.760427 BFGS: 838 11:43:49 -277.393391 4.377593 BFGS: 839 11:43:49 -277.403265 4.260056 BFGS: 840 11:43:49 -277.426341 4.545112 BFGS: 841 11:43:49 -277.460993 4.919255 BFGS: 842 11:43:49 -277.510139 5.272474 BFGS: 843 11:43:49 -277.565490 5.106564 BFGS: 844 11:43:49 -277.618318 5.764547 BFGS: 845 11:43:49 -277.655455 6.225181 BFGS: 846 11:43:49 -277.680694 7.005992 BFGS: 847 11:43:49 -277.694977 7.241889 BFGS: 848 11:43:49 -277.702865 7.475544 BFGS: 849 11:43:49 -277.707288 7.582432 BFGS: 850 11:43:49 -277.711210 7.618387 BFGS: 851 11:43:49 -277.714661 7.530590 BFGS: 852 11:43:49 -277.716732 7.334545 BFGS: 853 11:43:49 -277.717813 7.126570 BFGS: 854 11:43:49 -277.718281 6.996345 BFGS: 855 11:43:49 -277.718518 6.897278 BFGS: 856 11:43:49 -277.718613 6.868322 BFGS: 857 11:43:49 -277.718683 6.855882 BFGS: 858 11:43:50 -277.718696 6.869003 BFGS: 859 11:43:50 -277.718706 6.894790 BFGS: 860 11:43:50 -277.718709 6.902495 BFGS: 861 11:43:50 -277.718713 6.915249 BFGS: 862 11:43:50 -277.718715 6.916229 BFGS: 863 11:43:50 -277.718721 6.913535 BFGS: 864 11:43:50 -277.718730 6.906948 BFGS: 865 11:43:50 -277.718750 6.893286 BFGS: 866 11:43:50 -277.718792 6.874073 BFGS: 867 11:43:50 -277.718892 6.847186 BFGS: 868 11:43:50 -277.719126 6.813154 BFGS: 869 11:43:50 -277.719700 6.771681 BFGS: 870 11:43:50 -277.721131 6.724081 BFGS: 871 11:43:50 -277.724748 6.672735 BFGS: 872 11:43:50 -277.733959 6.635066 BFGS: 873 11:43:50 -277.757456 6.555743 BFGS: 874 11:43:50 -277.815693 6.485803 BFGS: 875 11:43:50 -277.960824 6.264081 BFGS: 876 11:43:50 -278.220160 5.746120 BFGS: 877 11:43:50 -278.528141 5.528991 BFGS: 878 11:43:51 -278.844697 5.785188 BFGS: 879 11:43:51 -279.215638 5.247231 BFGS: 880 11:43:51 -279.487823 4.047389 BFGS: 881 11:43:51 -279.483320 3.212316 BFGS: 882 11:43:51 -279.616454 1.069102 BFGS: 883 11:43:51 -279.623801 0.927777 BFGS: 884 11:43:51 -279.630633 0.401573 BFGS: 885 11:43:51 -279.631816 0.159901 BFGS: 886 11:43:51 -279.632023 0.070312 BFGS: 887 11:43:51 -279.632075 0.016922 BFGS: 888 11:43:51 -279.632080 0.010580 BFGS: 889 11:43:51 -279.632081 0.010010 BFGS: 890 11:43:51 -279.632081 0.010467 BFGS: 891 11:43:51 -279.632081 0.011444 BFGS: 892 11:43:51 -279.632081 0.011701 BFGS: 893 11:43:51 -279.632081 0.012302 BFGS: 894 11:43:51 -279.632081 0.012463 BFGS: 895 11:43:51 -279.632082 0.012741 BFGS: 896 11:43:51 -279.632082 0.012906 BFGS: 897 11:43:51 -279.632083 0.016435 BFGS: 898 11:43:52 -279.632084 0.022230 BFGS: 899 11:43:52 -279.632089 0.033048 BFGS: 900 11:43:52 -279.632101 0.050102 BFGS: 901 11:43:52 -279.632132 0.077432 BFGS: 902 11:43:52 -279.632218 0.130756 BFGS: 903 11:43:52 -279.632393 0.188128 BFGS: 904 11:43:52 -279.633058 0.328802 BFGS: 905 11:43:52 -279.634035 0.451446 BFGS: 906 11:43:52 -279.635147 0.546585 BFGS: 907 11:43:52 -279.636380 0.632036 BFGS: 908 11:43:52 -279.637856 0.700915 BFGS: 909 11:43:52 -279.639675 0.752042 BFGS: 910 11:43:52 -279.641940 0.785782 BFGS: 911 11:43:52 -279.644692 0.801720 BFGS: 912 11:43:52 -279.647847 0.806883 BFGS: 913 11:43:52 -279.651399 0.803329 BFGS: 914 11:43:52 -279.655456 0.792807 BFGS: 915 11:43:52 -279.660436 0.764184 BFGS: 916 11:43:52 -279.665773 0.735389 BFGS: 917 11:43:52 -279.671549 0.704775 BFGS: 918 11:43:53 -279.677786 0.671712 BFGS: 919 11:43:53 -279.685025 0.637616 BFGS: 920 11:43:53 -279.693247 0.592721 BFGS: 921 11:43:53 -279.702029 0.550037 BFGS: 922 11:43:53 -279.711462 0.507642 BFGS: 923 11:43:53 -279.722311 0.465986 BFGS: 924 11:43:53 -279.734266 0.419325 BFGS: 925 11:43:53 -279.747326 0.373477 BFGS: 926 11:43:53 -279.761409 0.330046 BFGS: 927 11:43:53 -279.778098 0.288268 BFGS: 928 11:43:53 -279.796517 0.252673 BFGS: 929 11:43:53 -279.816314 0.215303 BFGS: 930 11:43:53 -279.837850 0.181107 BFGS: 931 11:43:53 -279.861337 0.149529 BFGS: 932 11:43:53 -279.887008 0.126297 BFGS: 933 11:43:53 -279.915146 0.138011 BFGS: 934 11:43:53 -279.946122 0.151550 BFGS: 935 11:43:53 -279.981106 0.169730 BFGS: 936 11:43:53 -280.020638 0.189779 BFGS: 937 11:43:54 -280.064144 0.210587 BFGS: 938 11:43:54 -280.112828 0.232929 BFGS: 939 11:43:54 -280.166939 0.264995 BFGS: 940 11:43:54 -280.228122 0.304788 BFGS: 941 11:43:54 -280.296913 0.345754 BFGS: 942 11:43:54 -280.374471 0.394451 BFGS: 943 11:43:54 -280.462113 0.452214 BFGS: 944 11:43:54 -280.562939 0.522093 BFGS: 945 11:43:54 -280.679764 0.602979 BFGS: 946 11:43:54 -280.813536 0.699703 BFGS: 947 11:43:54 -280.968788 0.817679 BFGS: 948 11:43:54 -281.151134 0.962912 BFGS: 949 11:43:54 -281.368056 1.142698 BFGS: 950 11:43:54 -281.627909 1.363866 BFGS: 951 11:43:54 -281.941112 1.592755 BFGS: 952 11:43:54 -282.306539 1.749270 BFGS: 953 11:43:54 -282.693945 1.547026 BFGS: 954 11:43:54 -282.984483 1.223966 BFGS: 955 11:43:54 -283.187479 1.104179 BFGS: 956 11:43:54 -283.378535 0.970814 BFGS: 957 11:43:55 -283.520464 0.872928 BFGS: 958 11:43:55 -283.677054 0.827590 BFGS: 959 11:43:55 -283.769980 0.733637 BFGS: 960 11:43:55 -283.845904 0.784531 BFGS: 961 11:43:55 -283.882500 1.063646 BFGS: 962 11:43:55 -283.888030 0.991135 BFGS: 963 11:43:55 -283.891486 0.856215 BFGS: 964 11:43:55 -283.896855 0.467029 BFGS: 965 11:43:55 -283.898790 0.216702 BFGS: 966 11:43:55 -283.899408 0.069451 BFGS: 967 11:43:55 -283.899536 0.017733 BFGS: 968 11:43:55 -283.899549 0.007150 BFGS: 969 11:43:55 -283.899550 0.005404 BFGS: 970 11:43:55 -283.899550 0.002760 BFGS: 971 11:43:55 -283.899551 0.001123 BFGS: 972 11:43:55 -283.899551 0.000334 BFGS: 973 11:43:55 -283.899551 0.000108 BFGS: 974 11:43:55 -283.899551 0.000040 BFGS: 975 11:43:55 -283.899551 0.000017 BFGS: 976 11:43:55 -283.899551 0.000006 BFGS: 977 11:43:56 -283.899551 0.000002 BFGS: 978 11:43:56 -283.899551 0.000001 BFGS: 979 11:43:56 -283.899551 0.000000 BFGS: 980 11:43:56 -283.899551 0.000000 BFGS: 981 11:43:56 -283.899551 0.000000 BFGS: 982 11:43:56 -283.899551 0.000000 BFGS: 983 11:43:56 -283.899551 0.000000 BFGS: 984 11:43:56 -283.899551 0.000000 BFGS: 985 11:43:56 -283.899551 0.000000 BFGS: 986 11:43:56 -283.899551 0.000000 BFGS: 987 11:43:56 -283.899551 0.000000 Minimization converged after 987 steps. Maximum force component: 5.031213739807188e-09 eV/Angstrom Maximum stress component: 3.2951468121809125e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[7.61311283e-30 8.46179694e-30 4.64766117e-02] [8.68499717e-29 1.85725594e-28 2.98123070e-01] [1.38553178e-28 3.85337215e-28 5.49772555e-01] [1.53120148e-28 3.78394202e-28 7.17537822e-01] [1.54673442e-28 5.13782953e-28 9.27457231e-01] [3.33333333e-01 6.66666667e-01 2.14240631e-01] [3.33333333e-01 6.66666667e-01 3.82005883e-01] [3.33333333e-01 6.66666667e-01 6.33654995e-01] [3.33333333e-01 6.66666667e-01 9.62999779e-01] [6.66666667e-01 3.33333333e-01 8.01432654e-01] [6.66666667e-01 3.33333333e-01 4.65889063e-01] [6.66666667e-01 3.33333333e-01 1.30357145e-01] [2.52115918e-28 4.20052279e-28 8.82387132e-01] [2.31909987e-28 4.99896927e-28 6.72677366e-01] [0.00000000e+00 0.00000000e+00 1.69717831e-03] [1.75028440e-28 2.11761893e-28 5.04911799e-01] [3.67623713e-29 1.33652998e-28 2.53262993e-01] [3.33333333e-01 6.66666667e-01 8.40781684e-01] [3.33333333e-01 6.66666667e-01 5.88794917e-01] [3.33333333e-01 6.66666667e-01 3.37145442e-01] [3.33333333e-01 6.66666667e-01 1.69379875e-01] [6.66666667e-01 3.33333333e-01 4.21028608e-01] [6.66666667e-01 3.33333333e-01 8.54968575e-02] [6.66666667e-01 3.33333333e-01 7.56559136e-01]] cellpar = Cell([[2.0991419788028813, 6.601172889290247e-17, -6.709797066744343e-15], [-1.0495709894014407, 1.817910279793619, 5.552031552344022e-15], [-1.0406731588653845e-13, 5.210577586406361e-14, 47.1046706195268]]) forces = [[-6.05095476e-24 3.02967254e-24 2.73888153e-09] [-9.47447585e-25 4.74380367e-25 4.28849404e-10] [ 5.66635070e-24 -2.83710209e-24 -2.56479742e-09] [-5.91361570e-24 2.96090595e-24 2.67671860e-09] [ 9.86115416e-24 -4.93739789e-24 -4.46353477e-09] [ 3.90207871e-25 -1.95374347e-25 -1.76622344e-10] [ 4.84386754e-24 -2.42528973e-24 -2.19251248e-09] [-2.34723886e-24 1.17524713e-24 1.06244535e-09] [-1.11153502e-23 5.56537796e-24 5.03121374e-09] [ 9.31753124e-24 -4.66522422e-24 -4.21745318e-09] [ 9.70176074e-25 -4.85760362e-25 -4.39137149e-10] [ 2.85166149e-24 -1.42780693e-24 -1.29076621e-09] [-1.03195722e-24 5.16692943e-25 4.67102554e-10] [ 1.07264624e-23 -5.37066431e-24 -4.85518868e-09] [ 6.17890976e-24 -3.09373682e-24 -2.79680038e-09] [-1.93947348e-24 9.71080779e-25 8.77876579e-10] [-9.31855980e-25 4.66574566e-25 4.21791075e-10] [-2.08183962e-24 1.04236251e-24 9.42316700e-10] [-9.55633057e-24 4.78478776e-24 4.32554448e-09] [-1.38997977e-24 6.95953129e-25 6.29155643e-10] [ 6.97746370e-25 -3.49359945e-25 -3.15821511e-10] [-2.12966667e-24 1.06630918e-24 9.63964972e-10] [-9.76279997e-25 4.88818443e-25 4.41898259e-10] [-5.09211427e-24 2.54958916e-24 2.30487303e-09]] stress = [-3.29514681e-11 -3.29514681e-11 2.09400284e-11 1.11417322e-26 -5.86525529e-27 -2.48932905e-25] energy per atom = -11.829147939226521 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0