element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP28_156_6a5b3c_6a5b3c 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', 'z25', 'z26', 'z27', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7987', '11.443099', '0.053569453', '0.91071258', '0.7678639', '0.62498347', '0.41070904', '0.26783772', '0.85713412', '0', '0.71428772', '0.2142944', '0.57142074', '0.35713544', '0.48214168', '0.69643672', '0.19642981', '0.83929104', '0.98216219', '0.78570583', '0.92857242', '0.64285728', '0.42857356', '0.14286189', '0.55357351', '0.33930958', '0.12499972', '0.49999959', '0.28571142', '0.071424733'] 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', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.05356945] [0. 0. 0.91071258] [0. 0. 0.7678639 ] [0. 0. 0.62498347] [0. 0. 0.41070904] [0. 0. 0.26783772] [0.33333333 0.66666667 0.48214168] [0.33333333 0.66666667 0.69643672] [0.33333333 0.66666667 0.19642981] [0.33333333 0.66666667 0.83929104] [0.33333333 0.66666667 0.98216219] [0.66666667 0.33333333 0.55357351] [0.66666667 0.33333333 0.33930958] [0.66666667 0.33333333 0.12499972] [0. 0. 0.85713412] [0. 0. 0. ] [0. 0. 0.71428772] [0. 0. 0.2142944 ] [0. 0. 0.57142074] [0. 0. 0.35713544] [0.33333333 0.66666667 0.78570583] [0.33333333 0.66666667 0.92857242] [0.33333333 0.66666667 0.64285728] [0.33333333 0.66666667 0.42857356] [0.33333333 0.66666667 0.14286189] [0.66666667 0.33333333 0.49999959] [0.66666667 0.33333333 0.28571142] [0.66666667 0.33333333 0.07142473]] spacegroup = 156 cell = [[3.7987, 0, 0], [-1.89935, 3.2897707013559, 0], [0, 0, 43.4689]] ========================================= Step Time Energy fmax BFGS: 0 11:46:44 -81.302113 3.257989 BFGS: 1 11:46:45 -81.746028 3.239371 BFGS: 2 11:46:45 -82.220126 3.218034 BFGS: 3 11:46:45 -82.691054 3.195199 BFGS: 4 11:46:45 -83.158527 3.170766 BFGS: 5 11:46:45 -83.622254 3.144634 BFGS: 6 11:46:45 -84.081936 3.116710 BFGS: 7 11:46:45 -84.537268 3.086900 BFGS: 8 11:46:45 -84.987939 3.055116 BFGS: 9 11:46:45 -85.434423 3.024988 BFGS: 10 11:46:45 -85.879222 3.000316 BFGS: 11 11:46:45 -86.317776 2.965142 BFGS: 12 11:46:45 -86.750369 2.925439 BFGS: 13 11:46:46 -87.176580 2.882851 BFGS: 14 11:46:46 -87.596070 2.837687 BFGS: 15 11:46:46 -88.008466 2.789888 BFGS: 16 11:46:46 -88.413375 2.739383 BFGS: 17 11:46:46 -88.810391 2.686091 BFGS: 18 11:46:46 -89.199090 2.629926 BFGS: 19 11:46:46 -89.579036 2.570797 BFGS: 20 11:46:46 -89.949776 2.508607 BFGS: 21 11:46:46 -90.310841 2.443258 BFGS: 22 11:46:46 -90.661760 2.375236 BFGS: 23 11:46:46 -91.002071 2.303385 BFGS: 24 11:46:47 -91.331208 2.227944 BFGS: 25 11:46:47 -91.648645 2.148920 BFGS: 26 11:46:47 -91.953833 2.066202 BFGS: 27 11:46:47 -92.246210 1.979675 BFGS: 28 11:46:47 -92.525196 1.889224 BFGS: 29 11:46:47 -92.790196 1.794937 BFGS: 30 11:46:47 -93.040893 1.698795 BFGS: 31 11:46:47 -93.276504 1.596280 BFGS: 32 11:46:47 -93.496221 1.489130 BFGS: 33 11:46:47 -93.699405 1.377421 BFGS: 34 11:46:47 -93.885389 1.261101 BFGS: 35 11:46:47 -94.053491 1.140090 BFGS: 36 11:46:48 -94.203019 1.014311 BFGS: 37 11:46:48 -94.333278 0.883708 BFGS: 38 11:46:48 -94.443612 0.748546 BFGS: 39 11:46:48 -94.533374 0.608456 BFGS: 40 11:46:48 -94.601847 0.463508 BFGS: 41 11:46:48 -94.648458 0.314272 BFGS: 42 11:46:48 -94.672816 0.161753 BFGS: 43 11:46:48 -94.676842 0.068146 BFGS: 44 11:46:48 -94.676986 0.070437 BFGS: 45 11:46:48 -94.684487 0.202466 BFGS: 46 11:46:48 -94.693867 0.154347 BFGS: 47 11:46:49 -94.704311 0.145764 BFGS: 48 11:46:49 -94.726178 0.261558 BFGS: 49 11:46:49 -94.752414 0.399205 BFGS: 50 11:46:49 -94.772145 0.551854 BFGS: 51 11:46:49 -94.800612 0.539530 BFGS: 52 11:46:49 -94.824977 0.467827 BFGS: 53 11:46:49 -94.860749 0.528645 BFGS: 54 11:46:49 -94.899719 0.575011 BFGS: 55 11:46:49 -94.942622 0.625288 BFGS: 56 11:46:49 -94.989378 0.676360 BFGS: 57 11:46:49 -95.040018 0.727034 BFGS: 58 11:46:50 -95.094656 0.779347 BFGS: 59 11:46:50 -95.153274 0.833894 BFGS: 60 11:46:50 -95.215759 0.887439 BFGS: 61 11:46:50 -95.282312 0.942494 BFGS: 62 11:46:50 -95.352856 0.998300 BFGS: 63 11:46:50 -95.427443 1.054974 BFGS: 64 11:46:50 -95.506152 1.113852 BFGS: 65 11:46:50 -95.588860 1.172070 BFGS: 66 11:46:50 -95.675823 1.231194 BFGS: 67 11:46:50 -95.766979 1.291164 BFGS: 68 11:46:50 -95.862332 1.351912 BFGS: 69 11:46:51 -95.962018 1.414939 BFGS: 70 11:46:51 -96.065903 1.477387 BFGS: 71 11:46:51 -96.174317 1.540851 BFGS: 72 11:46:51 -96.287176 1.605156 BFGS: 73 11:46:51 -96.404560 1.670394 BFGS: 74 11:46:51 -96.526548 1.736596 BFGS: 75 11:46:51 -96.653307 1.805215 BFGS: 76 11:46:51 -96.784711 1.873419 BFGS: 77 11:46:51 -96.921178 1.942792 BFGS: 78 11:46:52 -97.062664 2.013174 BFGS: 79 11:46:52 -97.209312 2.084668 BFGS: 80 11:46:52 -97.361313 2.158747 BFGS: 81 11:46:52 -97.518626 2.232588 BFGS: 82 11:46:52 -97.681765 2.307770 BFGS: 83 11:46:52 -97.850769 2.384146 BFGS: 84 11:46:52 -98.025939 2.463132 BFGS: 85 11:46:52 -98.207476 2.541898 BFGS: 86 11:46:52 -98.395793 2.622731 BFGS: 87 11:46:52 -98.591212 2.704848 BFGS: 88 11:46:52 -98.794116 2.788251 BFGS: 89 11:46:53 -99.004953 2.873126 BFGS: 90 11:46:53 -99.224268 2.959497 BFGS: 91 11:46:53 -99.452732 3.049532 BFGS: 92 11:46:53 -99.690909 3.138732 BFGS: 93 11:46:53 -99.939800 3.229091 BFGS: 94 11:46:53 -100.200223 3.320658 BFGS: 95 11:46:53 -100.473158 3.414223 BFGS: 96 11:46:53 -100.759598 3.506577 BFGS: 97 11:46:53 -101.060397 3.598529 BFGS: 98 11:46:53 -101.376131 3.688600 BFGS: 99 11:46:53 -101.706739 3.774887 BFGS: 100 11:46:54 -102.051299 3.858550 BFGS: 101 11:46:54 -102.407552 3.932572 BFGS: 102 11:46:54 -102.770381 3.990669 BFGS: 103 11:46:54 -103.132587 4.032820 BFGS: 104 11:46:54 -103.488424 4.058378 BFGS: 105 11:46:54 -103.851506 4.081649 BFGS: 106 11:46:54 -104.287344 4.127283 BFGS: 107 11:46:54 -104.744584 4.177441 BFGS: 108 11:46:54 -105.218374 4.230463 BFGS: 109 11:46:54 -105.682190 4.265009 BFGS: 110 11:46:55 -106.125452 4.271025 BFGS: 111 11:46:55 -106.529380 4.234491 BFGS: 112 11:46:55 -106.888028 4.160779 BFGS: 113 11:46:55 -107.207029 4.056148 BFGS: 114 11:46:55 -107.495835 3.935588 BFGS: 115 11:46:55 -107.764048 3.818586 BFGS: 116 11:46:55 -108.018669 3.697487 BFGS: 117 11:46:55 -108.264031 3.582820 BFGS: 118 11:46:55 -108.503521 3.476114 BFGS: 119 11:46:55 -108.739260 3.372637 BFGS: 120 11:46:55 -108.972953 3.272586 BFGS: 121 11:46:55 -109.205819 3.176445 BFGS: 122 11:46:56 -109.438748 3.082432 BFGS: 123 11:46:56 -109.672325 2.991190 BFGS: 124 11:46:56 -109.906882 2.903362 BFGS: 125 11:46:56 -110.142641 2.811331 BFGS: 126 11:46:56 -110.379516 2.719973 BFGS: 127 11:46:56 -110.617390 2.836807 BFGS: 128 11:46:56 -110.856081 2.986384 BFGS: 129 11:46:56 -111.095541 3.137406 BFGS: 130 11:46:56 -111.335610 3.289685 BFGS: 131 11:46:57 -111.576235 3.443525 BFGS: 132 11:46:57 -111.817372 3.598723 BFGS: 133 11:46:57 -112.059056 3.755269 BFGS: 134 11:46:57 -112.301388 3.913853 BFGS: 135 11:46:57 -112.544220 4.073008 BFGS: 136 11:46:57 -112.787672 4.233240 BFGS: 137 11:46:58 -113.031503 4.389919 BFGS: 138 11:46:58 -113.274876 4.546111 BFGS: 139 11:46:58 -113.514581 4.672089 BFGS: 140 11:46:58 -113.749882 4.819271 BFGS: 141 11:46:58 -113.981349 4.960335 BFGS: 142 11:46:58 -114.208754 5.095429 BFGS: 143 11:46:58 -114.432499 5.226810 BFGS: 144 11:46:59 -114.653095 5.363389 BFGS: 145 11:46:59 -114.870776 5.484400 BFGS: 146 11:46:59 -115.086350 5.628107 BFGS: 147 11:46:59 -115.299772 5.730498 BFGS: 148 11:46:59 -115.512390 5.894879 BFGS: 149 11:46:59 -115.723437 5.964552 BFGS: 150 11:46:59 -115.934364 6.167263 BFGS: 151 11:46:59 -116.143728 6.206260 BFGS: 152 11:47:00 -116.354125 6.413679 BFGS: 153 11:47:00 -116.563503 6.564241 BFGS: 154 11:47:00 -116.774113 6.729401 BFGS: 155 11:47:00 -116.984764 6.919645 BFGS: 156 11:47:00 -117.196332 7.091530 BFGS: 157 11:47:00 -117.408653 7.280249 BFGS: 158 11:47:00 -117.622308 7.458269 BFGS: 159 11:47:00 -117.837061 7.645566 BFGS: 160 11:47:01 -118.053364 7.826276 BFGS: 161 11:47:01 -118.271213 8.017692 BFGS: 162 11:47:01 -118.490914 8.200374 BFGS: 163 11:47:01 -118.712633 8.397717 BFGS: 164 11:47:01 -118.936317 8.581196 BFGS: 165 11:47:01 -119.162468 8.786763 BFGS: 166 11:47:01 -119.390841 8.966666 BFGS: 167 11:47:01 -119.621823 9.186950 BFGS: 168 11:47:01 -119.854794 9.360044 BFGS: 169 11:47:02 -120.090215 9.589616 BFGS: 170 11:47:02 -120.327083 9.766394 BFGS: 171 11:47:02 -120.565811 9.990195 BFGS: 172 11:47:02 -120.805822 10.179506 BFGS: 173 11:47:02 -121.045948 10.391784 BFGS: 174 11:47:02 -121.285503 10.584305 BFGS: 175 11:47:02 -121.523994 10.780672 BFGS: 176 11:47:02 -121.761646 10.961296 BFGS: 177 11:47:02 -122.000309 11.130925 BFGS: 178 11:47:03 -122.240608 11.297353 BFGS: 179 11:47:03 -122.481564 11.452965 BFGS: 180 11:47:03 -122.724269 11.614575 BFGS: 181 11:47:03 -122.969490 11.755142 BFGS: 182 11:47:03 -123.217022 11.928016 BFGS: 183 11:47:03 -123.466716 12.058809 BFGS: 184 11:47:03 -123.718737 12.219844 BFGS: 185 11:47:03 -123.973666 12.354865 BFGS: 186 11:47:04 -124.231211 12.516849 BFGS: 187 11:47:04 -124.491991 12.662261 BFGS: 188 11:47:04 -124.755893 12.828685 BFGS: 189 11:47:04 -125.023360 12.990106 BFGS: 190 11:47:04 -125.294287 13.165031 BFGS: 191 11:47:04 -125.568852 13.347357 BFGS: 192 11:47:04 -125.847489 13.534422 BFGS: 193 11:47:04 -126.130169 13.741593 BFGS: 194 11:47:04 -126.417613 13.946285 BFGS: 195 11:47:04 -126.709739 14.179225 BFGS: 196 11:47:05 -127.007085 14.403744 BFGS: 197 11:47:05 -127.309598 14.646180 BFGS: 198 11:47:05 -127.617932 14.893506 BFGS: 199 11:47:05 -127.931145 15.149035 BFGS: 200 11:47:05 -128.249991 15.403226 BFGS: 201 11:47:05 -128.574068 15.664035 BFGS: 202 11:47:05 -128.902900 16.103202 BFGS: 203 11:47:06 -129.236362 16.644344 BFGS: 204 11:47:06 -129.573701 17.186800 BFGS: 205 11:47:06 -129.915073 17.730996 BFGS: 206 11:47:06 -130.259688 18.276269 BFGS: 207 11:47:06 -130.609739 18.826986 BFGS: 208 11:47:06 -130.965641 19.384253 BFGS: 209 11:47:06 -131.329206 19.949667 BFGS: 210 11:47:06 -131.700332 20.522088 BFGS: 211 11:47:07 -132.080004 21.102865 BFGS: 212 11:47:07 -132.469915 21.686439 BFGS: 213 11:47:07 -132.869321 22.273670 BFGS: 214 11:47:07 -133.281652 22.868089 BFGS: 215 11:47:07 -133.705263 23.456134 BFGS: 216 11:47:07 -134.144423 24.048556 BFGS: 217 11:47:07 -134.595838 24.643382 BFGS: 218 11:47:07 -135.066609 25.232328 BFGS: 219 11:47:08 -135.550921 25.819861 BFGS: 220 11:47:08 -136.057587 26.399555 BFGS: 221 11:47:08 -136.577886 26.971684 BFGS: 222 11:47:08 -137.122467 27.535035 BFGS: 223 11:47:08 -137.683538 28.096595 BFGS: 224 11:47:08 -138.269557 28.648671 BFGS: 225 11:47:08 -138.879360 29.184127 BFGS: 226 11:47:08 -139.515200 29.711714 BFGS: 227 11:47:09 -140.178118 30.223578 BFGS: 228 11:47:09 -140.868510 30.721499 BFGS: 229 11:47:09 -141.585737 31.210282 BFGS: 230 11:47:09 -142.331418 31.685163 BFGS: 231 11:47:09 -143.103775 32.141893 BFGS: 232 11:47:09 -143.906394 32.590508 BFGS: 233 11:47:09 -144.736835 33.028050 BFGS: 234 11:47:09 -145.599298 33.455358 BFGS: 235 11:47:10 -146.490978 33.871033 BFGS: 236 11:47:10 -147.415599 34.272063 BFGS: 237 11:47:10 -148.370060 34.663208 BFGS: 238 11:47:10 -149.357681 35.050644 BFGS: 239 11:47:10 -150.378853 35.433492 BFGS: 240 11:47:10 -151.438999 35.799863 BFGS: 241 11:47:10 -152.541302 36.161654 BFGS: 242 11:47:11 -153.695401 36.518765 BFGS: 243 11:47:11 -154.912019 36.864601 BFGS: 244 11:47:11 -156.209841 37.211024 BFGS: 245 11:47:11 -157.557834 37.530913 BFGS: 246 11:47:11 -158.919389 37.795336 BFGS: 247 11:47:11 -160.308840 37.983946 BFGS: 248 11:47:11 -161.711653 38.054058 BFGS: 249 11:47:12 -163.090704 38.015731 BFGS: 250 11:47:12 -164.456771 37.834522 BFGS: 251 11:47:12 -165.811406 37.590233 BFGS: 252 11:47:12 -167.156227 37.230015 BFGS: 253 11:47:12 -168.493273 36.855661 BFGS: 254 11:47:12 -169.821291 36.405357 BFGS: 255 11:47:12 -171.150494 35.954448 BFGS: 256 11:47:13 -172.478701 35.477948 BFGS: 257 11:47:13 -173.825894 34.998860 BFGS: 258 11:47:13 -175.197383 34.518635 BFGS: 259 11:47:13 -176.614173 34.045217 BFGS: 260 11:47:13 -178.089057 33.592043 BFGS: 261 11:47:13 -179.646283 33.184595 BFGS: 262 11:47:14 -181.314706 32.843890 BFGS: 263 11:47:14 -183.142040 32.485910 BFGS: 264 11:47:14 -185.099366 32.160063 BFGS: 265 11:47:14 -187.091011 31.816768 BFGS: 266 11:47:14 -189.044038 31.560583 BFGS: 267 11:47:15 -191.084126 31.256411 BFGS: 268 11:47:15 -193.123716 31.008135 BFGS: 269 11:47:15 -195.028020 30.810889 BFGS: 270 11:47:15 -196.702765 30.676690 BFGS: 271 11:47:15 -198.700740 30.372111 BFGS: 272 11:47:15 -200.621175 30.237337 BFGS: 273 11:47:15 -202.585291 30.087249 BFGS: 274 11:47:16 -204.550810 29.933936 BFGS: 275 11:47:16 -206.533331 29.785435 BFGS: 276 11:47:16 -208.524957 29.628564 BFGS: 277 11:47:16 -210.569011 29.462073 BFGS: 278 11:47:16 -212.642055 29.277628 BFGS: 279 11:47:17 -214.724516 29.086735 BFGS: 280 11:47:17 -216.860030 28.852529 BFGS: 281 11:47:17 -219.003671 28.586150 BFGS: 282 11:47:17 -221.152964 28.272036 BFGS: 283 11:47:17 -223.306975 27.904845 BFGS: 284 11:47:17 -225.461521 27.474579 BFGS: 285 11:47:17 -227.613411 26.963289 BFGS: 286 11:47:17 -229.758315 26.361777 BFGS: 287 11:47:17 -231.890758 25.662165 BFGS: 288 11:47:17 -234.007120 24.855769 BFGS: 289 11:47:17 -236.102372 23.936311 BFGS: 290 11:47:18 -238.174171 22.896477 BFGS: 291 11:47:18 -240.218074 21.724458 BFGS: 292 11:47:18 -242.230766 20.439615 BFGS: 293 11:47:18 -244.210935 19.018903 BFGS: 294 11:47:18 -246.113377 17.498682 BFGS: 295 11:47:18 -247.764019 16.033206 BFGS: 296 11:47:18 -249.214700 14.621516 BFGS: 297 11:47:18 -250.504053 13.258063 BFGS: 298 11:47:18 -251.664658 11.952864 BFGS: 299 11:47:18 -252.719538 10.700299 BFGS: 300 11:47:18 -253.691161 9.505142 BFGS: 301 11:47:18 -254.595888 8.374684 BFGS: 302 11:47:19 -255.450256 7.302931 BFGS: 303 11:47:19 -256.220827 6.357891 BFGS: 304 11:47:19 -256.919448 5.538753 BFGS: 305 11:47:19 -257.564286 4.833390 BFGS: 306 11:47:19 -258.167547 4.363470 BFGS: 307 11:47:19 -258.739074 4.111236 BFGS: 308 11:47:19 -259.283315 3.968439 BFGS: 309 11:47:19 -259.801972 3.828637 BFGS: 310 11:47:19 -260.293910 3.687153 BFGS: 311 11:47:19 -260.756265 3.537463 BFGS: 312 11:47:19 -261.184883 3.372722 BFGS: 313 11:47:19 -261.575920 3.183760 BFGS: 314 11:47:19 -261.927102 3.052461 BFGS: 315 11:47:19 -262.219493 3.131760 BFGS: 316 11:47:19 -262.439694 3.137581 BFGS: 317 11:47:19 -262.637419 3.073249 BFGS: 318 11:47:19 -262.832332 3.077784 BFGS: 319 11:47:19 -263.029130 3.257184 BFGS: 320 11:47:19 -263.227949 3.589442 BFGS: 321 11:47:19 -263.427860 3.884245 BFGS: 322 11:47:19 -263.627803 4.113057 BFGS: 323 11:47:19 -263.826908 4.250586 BFGS: 324 11:47:20 -264.024638 4.354020 BFGS: 325 11:47:20 -264.221047 4.543630 BFGS: 326 11:47:20 -264.417220 4.633423 BFGS: 327 11:47:20 -264.615531 4.629077 BFGS: 328 11:47:20 -264.819872 4.542123 BFGS: 329 11:47:20 -265.035355 4.383578 BFGS: 330 11:47:20 -265.267941 4.160973 BFGS: 331 11:47:20 -265.513707 3.876042 BFGS: 332 11:47:20 -265.713595 3.606325 BFGS: 333 11:47:20 -265.869411 3.361381 BFGS: 334 11:47:20 -265.998592 3.145777 BFGS: 335 11:47:20 -266.147645 2.823554 BFGS: 336 11:47:20 -266.244619 2.513433 BFGS: 337 11:47:20 -266.327780 2.165506 BFGS: 338 11:47:20 -266.419395 1.772833 BFGS: 339 11:47:20 -266.505625 1.942672 BFGS: 340 11:47:20 -266.582309 2.355393 BFGS: 341 11:47:20 -266.660952 2.458181 BFGS: 342 11:47:20 -266.739511 2.281230 BFGS: 343 11:47:20 -266.817789 2.500803 BFGS: 344 11:47:20 -266.897504 2.589440 BFGS: 345 11:47:20 -266.977290 2.558685 BFGS: 346 11:47:20 -267.071206 2.462721 BFGS: 347 11:47:20 -267.171728 2.386344 BFGS: 348 11:47:21 -267.280463 2.320556 BFGS: 349 11:47:21 -267.393941 2.257900 BFGS: 350 11:47:21 -267.510619 2.201056 BFGS: 351 11:47:21 -267.628497 2.139013 BFGS: 352 11:47:21 -267.746720 2.071529 BFGS: 353 11:47:21 -267.865273 2.004794 BFGS: 354 11:47:21 -267.982721 1.920498 BFGS: 355 11:47:21 -268.099375 1.817915 BFGS: 356 11:47:21 -268.215431 1.754169 BFGS: 357 11:47:21 -268.329613 1.726476 BFGS: 358 11:47:21 -268.442394 1.664321 BFGS: 359 11:47:21 -268.552298 1.555350 BFGS: 360 11:47:21 -268.654495 1.569738 BFGS: 361 11:47:21 -268.739234 1.576552 BFGS: 362 11:47:21 -268.819112 1.421506 BFGS: 363 11:47:21 -268.915487 1.601764 BFGS: 364 11:47:21 -268.983003 1.683506 BFGS: 365 11:47:21 -269.042273 1.544133 BFGS: 366 11:47:21 -269.069908 1.251571 BFGS: 367 11:47:21 -269.089005 1.025494 BFGS: 368 11:47:21 -269.102169 1.070828 BFGS: 369 11:47:21 -269.117603 1.224786 BFGS: 370 11:47:21 -269.132409 1.259708 BFGS: 371 11:47:21 -269.146397 1.173014 BFGS: 372 11:47:22 -269.159624 1.171313 BFGS: 373 11:47:22 -269.175329 1.208437 BFGS: 374 11:47:22 -269.195859 1.198103 BFGS: 375 11:47:22 -269.216694 1.134423 BFGS: 376 11:47:22 -269.234665 1.045822 BFGS: 377 11:47:22 -269.252390 0.945423 BFGS: 378 11:47:22 -269.274709 0.908898 BFGS: 379 11:47:22 -269.301966 0.953694 BFGS: 380 11:47:22 -269.328377 1.021859 BFGS: 381 11:47:22 -269.347226 1.055967 BFGS: 382 11:47:22 -269.360620 1.028582 BFGS: 383 11:47:22 -269.376967 0.936168 BFGS: 384 11:47:22 -269.401623 0.751528 BFGS: 385 11:47:22 -269.434696 0.909611 BFGS: 386 11:47:22 -269.472184 0.934172 BFGS: 387 11:47:22 -269.504304 0.674248 BFGS: 388 11:47:22 -269.522980 0.344798 BFGS: 389 11:47:22 -269.529105 0.279971 BFGS: 390 11:47:22 -269.531146 0.212600 BFGS: 391 11:47:22 -269.531903 0.175947 BFGS: 392 11:47:22 -269.532573 0.121318 BFGS: 393 11:47:23 -269.533311 0.113369 BFGS: 394 11:47:23 -269.534140 0.094571 BFGS: 395 11:47:23 -269.534850 0.084140 BFGS: 396 11:47:23 -269.535257 0.041709 BFGS: 397 11:47:23 -269.535406 0.033220 BFGS: 398 11:47:23 -269.535460 0.027862 BFGS: 399 11:47:23 -269.535494 0.028256 BFGS: 400 11:47:23 -269.535518 0.025035 BFGS: 401 11:47:23 -269.535529 0.021135 BFGS: 402 11:47:23 -269.535534 0.018344 BFGS: 403 11:47:23 -269.535537 0.015907 BFGS: 404 11:47:23 -269.535540 0.012203 BFGS: 405 11:47:23 -269.535544 0.007185 BFGS: 406 11:47:23 -269.535547 0.003984 BFGS: 407 11:47:23 -269.535548 0.002312 BFGS: 408 11:47:23 -269.535548 0.001339 BFGS: 409 11:47:23 -269.535548 0.001102 BFGS: 410 11:47:23 -269.535548 0.000602 BFGS: 411 11:47:23 -269.535548 0.000404 BFGS: 412 11:47:23 -269.535548 0.000325 BFGS: 413 11:47:23 -269.535548 0.000173 BFGS: 414 11:47:23 -269.535548 0.000157 BFGS: 415 11:47:23 -269.535548 0.000083 BFGS: 416 11:47:24 -269.535548 0.000045 BFGS: 417 11:47:24 -269.535548 0.000020 BFGS: 418 11:47:24 -269.535548 0.000008 BFGS: 419 11:47:24 -269.535548 0.000003 BFGS: 420 11:47:24 -269.535548 0.000002 BFGS: 421 11:47:24 -269.535548 0.000001 BFGS: 422 11:47:24 -269.535548 0.000001 BFGS: 423 11:47:24 -269.535548 0.000001 BFGS: 424 11:47:24 -269.535548 0.000001 BFGS: 425 11:47:24 -269.535548 0.000000 BFGS: 426 11:47:24 -269.535548 0.000000 BFGS: 427 11:47:24 -269.535548 0.000000 BFGS: 428 11:47:24 -269.535548 0.000000 BFGS: 429 11:47:24 -269.535548 0.000000 BFGS: 430 11:47:24 -269.535548 0.000000 BFGS: 431 11:47:24 -269.535548 0.000000 BFGS: 432 11:47:24 -269.535548 0.000000 BFGS: 433 11:47:24 -269.535548 0.000000 BFGS: 434 11:47:24 -269.535548 0.000000 BFGS: 435 11:47:24 -269.535548 0.000000 BFGS: 436 11:47:24 -269.535548 0.000000 BFGS: 437 11:47:24 -269.535548 0.000000 BFGS: 438 11:47:24 -269.535548 0.000000 BFGS: 439 11:47:24 -269.535548 0.000000 BFGS: 440 11:47:25 -269.535548 0.000000 Minimization converged after 440 steps. Maximum force component: 1.5411417998917928e-08 eV/Angstrom Maximum stress component: 6.00825150905286e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 9.60963214e-02] [3.38969885e-29 6.07480781e-29 9.27292431e-01] [3.74199380e-29 6.07480781e-29 7.57156155e-01] [2.22329185e-29 3.03740391e-29 5.91371606e-01] [9.41661163e-30 1.08478711e-29 4.27907133e-01] [1.30790724e-29 2.16957422e-29 2.62321384e-01] [3.33333333e-01 6.66666667e-01 5.46719939e-01] [3.33333333e-01 6.66666667e-01 7.20645669e-01] [3.33333333e-01 6.66666667e-01 2.43635222e-01] [3.33333333e-01 6.66666667e-01 8.92286552e-01] [3.33333333e-01 6.66666667e-01 7.26697061e-02] [6.66666667e-01 3.33333333e-01 5.68701444e-01] [6.66666667e-01 3.33333333e-01 2.89700769e-01] [6.66666667e-01 3.33333333e-01 1.19609796e-01] [8.62249235e-30 1.30174453e-29 8.44177167e-01] [0.00000000e+00 0.00000000e+00 1.17767940e-02] [3.88106701e-30 0.00000000e+00 6.74655548e-01] [0.00000000e+00 0.00000000e+00 1.79465222e-01] [0.00000000e+00 0.00000000e+00 5.10313048e-01] [2.45141018e-29 4.33914844e-29 3.43182881e-01] [3.33333333e-01 6.66666667e-01 8.04347445e-01] [3.33333333e-01 6.66666667e-01 9.76289697e-01] [3.33333333e-01 6.66666667e-01 6.31578548e-01] [3.33333333e-01 6.66666667e-01 3.85254456e-01] [3.33333333e-01 6.66666667e-01 1.55207412e-01] [6.66666667e-01 3.33333333e-01 4.73730257e-01] [6.66666667e-01 3.33333333e-01 2.07035560e-01] [6.66666667e-01 3.33333333e-01 3.68713911e-02]] cellpar = Cell([[3.3588087612972233, -2.7902117116949047e-17, 7.102285433445328e-16], [-1.6794043806486116, 2.908813713737148, 1.1123427092438248e-14], [5.846524222540793e-15, 1.3009022504255634e-13, 25.666011350208855]]) forces = [[ 1.22459421e-24 2.72482813e-23 5.37592042e-09] [ 7.41254712e-25 1.64935590e-23 3.25407902e-09] [ 8.20761047e-27 1.82626438e-25 3.60310871e-11] [-9.99212628e-25 -2.22346526e-23 -4.38675227e-09] [-9.03870405e-25 -2.01118990e-23 -3.96795552e-09] [-8.59130058e-25 -1.91163875e-23 -3.77154716e-09] [ 1.64737167e-25 3.66554457e-24 7.23189682e-10] [-5.92259847e-25 -1.31782943e-23 -2.59999743e-09] [ 4.16336095e-25 9.26383853e-24 1.82769908e-09] [-3.51060503e-24 -7.81140010e-23 -1.54114180e-08] [-4.94766726e-25 -1.10089879e-23 -2.17200646e-09] [ 5.70757281e-25 1.26998436e-23 2.50560201e-09] [-8.47090752e-26 -1.88419690e-24 -3.71745435e-10] [-8.98513311e-28 -1.99926990e-26 -3.94443809e-12] [ 1.03919764e-24 2.31230471e-23 4.56203677e-09] [ 1.37542112e-24 3.06043105e-23 6.03804461e-09] [ 1.88514295e-24 4.19460625e-23 8.27570339e-09] [ 3.97030474e-26 8.83427174e-25 1.74294816e-10] [-4.37794288e-25 -9.74130188e-24 -1.92189970e-09] [ 1.85426187e-25 4.12589318e-24 8.14013667e-10] [-2.62573821e-25 -5.84249482e-24 -1.15268875e-09] [ 1.12175311e-24 2.49599778e-23 4.92445203e-09] [-4.68669130e-25 -1.04282939e-23 -2.05743904e-09] [ 2.09944115e-25 4.67143830e-24 9.21646406e-10] [-7.84303534e-26 -1.74514326e-24 -3.44306166e-10] [ 7.16764088e-25 1.59486214e-23 3.14656615e-09] [ 1.43255322e-25 3.18755493e-24 6.28885230e-10] [-1.14954813e-24 -2.55784409e-23 -5.04647105e-09]] stress = [-5.26139047e-11 -5.26139047e-11 -6.00825151e-11 7.25090571e-25 -3.58647330e-25 6.24332397e-29] energy per atom = -9.626269589044876 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0