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 15:29:53 -67.418489 4.7202 BFGS: 1 15:29:53 -67.997373 3.4655 BFGS: 2 15:29:53 -68.632995 3.2964 BFGS: 3 15:29:53 -69.286227 3.3158 BFGS: 4 15:29:53 -69.937996 3.4316 BFGS: 5 15:29:53 -70.585230 3.8419 BFGS: 6 15:29:54 -71.232059 4.3432 BFGS: 7 15:29:54 -71.887234 4.8997 BFGS: 8 15:29:54 -72.559642 5.4790 BFGS: 9 15:29:54 -73.253755 6.0509 BFGS: 10 15:29:54 -73.971306 6.5686 BFGS: 11 15:29:54 -74.711922 6.9868 BFGS: 12 15:29:54 -75.471450 7.2374 BFGS: 13 15:29:54 -76.244815 7.2432 BFGS: 14 15:29:54 -77.031291 6.9274 BFGS: 15 15:29:54 -77.833323 6.2288 BFGS: 16 15:29:54 -78.660690 5.1512 BFGS: 17 15:29:54 -79.481855 4.4745 BFGS: 18 15:29:54 -80.320879 3.7312 BFGS: 19 15:29:54 -81.025619 3.5538 BFGS: 20 15:29:54 -81.620723 3.4903 BFGS: 21 15:29:54 -82.146270 3.4176 BFGS: 22 15:29:54 -82.627007 3.3384 BFGS: 23 15:29:54 -83.076913 3.2551 BFGS: 24 15:29:54 -83.503685 3.1674 BFGS: 25 15:29:54 -83.911613 3.0766 BFGS: 26 15:29:54 -84.303282 2.9829 BFGS: 27 15:29:54 -84.680277 2.8868 BFGS: 28 15:29:54 -85.043658 2.7883 BFGS: 29 15:29:54 -85.394160 2.6878 BFGS: 30 15:29:54 -85.732355 2.5856 BFGS: 31 15:29:54 -86.058665 2.4817 BFGS: 32 15:29:54 -86.373612 2.3810 BFGS: 33 15:29:54 -86.677362 2.3820 BFGS: 34 15:29:54 -86.969968 2.4287 BFGS: 35 15:29:55 -87.251521 2.4619 BFGS: 36 15:29:55 -87.522045 2.4814 BFGS: 37 15:29:55 -87.781546 2.4756 BFGS: 38 15:29:55 -88.029777 2.4688 BFGS: 39 15:29:55 -88.266742 2.4482 BFGS: 40 15:29:55 -88.492001 2.4103 BFGS: 41 15:29:55 -88.705057 2.3552 BFGS: 42 15:29:55 -88.905426 2.2825 BFGS: 43 15:29:55 -89.092607 2.1921 BFGS: 44 15:29:55 -89.266145 2.0839 BFGS: 45 15:29:55 -89.425970 1.9585 BFGS: 46 15:29:55 -89.571518 1.8169 BFGS: 47 15:29:55 -89.703033 1.6573 BFGS: 48 15:29:55 -89.821068 1.4818 BFGS: 49 15:29:55 -89.926945 1.2935 BFGS: 50 15:29:55 -90.022493 1.1945 BFGS: 51 15:29:55 -90.110496 1.3315 BFGS: 52 15:29:55 -90.194597 1.4630 BFGS: 53 15:29:55 -90.278746 1.5877 BFGS: 54 15:29:55 -90.366480 1.7054 BFGS: 55 15:29:56 -90.460524 1.8191 BFGS: 56 15:29:56 -90.562170 1.9186 BFGS: 57 15:29:56 -90.671692 2.0152 BFGS: 58 15:29:56 -90.788921 2.1057 BFGS: 59 15:29:56 -90.913248 2.1911 BFGS: 60 15:29:56 -91.044209 2.2681 BFGS: 61 15:29:56 -91.180223 2.4453 BFGS: 62 15:29:56 -91.320957 2.7235 BFGS: 63 15:29:56 -91.465934 3.0070 BFGS: 64 15:29:56 -91.614548 3.2986 BFGS: 65 15:29:56 -91.766385 3.5983 BFGS: 66 15:29:56 -91.920899 3.9059 BFGS: 67 15:29:56 -92.076407 4.2188 BFGS: 68 15:29:57 -92.233108 4.5373 BFGS: 69 15:29:57 -92.391179 4.8640 BFGS: 70 15:29:57 -92.550552 5.1990 BFGS: 71 15:29:57 -92.710632 5.5435 BFGS: 72 15:29:57 -92.871353 5.8938 BFGS: 73 15:29:57 -93.032887 6.2511 BFGS: 74 15:29:57 -93.195165 6.6144 BFGS: 75 15:29:58 -93.358720 6.9853 BFGS: 76 15:29:58 -93.522900 7.3635 BFGS: 77 15:29:58 -93.688652 7.7501 BFGS: 78 15:29:58 -93.854911 8.1457 BFGS: 79 15:29:58 -94.022987 8.5486 BFGS: 80 15:29:58 -94.191197 8.9604 BFGS: 81 15:29:58 -94.361404 9.3807 BFGS: 82 15:29:59 -94.532000 9.8100 BFGS: 83 15:29:59 -94.704427 10.2485 BFGS: 84 15:29:59 -94.878034 10.6975 BFGS: 85 15:29:59 -95.053128 11.1584 BFGS: 86 15:29:59 -95.228937 11.6307 BFGS: 87 15:29:59 -95.405917 12.1136 BFGS: 88 15:30:00 -95.583550 12.6093 BFGS: 89 15:30:00 -95.762067 13.1166 BFGS: 90 15:30:00 -95.941152 13.6364 BFGS: 91 15:30:00 -96.120459 14.1731 BFGS: 92 15:30:00 -96.299804 14.7277 BFGS: 93 15:30:00 -96.479547 15.3078 BFGS: 94 15:30:00 -96.659326 15.9169 BFGS: 95 15:30:01 -96.838739 16.5590 BFGS: 96 15:30:01 -97.015523 17.2698 BFGS: 97 15:30:01 -97.183183 18.0926 BFGS: 98 15:30:01 -97.351270 18.9334 BFGS: 99 15:30:01 -97.513269 19.7975 BFGS: 100 15:30:02 -97.708971 20.3603 BFGS: 101 15:30:02 -97.905826 20.9605 BFGS: 102 15:30:02 -98.109305 21.5208 BFGS: 103 15:30:02 -98.317379 22.0899 BFGS: 104 15:30:02 -98.530366 22.6378 BFGS: 105 15:30:03 -98.747635 23.1883 BFGS: 106 15:30:03 -98.968872 23.7320 BFGS: 107 15:30:03 -99.193644 24.2810 BFGS: 108 15:30:03 -99.426299 24.7972 BFGS: 109 15:30:03 -99.640659 25.0666 BFGS: 110 15:30:04 -99.892523 25.5274 BFGS: 111 15:30:04 -100.148056 26.0682 BFGS: 112 15:30:04 -100.438780 26.0479 BFGS: 113 15:30:04 -100.719689 26.3778 BFGS: 114 15:30:04 -101.008465 26.9656 BFGS: 115 15:30:05 -101.289679 27.7522 BFGS: 116 15:30:05 -101.604258 28.0715 BFGS: 117 15:30:05 -101.915267 28.5687 BFGS: 118 15:30:05 -102.259292 27.4927 BFGS: 119 15:30:05 -102.593067 27.7749 BFGS: 120 15:30:06 -102.927283 27.3978 BFGS: 121 15:30:06 -103.272971 27.7587 BFGS: 122 15:30:06 -103.619320 28.1168 BFGS: 123 15:30:06 -103.966725 28.4856 BFGS: 124 15:30:06 -104.315833 28.8509 BFGS: 125 15:30:07 -104.667462 29.2154 BFGS: 126 15:30:07 -105.024943 29.6018 BFGS: 127 15:30:07 -105.392211 29.9872 BFGS: 128 15:30:08 -105.785541 30.3347 BFGS: 129 15:30:08 -106.207676 30.1241 BFGS: 130 15:30:08 -106.635457 29.9570 BFGS: 131 15:30:08 -107.065691 29.8037 BFGS: 132 15:30:08 -107.495707 29.6643 BFGS: 133 15:30:08 -107.924303 29.5284 BFGS: 134 15:30:09 -108.351801 29.3953 BFGS: 135 15:30:09 -108.776918 29.2640 BFGS: 136 15:30:09 -109.199814 29.1253 BFGS: 137 15:30:09 -109.620611 28.9761 BFGS: 138 15:30:10 -110.039047 28.8114 BFGS: 139 15:30:10 -110.455746 28.6456 BFGS: 140 15:30:10 -110.870373 28.4573 BFGS: 141 15:30:10 -111.283471 28.2865 BFGS: 142 15:30:11 -111.693698 28.0652 BFGS: 143 15:30:11 -112.102756 27.8806 BFGS: 144 15:30:11 -112.509027 27.6315 BFGS: 145 15:30:11 -112.914193 27.4251 BFGS: 146 15:30:11 -113.316868 27.1621 BFGS: 147 15:30:11 -113.718382 26.9387 BFGS: 148 15:30:11 -114.117755 26.6456 BFGS: 149 15:30:11 -114.516400 26.4334 BFGS: 150 15:30:11 -114.912861 26.0680 BFGS: 151 15:30:11 -115.309595 25.9245 BFGS: 152 15:30:11 -115.703530 25.4760 BFGS: 153 15:30:11 -116.098127 25.2864 BFGS: 154 15:30:11 -116.491219 24.9158 BFGS: 155 15:30:11 -116.884099 24.6319 BFGS: 156 15:30:11 -117.276513 24.2943 BFGS: 157 15:30:11 -117.668881 23.9739 BFGS: 158 15:30:12 -118.061468 23.6397 BFGS: 159 15:30:12 -118.454463 23.3035 BFGS: 160 15:30:12 -118.847621 22.9624 BFGS: 161 15:30:12 -119.241105 22.6050 BFGS: 162 15:30:12 -119.635424 22.2670 BFGS: 163 15:30:12 -120.032408 21.8809 BFGS: 164 15:30:12 -120.373318 20.3141 BFGS: 165 15:30:12 -120.807175 20.4221 BFGS: 166 15:30:12 -121.226725 20.2314 BFGS: 167 15:30:12 -121.648861 20.0323 BFGS: 168 15:30:12 -122.073543 19.8105 BFGS: 169 15:30:12 -122.502205 19.6100 BFGS: 170 15:30:12 -122.933266 19.3968 BFGS: 171 15:30:12 -123.367309 19.1910 BFGS: 172 15:30:12 -123.803518 18.9878 BFGS: 173 15:30:12 -124.241587 18.7710 BFGS: 174 15:30:12 -124.680877 18.5526 BFGS: 175 15:30:12 -125.121532 18.3279 BFGS: 176 15:30:12 -125.563032 18.0999 BFGS: 177 15:30:12 -126.005311 17.8604 BFGS: 178 15:30:12 -126.447600 17.6081 BFGS: 179 15:30:12 -126.890060 17.3470 BFGS: 180 15:30:12 -127.332391 17.0734 BFGS: 181 15:30:12 -127.774887 16.9718 BFGS: 182 15:30:12 -128.216370 17.3413 BFGS: 183 15:30:12 -128.657613 17.7174 BFGS: 184 15:30:12 -129.097723 18.0951 BFGS: 185 15:30:13 -129.537813 18.4962 BFGS: 186 15:30:13 -129.976224 18.8680 BFGS: 187 15:30:13 -130.414610 19.3133 BFGS: 188 15:30:13 -130.852277 19.6711 BFGS: 189 15:30:13 -131.288346 20.1521 BFGS: 190 15:30:13 -131.724676 20.5226 BFGS: 191 15:30:13 -132.158508 20.9978 BFGS: 192 15:30:13 -132.593382 21.4039 BFGS: 193 15:30:13 -133.025052 21.8806 BFGS: 194 15:30:13 -133.458154 22.3130 BFGS: 195 15:30:13 -133.888219 22.7975 BFGS: 196 15:30:13 -134.319474 23.2506 BFGS: 197 15:30:13 -134.749042 23.7500 BFGS: 198 15:30:13 -135.178016 24.2180 BFGS: 199 15:30:13 -135.605767 24.7459 BFGS: 200 15:30:13 -136.032858 25.2090 BFGS: 201 15:30:13 -136.458764 25.7860 BFGS: 202 15:30:13 -136.884266 26.2290 BFGS: 203 15:30:13 -137.308342 26.8571 BFGS: 204 15:30:13 -137.731877 27.3129 BFGS: 205 15:30:13 -138.154230 27.9341 BFGS: 206 15:30:13 -138.576195 28.4504 BFGS: 207 15:30:13 -138.996953 29.0576 BFGS: 208 15:30:13 -139.417507 29.6183 BFGS: 209 15:30:13 -139.837503 30.2330 BFGS: 210 15:30:13 -140.256991 30.8242 BFGS: 211 15:30:14 -140.676104 31.4609 BFGS: 212 15:30:14 -141.094921 32.0764 BFGS: 213 15:30:14 -141.512821 32.7381 BFGS: 214 15:30:14 -141.931482 33.3710 BFGS: 215 15:30:14 -142.349081 34.0776 BFGS: 216 15:30:14 -142.768572 34.7184 BFGS: 217 15:30:14 -143.185399 35.4597 BFGS: 218 15:30:14 -143.604664 36.1273 BFGS: 219 15:30:14 -144.020789 36.8735 BFGS: 220 15:30:14 -144.439823 37.5956 BFGS: 221 15:30:14 -144.855132 38.3319 BFGS: 222 15:30:14 -145.274236 39.1289 BFGS: 223 15:30:14 -145.687900 39.8097 BFGS: 224 15:30:14 -146.107866 40.7488 BFGS: 225 15:30:14 -146.518996 41.3321 BFGS: 226 15:30:14 -146.936236 42.3174 BFGS: 227 15:30:14 -147.347992 43.5084 BFGS: 228 15:30:14 -147.760444 44.5180 BFGS: 229 15:30:14 -148.171075 45.7814 BFGS: 230 15:30:14 -148.579189 46.8094 BFGS: 231 15:30:14 -148.987875 48.0704 BFGS: 232 15:30:14 -149.392575 49.1399 BFGS: 233 15:30:14 -149.798551 50.3470 BFGS: 234 15:30:14 -150.200169 51.5169 BFGS: 235 15:30:14 -150.602133 52.6027 BFGS: 236 15:30:15 -151.001188 53.9273 BFGS: 237 15:30:15 -151.398199 54.8482 BFGS: 238 15:30:15 -151.795481 56.2644 BFGS: 239 15:30:15 -152.191515 57.3347 BFGS: 240 15:30:15 -152.585820 58.5080 BFGS: 241 15:30:15 -152.978046 59.6955 BFGS: 242 15:30:15 -153.368585 60.7590 BFGS: 243 15:30:15 -153.757764 61.9854 BFGS: 244 15:30:15 -154.145233 63.0081 BFGS: 245 15:30:15 -154.531652 64.1833 BFGS: 246 15:30:15 -154.917194 65.2348 BFGS: 247 15:30:15 -155.301515 66.3388 BFGS: 248 15:30:15 -155.686235 67.4857 BFGS: 249 15:30:15 -156.069025 68.6391 BFGS: 250 15:30:15 -156.453767 69.7056 BFGS: 251 15:30:15 -156.835341 70.8667 BFGS: 252 15:30:15 -157.219979 71.8641 BFGS: 253 15:30:15 -157.602087 72.9840 BFGS: 254 15:30:15 -157.986050 73.9613 BFGS: 255 15:30:15 -158.369387 75.0295 BFGS: 256 15:30:15 -158.753634 75.9782 BFGS: 257 15:30:16 -159.137737 76.9847 BFGS: 258 15:30:16 -159.522216 77.9371 BFGS: 259 15:30:16 -159.906891 78.8656 BFGS: 260 15:30:16 -160.292364 79.8200 BFGS: 261 15:30:16 -160.678080 80.7162 BFGS: 262 15:30:16 -161.064337 81.6504 BFGS: 263 15:30:16 -161.450141 82.5160 BFGS: 264 15:30:16 -161.836372 83.4181 BFGS: 265 15:30:16 -162.222430 84.3087 BFGS: 266 15:30:16 -162.608387 85.2021 BFGS: 267 15:30:16 -162.993855 86.0827 BFGS: 268 15:30:16 -163.379070 86.9673 BFGS: 269 15:30:16 -163.763576 87.8348 BFGS: 270 15:30:16 -164.147835 88.7110 BFGS: 271 15:30:16 -164.531109 89.5613 BFGS: 272 15:30:16 -164.914245 90.4314 BFGS: 273 15:30:16 -165.295942 91.2577 BFGS: 274 15:30:16 -165.677657 92.0938 BFGS: 275 15:30:16 -166.058023 92.9316 BFGS: 276 15:30:16 -166.437730 93.7544 BFGS: 277 15:30:16 -166.815994 94.5622 BFGS: 278 15:30:16 -167.193159 95.3744 BFGS: 279 15:30:16 -167.568253 96.1387 BFGS: 280 15:30:17 -167.941632 96.9501 BFGS: 281 15:30:17 -168.312767 97.6654 BFGS: 282 15:30:17 -168.681287 98.4443 BFGS: 283 15:30:17 -169.047167 99.1331 BFGS: 284 15:30:17 -169.409052 99.8344 BFGS: 285 15:30:17 -169.768175 100.5034 BFGS: 286 15:30:17 -170.121938 101.1045 BFGS: 287 15:30:17 -170.473098 101.7588 BFGS: 288 15:30:17 -170.817959 102.2367 BFGS: 289 15:30:17 -171.160568 102.8727 BFGS: 290 15:30:17 -171.496344 103.2412 BFGS: 291 15:30:17 -171.830512 103.8269 BFGS: 292 15:30:17 -172.158404 104.1321 BFGS: 293 15:30:17 -172.484993 104.6343 BFGS: 294 15:30:17 -172.806426 104.8936 BFGS: 295 15:30:17 -173.126943 105.3410 BFGS: 296 15:30:18 -173.443432 105.5254 BFGS: 297 15:30:18 -173.759378 105.9786 BFGS: 298 15:30:18 -174.072181 106.0589 BFGS: 299 15:30:18 -174.384079 106.5269 BFGS: 300 15:30:18 -174.694641 106.5599 BFGS: 301 15:30:18 -175.002703 106.9477 BFGS: 302 15:30:18 -175.311384 107.1032 BFGS: 303 15:30:18 -175.616715 107.3095 BFGS: 304 15:30:18 -175.923570 107.6235 BFGS: 305 15:30:18 -176.227005 107.6614 BFGS: 306 15:30:18 -176.532424 108.1371 BFGS: 307 15:30:18 -176.834785 108.0299 BFGS: 308 15:30:18 -177.139011 108.5732 BFGS: 309 15:30:18 -177.441423 108.5156 BFGS: 310 15:30:18 -177.744518 108.9351 BFGS: 311 15:30:18 -178.047590 109.0247 BFGS: 312 15:30:18 -178.350693 109.3440 BFGS: 313 15:30:18 -178.654482 109.4878 BFGS: 314 15:30:18 -178.958215 109.8150 BFGS: 315 15:30:18 -179.262444 109.9110 BFGS: 316 15:30:18 -179.567021 110.2919 BFGS: 317 15:30:18 -179.871860 110.3589 BFGS: 318 15:30:18 -180.177233 110.7659 BFGS: 319 15:30:18 -180.482911 110.7770 BFGS: 320 15:30:18 -180.788705 111.1846 BFGS: 321 15:30:18 -181.094776 111.2119 BFGS: 322 15:30:19 -181.401022 111.4779 BFGS: 323 15:30:19 -181.707042 111.6576 BFGS: 324 15:30:19 -182.014130 111.6801 BFGS: 325 15:30:19 -182.320007 111.9949 BFGS: 326 15:30:19 -182.627740 111.9375 BFGS: 327 15:30:19 -182.934931 112.1318 BFGS: 328 15:30:19 -183.243135 112.1975 BFGS: 329 15:30:19 -183.552370 112.1871 BFGS: 330 15:30:19 -183.861025 112.3664 BFGS: 331 15:30:19 -184.171898 112.2860 BFGS: 332 15:30:19 -184.482638 112.4082 BFGS: 333 15:30:19 -184.795207 112.3686 BFGS: 334 15:30:19 -185.108921 112.4196 BFGS: 335 15:30:19 -185.423021 112.4003 BFGS: 336 15:30:19 -185.738774 112.4165 BFGS: 337 15:30:19 -186.055679 112.4028 BFGS: 338 15:30:19 -186.374510 112.3668 BFGS: 339 15:30:19 -186.694664 112.3684 BFGS: 340 15:30:19 -187.016808 112.3368 BFGS: 341 15:30:19 -187.340278 112.3204 BFGS: 342 15:30:19 -187.665797 112.2940 BFGS: 343 15:30:19 -187.992288 112.2598 BFGS: 344 15:30:19 -188.320455 112.2410 BFGS: 345 15:30:19 -188.650128 112.1996 BFGS: 346 15:30:19 -188.980265 112.1680 BFGS: 347 15:30:20 -189.313302 112.1456 BFGS: 348 15:30:20 -189.645897 112.0875 BFGS: 349 15:30:20 -189.981867 112.0907 BFGS: 350 15:30:20 -190.317329 112.0125 BFGS: 351 15:30:20 -190.655335 112.0191 BFGS: 352 15:30:20 -190.993938 111.9560 BFGS: 353 15:30:20 -191.333928 111.9259 BFGS: 354 15:30:20 -191.675425 111.9015 BFGS: 355 15:30:20 -192.016974 111.8500 BFGS: 356 15:30:20 -192.360177 111.8537 BFGS: 357 15:30:20 -192.703512 111.7907 BFGS: 358 15:30:20 -193.048430 111.8103 BFGS: 359 15:30:20 -193.393534 111.7344 BFGS: 360 15:30:20 -193.739660 111.7689 BFGS: 361 15:30:20 -194.086143 111.6952 BFGS: 362 15:30:20 -194.433140 111.7349 BFGS: 363 15:30:20 -194.780584 111.6653 BFGS: 364 15:30:20 -195.128093 111.7087 BFGS: 365 15:30:20 -195.476062 111.6460 BFGS: 366 15:30:20 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BFGS: 467 15:30:30 -232.329212 85.7094 BFGS: 468 15:30:30 -232.720585 84.9720 BFGS: 469 15:30:31 -233.111229 84.2258 BFGS: 470 15:30:31 -233.501460 83.4781 BFGS: 471 15:30:31 -233.890899 82.7223 BFGS: 472 15:30:31 -234.279890 81.9588 BFGS: 473 15:30:31 -234.668004 81.1925 BFGS: 474 15:30:31 -235.055557 80.4210 BFGS: 475 15:30:31 -235.442199 79.6356 BFGS: 476 15:30:31 -235.827937 78.8588 BFGS: 477 15:30:31 -236.212825 78.0718 BFGS: 478 15:30:31 -236.596967 77.2842 BFGS: 479 15:30:32 -236.980309 76.4905 BFGS: 480 15:30:32 -237.362865 75.6942 BFGS: 481 15:30:32 -237.744641 74.8943 BFGS: 482 15:30:32 -238.125664 74.0910 BFGS: 483 15:30:32 -238.505991 73.2857 BFGS: 484 15:30:32 -238.885945 72.4771 BFGS: 485 15:30:32 -239.266395 71.6670 BFGS: 486 15:30:32 -239.646169 70.8503 BFGS: 487 15:30:32 -240.025732 70.0372 BFGS: 488 15:30:32 -240.404977 69.2236 BFGS: 489 15:30:32 -240.784197 68.4061 BFGS: 490 15:30:32 -241.163478 67.5874 BFGS: 491 15:30:32 -241.543067 66.7696 BFGS: 492 15:30:32 -241.923373 65.9519 BFGS: 493 15:30:32 -242.304877 65.1329 BFGS: 494 15:30:33 -242.687295 64.3115 BFGS: 495 15:30:33 -243.071348 63.4947 BFGS: 496 15:30:33 -243.457090 62.6767 BFGS: 497 15:30:33 -243.845189 61.8616 BFGS: 498 15:30:34 -244.235871 61.0471 BFGS: 499 15:30:34 -244.632331 60.2342 BFGS: 500 15:30:34 -245.039455 59.4142 BFGS: 501 15:30:34 -245.457671 58.5781 BFGS: 502 15:30:34 -245.892266 57.7301 BFGS: 503 15:30:35 -246.349722 56.8551 BFGS: 504 15:30:35 -246.839011 55.9442 BFGS: 505 15:30:35 -247.372931 54.9812 BFGS: 506 15:30:35 -247.970720 53.9452 BFGS: 507 15:30:35 -248.660774 52.8056 BFGS: 508 15:30:36 -249.407383 51.6386 BFGS: 509 15:30:36 -250.194062 50.4712 BFGS: 510 15:30:36 -251.000754 49.2984 BFGS: 511 15:30:36 -251.758802 48.1377 BFGS: 512 15:30:36 -252.338017 47.4004 BFGS: 513 15:30:36 -252.715217 46.6375 BFGS: 514 15:30:36 -253.032605 46.1757 BFGS: 515 15:30:36 -253.287711 45.7041 BFGS: 516 15:30:37 -253.526248 44.7603 BFGS: 517 15:30:37 -253.737888 43.9147 BFGS: 518 15:30:37 -253.942519 42.2973 BFGS: 519 15:30:37 -254.115640 41.1270 BFGS: 520 15:30:37 -254.270337 39.8030 BFGS: 521 15:30:38 -254.403892 39.4043 BFGS: 522 15:30:38 -254.582514 39.2819 BFGS: 523 15:30:38 -254.834319 38.8962 BFGS: 524 15:30:38 -255.079268 38.3559 BFGS: 525 15:30:38 -255.322249 37.7875 BFGS: 526 15:30:38 -255.564235 37.1735 BFGS: 527 15:30:39 -255.803457 36.5618 BFGS: 528 15:30:39 -256.040770 35.9231 BFGS: 529 15:30:39 -256.274853 35.4495 BFGS: 530 15:30:39 -256.506177 35.0043 BFGS: 531 15:30:39 -256.733931 34.5866 BFGS: 532 15:30:39 -256.958488 34.1372 BFGS: 533 15:30:40 -257.179489 33.6912 BFGS: 534 15:30:40 -257.397034 33.2241 BFGS: 535 15:30:40 -257.610826 32.7535 BFGS: 536 15:30:41 -257.820865 32.2725 BFGS: 537 15:30:41 -258.027160 31.7836 BFGS: 538 15:30:41 -258.229747 31.2864 BFGS: 539 15:30:41 -258.428671 30.7818 BFGS: 540 15:30:41 -258.623990 30.2700 BFGS: 541 15:30:42 -258.815769 29.7518 BFGS: 542 15:30:42 -259.004078 29.2276 BFGS: 543 15:30:42 -259.188992 28.6981 BFGS: 544 15:30:42 -259.370590 28.1638 BFGS: 545 15:30:43 -259.548965 27.6252 BFGS: 546 15:30:43 -259.724201 27.0829 BFGS: 547 15:30:43 -259.896384 26.5377 BFGS: 548 15:30:43 -260.065602 25.9898 BFGS: 549 15:30:43 -260.231947 25.4401 BFGS: 550 15:30:44 -260.396058 24.8889 BFGS: 551 15:30:44 -260.557315 24.3386 BFGS: 552 15:30:44 -260.716305 23.7867 BFGS: 553 15:30:44 -260.873042 23.2338 BFGS: 554 15:30:44 -261.028064 22.6915 BFGS: 555 15:30:45 -261.180721 22.1429 BFGS: 556 15:30:45 -261.331370 21.5944 BFGS: 557 15:30:45 -261.480172 21.0496 BFGS: 558 15:30:45 -261.627468 20.5072 BFGS: 559 15:30:45 -261.773239 19.9688 BFGS: 560 15:30:46 -261.917831 19.4342 BFGS: 561 15:30:46 -262.061330 18.9037 BFGS: 562 15:30:46 -262.203979 18.3782 BFGS: 563 15:30:46 -262.346009 17.8584 BFGS: 564 15:30:46 -262.487656 17.3439 BFGS: 565 15:30:46 -262.629272 16.8369 BFGS: 566 15:30:47 -262.771502 16.3361 BFGS: 567 15:30:47 -262.916973 15.8620 BFGS: 568 15:30:47 -263.064169 15.3807 BFGS: 569 15:30:47 -263.214819 14.9089 BFGS: 570 15:30:47 -263.370693 14.4496 BFGS: 571 15:30:47 -263.533765 13.9776 BFGS: 572 15:30:47 -263.706491 13.5547 BFGS: 573 15:30:48 -263.890878 13.1159 BFGS: 574 15:30:48 -264.090307 12.6721 BFGS: 575 15:30:48 -264.309164 12.2212 BFGS: 576 15:30:48 -264.553162 11.7628 BFGS: 577 15:30:48 -264.829802 11.2912 BFGS: 578 15:30:48 -265.147892 10.8091 BFGS: 579 15:30:48 -265.515416 10.2820 BFGS: 580 15:30:49 -265.931064 9.6552 BFGS: 581 15:30:49 -266.313693 9.0369 BFGS: 582 15:30:49 -266.552301 8.3823 BFGS: 583 15:30:49 -266.618539 8.4580 BFGS: 584 15:30:49 -266.796934 8.7136 BFGS: 585 15:30:49 -266.933840 8.4697 BFGS: 586 15:30:49 -267.029868 7.7911 BFGS: 587 15:30:49 -267.184448 5.9076 BFGS: 588 15:30:49 -267.294091 5.7598 BFGS: 589 15:30:49 -267.449318 5.4738 BFGS: 590 15:30:49 -267.511662 5.8687 BFGS: 591 15:30:49 -267.579998 6.0235 BFGS: 592 15:30:49 -267.626367 4.9720 BFGS: 593 15:30:49 -267.672547 4.5004 BFGS: 594 15:30:49 -267.702850 3.4939 BFGS: 595 15:30:49 -267.720413 3.0412 BFGS: 596 15:30:50 -267.730752 2.5825 BFGS: 597 15:30:50 -267.738139 2.4628 BFGS: 598 15:30:50 -267.740468 2.4824 BFGS: 599 15:30:50 -267.741726 2.3377 BFGS: 600 15:30:50 -267.742662 2.2146 BFGS: 601 15:30:50 -267.743826 2.0422 BFGS: 602 15:30:50 -267.745177 2.1942 BFGS: 603 15:30:50 -267.746816 2.3111 BFGS: 604 15:30:50 -267.749007 2.3676 BFGS: 605 15:30:50 -267.752764 2.3499 BFGS: 606 15:30:51 -267.759553 2.2649 BFGS: 607 15:30:51 -267.769641 2.9978 BFGS: 608 15:30:51 -267.778974 3.3479 BFGS: 609 15:30:51 -267.783059 3.0001 BFGS: 610 15:30:51 -267.784046 2.4991 BFGS: 611 15:30:51 -267.784361 2.2249 BFGS: 612 15:30:51 -267.784619 2.2964 BFGS: 613 15:30:51 -267.784912 2.3552 BFGS: 614 15:30:51 -267.785424 2.4190 BFGS: 615 15:30:51 -267.786537 2.4924 BFGS: 616 15:30:52 -267.789320 2.5781 BFGS: 617 15:30:52 -267.793463 2.6105 BFGS: 618 15:30:52 -267.797975 2.5984 BFGS: 619 15:30:52 -267.802811 2.5612 BFGS: 620 15:30:52 -267.807877 2.5076 BFGS: 621 15:30:52 -267.813089 2.4422 BFGS: 622 15:30:52 -267.818393 2.3677 BFGS: 623 15:30:52 -267.823729 2.2864 BFGS: 624 15:30:52 -267.829056 2.1980 BFGS: 625 15:30:52 -267.834275 2.1094 BFGS: 626 15:30:52 -267.839425 2.0142 BFGS: 627 15:30:52 -267.844457 1.9137 BFGS: 628 15:30:52 -267.849333 1.8091 BFGS: 629 15:30:53 -267.854028 1.7012 BFGS: 630 15:30:53 -267.858519 1.5904 BFGS: 631 15:30:53 -267.862785 1.4770 BFGS: 632 15:30:53 -267.866811 1.3612 BFGS: 633 15:30:53 -267.870581 1.2432 BFGS: 634 15:30:53 -267.874082 1.1231 BFGS: 635 15:30:53 -267.877302 1.0009 BFGS: 636 15:30:53 -267.880228 0.8766 BFGS: 637 15:30:53 -267.882851 0.7503 BFGS: 638 15:30:53 -267.885159 0.6219 BFGS: 639 15:30:53 -267.887143 0.4914 BFGS: 640 15:30:53 -267.888793 0.3589 BFGS: 641 15:30:53 -267.890096 0.2417 BFGS: 642 15:30:54 -267.891042 0.1958 BFGS: 643 15:30:54 -267.891617 0.1650 BFGS: 644 15:30:54 -267.891808 0.1937 BFGS: 645 15:30:54 -267.891814 0.1953 BFGS: 646 15:30:54 -267.891879 0.2196 BFGS: 647 15:30:54 -267.891906 0.2219 BFGS: 648 15:30:54 -267.892048 0.2246 BFGS: 649 15:30:54 -267.892293 0.2195 BFGS: 650 15:30:54 -267.893002 0.3732 BFGS: 651 15:30:54 -267.895063 0.7417 BFGS: 652 15:30:54 -267.896819 0.9904 BFGS: 653 15:30:54 -267.898733 1.1834 BFGS: 654 15:30:55 -267.900607 1.3794 BFGS: 655 15:30:55 -267.902470 1.5775 BFGS: 656 15:30:55 -267.904254 1.7773 BFGS: 657 15:30:55 -267.905908 1.9826 BFGS: 658 15:30:55 -267.908729 1.8524 BFGS: 659 15:30:55 -267.911245 1.8005 BFGS: 660 15:30:56 -267.913992 1.7653 BFGS: 661 15:30:56 -267.917207 1.7242 BFGS: 662 15:30:56 -267.921653 1.6426 BFGS: 663 15:30:56 -267.926812 1.5879 BFGS: 664 15:30:56 -267.935076 1.4739 BFGS: 665 15:30:57 -267.942864 1.4444 BFGS: 666 15:30:57 -267.951925 1.4529 BFGS: 667 15:30:57 -267.964541 1.4860 BFGS: 668 15:30:57 -267.978077 1.5170 BFGS: 669 15:30:57 -267.993646 1.5574 BFGS: 670 15:30:57 -268.012601 1.6123 BFGS: 671 15:30:58 -268.033768 1.6599 BFGS: 672 15:30:58 -268.060339 1.7363 BFGS: 673 15:30:58 -268.090350 1.8125 BFGS: 674 15:30:58 -268.124547 1.8916 BFGS: 675 15:30:58 -268.163062 1.9688 BFGS: 676 15:30:59 -268.206434 2.0429 BFGS: 677 15:30:59 -268.254615 2.1073 BFGS: 678 15:30:59 -268.303221 2.1443 BFGS: 679 15:30:59 -268.366880 2.2236 BFGS: 680 15:30:59 -268.432962 2.2747 BFGS: 681 15:31:00 -268.509230 2.3294 BFGS: 682 15:31:00 -268.585824 2.3535 BFGS: 683 15:31:00 -268.674900 2.3826 BFGS: 684 15:31:00 -268.768603 2.3961 BFGS: 685 15:31:00 -268.872026 2.4009 BFGS: 686 15:31:00 -268.984945 2.3959 BFGS: 687 15:31:00 -269.094012 2.3582 BFGS: 688 15:31:00 -269.226447 2.3302 BFGS: 689 15:31:01 -269.363521 2.3171 BFGS: 690 15:31:01 -269.508975 2.3427 BFGS: 691 15:31:01 -269.663283 2.3629 BFGS: 692 15:31:01 -269.823836 2.3762 BFGS: 693 15:31:01 -269.997721 2.3830 BFGS: 694 15:31:01 -270.181148 2.5297 BFGS: 695 15:31:01 -270.378043 2.7511 BFGS: 696 15:31:02 -270.592432 2.9635 BFGS: 697 15:31:02 -270.836840 3.1713 BFGS: 698 15:31:02 -271.138074 3.3553 BFGS: 699 15:31:02 -271.570217 3.5021 BFGS: 700 15:31:02 -271.715325 3.6060 BFGS: 701 15:31:02 -271.787708 3.7207 BFGS: 702 15:31:02 -271.856444 3.8487 BFGS: 703 15:31:02 -271.928605 3.9827 BFGS: 704 15:31:03 -272.005341 4.1152 BFGS: 705 15:31:03 -272.085398 4.2423 BFGS: 706 15:31:03 -272.169337 4.3610 BFGS: 707 15:31:03 -272.256653 4.4678 BFGS: 708 15:31:03 -272.346971 4.5633 BFGS: 709 15:31:03 -272.440116 4.6337 BFGS: 710 15:31:03 -272.535979 4.6738 BFGS: 711 15:31:03 -272.634897 4.6742 BFGS: 712 15:31:04 -272.736456 4.6199 BFGS: 713 15:31:04 -272.840224 4.4915 BFGS: 714 15:31:04 -272.946048 4.2571 BFGS: 715 15:31:04 -273.052786 3.8735 BFGS: 716 15:31:04 -273.156977 3.2855 BFGS: 717 15:31:04 -273.253588 2.4187 BFGS: 718 15:31:04 -273.330458 1.2595 BFGS: 719 15:31:05 -273.380394 0.6172 BFGS: 720 15:31:05 -273.391887 1.0731 BFGS: 721 15:31:05 -273.393751 0.6919 BFGS: 722 15:31:05 -273.394892 0.1885 BFGS: 723 15:31:05 -273.394946 0.1908 BFGS: 724 15:31:05 -273.395096 0.1758 BFGS: 725 15:31:05 -273.395237 0.2033 BFGS: 726 15:31:05 -273.395515 0.2172 BFGS: 727 15:31:06 -273.395836 0.1400 BFGS: 728 15:31:06 -273.395955 0.0546 BFGS: 729 15:31:06 -273.395971 0.0125 BFGS: 730 15:31:06 -273.395972 0.0030 BFGS: 731 15:31:06 -273.395972 0.0010 BFGS: 732 15:31:06 -273.395972 0.0001 BFGS: 733 15:31:06 -273.395972 0.0000 BFGS: 734 15:31:06 -273.395972 0.0000 BFGS: 735 15:31:06 -273.395972 0.0000 BFGS: 736 15:31:07 -273.395972 0.0000 BFGS: 737 15:31:07 -273.395972 0.0000 BFGS: 738 15:31:07 -273.395972 0.0000 BFGS: 739 15:31:07 -273.395972 0.0000 BFGS: 740 15:31:07 -273.395972 0.0000 BFGS: 741 15:31:07 -273.395972 0.0000 Minimization converged after 741 steps. Maximum force component: 4.503000881162866e-09 eV/Angstrom Maximum stress component: 6.186517482082025e-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 = [[0.00000000e+00 0.00000000e+00 1.09419293e-01] [2.55128691e-29 0.00000000e+00 2.78572468e-01] [0.00000000e+00 1.49142040e-28 4.47728375e-01] [0.00000000e+00 0.00000000e+00 7.19650708e-01] [3.67162727e-29 0.00000000e+00 2.94237637e-02] [3.33333333e-01 6.66666667e-01 2.22187881e-01] [3.33333333e-01 6.66666667e-01 3.34957305e-01] [3.33333333e-01 6.66666667e-01 5.04212109e-01] [3.33333333e-01 6.66666667e-01 5.33078224e-02] [6.66666667e-01 3.33333333e-01 7.76155890e-01] [6.66666667e-01 3.33333333e-01 3.91342390e-01] [6.66666667e-01 3.33333333e-01 1.65802592e-01] [1.69992464e-28 0.00000000e+00 9.99068430e-01] [6.00947420e-29 0.00000000e+00 6.89012533e-01] [0.00000000e+00 0.00000000e+00 7.93133851e-02] [0.00000000e+00 0.00000000e+00 4.17567054e-01] [1.16558722e-29 0.00000000e+00 2.48412246e-01] [3.33333333e-01 6.66666667e-01 9.70327502e-01] [3.33333333e-01 6.66666667e-01 4.73973735e-01] [3.33333333e-01 6.66666667e-01 3.04796840e-01] [3.33333333e-01 6.66666667e-01 1.92027203e-01] [6.66666667e-01 3.33333333e-01 3.61181914e-01] [6.66666667e-01 3.33333333e-01 1.35642230e-01] [6.66666667e-01 3.33333333e-01 7.45916332e-01]] cellpar = Cell([[2.1010102166307867, -5.534523944488549e-17, -7.1546724388122e-15], [-1.0505051083153933, 1.819528221212864, 6.351408736558586e-15], [-5.99470513540344e-14, 3.927350718914155e-14, 70.07073866556574]]) forces = [[-3.45159856e-25 2.26127577e-25 4.03450762e-10] [-9.45076269e-25 6.19154050e-25 1.10467806e-09] [-2.64197161e-24 1.73085229e-24 3.08814026e-09] [ 5.59898778e-26 -3.66810180e-26 -6.54452889e-11] [ 3.06115357e-25 -2.00547373e-25 -3.57811247e-10] [-6.95137264e-25 4.55410793e-25 8.12524899e-10] [ 1.65070519e-26 -1.08143738e-26 -1.92947158e-11] [-5.57261623e-25 3.65082250e-25 6.51371670e-10] [-9.25911076e-25 6.06598231e-25 1.08227630e-09] [ 1.08446374e-24 -7.10471885e-25 -1.26760489e-09] [-1.52615533e-24 9.99841866e-25 1.78388422e-09] [ 2.30093651e-25 -1.50743585e-25 -2.68952664e-10] [ 2.43189500e-25 -1.59322387e-25 -2.84258731e-10] [-2.90694190e-26 1.90443237e-26 3.39792255e-11] [ 8.86262435e-25 -5.80622956e-25 -1.03593191e-09] [ 3.85242028e-24 -2.52386244e-24 -4.50300088e-09] [ 8.18019894e-25 -5.35914769e-25 -9.56164764e-10] [ 3.73317037e-26 -2.44573653e-26 -4.36361755e-11] [ 1.23501155e-24 -8.09101262e-25 -1.44357678e-09] [ 2.63252321e-25 -1.72466229e-25 -3.07709623e-10] [ 1.06975833e-24 -7.00837924e-25 -1.25041623e-09] [-3.75715042e-25 2.46144674e-25 4.39164728e-10] [-9.45585116e-25 6.19490003e-25 1.10526380e-09] [-1.11137758e-24 7.28103196e-25 1.29906903e-09]] stress = [ 6.18651748e-11 6.18651748e-11 2.31585559e-12 -3.74383366e-26 5.94850024e-26 -2.14780497e-26] energy per atom = -11.391498817340862 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0