element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP40_186_3a7b_3a7b 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7991', '16.338712', '0.13749776', '0.28749788', '0.43749901', '0.40000844', '0.099995133', '0.25000262', '0.087496755', '0.6874978', '0.23749748', '0.83749806', '0.38749854', '0.98748384', '0.5375145', '0.94999827', '0.34999735', '0.80000427', '0.19999984', '0.65000667', '0.05000332', '0.50000247'] 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.13749776] [0. 0. 0.28749788] [0. 0. 0.43749901] [0.33333333 0.66666667 0.08749675] [0.33333333 0.66666667 0.6874978 ] [0.33333333 0.66666667 0.23749748] [0.33333333 0.66666667 0.83749806] [0.33333333 0.66666667 0.38749854] [0.33333333 0.66666667 0.98748384] [0.33333333 0.66666667 0.5375145 ] [0. 0. 0.40000844] [0. 0. 0.09999513] [0. 0. 0.25000262] [0.33333333 0.66666667 0.94999827] [0.33333333 0.66666667 0.34999735] [0.33333333 0.66666667 0.80000427] [0.33333333 0.66666667 0.19999984] [0.33333333 0.66666667 0.65000667] [0.33333333 0.66666667 0.05000332] [0.33333333 0.66666667 0.50000247]] spacegroup = 186 cell = [[3.7991, 0, 0], [-1.89955, 3.2901171115175, 0], [0, 0, 62.0724]] ========================================= Step Time Energy fmax BFGS: 0 12:55:10 -116.109996 3.223345 BFGS: 1 12:55:11 -116.551988 3.210351 BFGS: 2 12:55:11 -117.029999 3.195624 BFGS: 3 12:55:11 -117.505870 3.180187 BFGS: 4 12:55:11 -117.979458 3.163989 BFGS: 5 12:55:12 -118.450621 3.146983 BFGS: 6 12:55:12 -118.919214 3.129130 BFGS: 7 12:55:12 -119.385094 3.110390 BFGS: 8 12:55:12 -119.848113 3.090729 BFGS: 9 12:55:13 -120.308123 3.070114 BFGS: 10 12:55:13 -120.764973 3.048514 BFGS: 11 12:55:14 -121.218509 3.025898 BFGS: 12 12:55:14 -121.668572 3.002236 BFGS: 13 12:55:15 -122.117415 3.001004 BFGS: 14 12:55:15 -122.563746 2.975366 BFGS: 15 12:55:15 -123.006135 2.949188 BFGS: 16 12:55:15 -123.444466 2.921921 BFGS: 17 12:55:15 -123.878464 2.892921 BFGS: 18 12:55:15 -124.307981 2.862671 BFGS: 19 12:55:15 -124.732834 2.831154 BFGS: 20 12:55:15 -125.152837 2.798347 BFGS: 21 12:55:15 -125.567796 2.764222 BFGS: 22 12:55:15 -125.977511 2.728751 BFGS: 23 12:55:15 -126.381779 2.691901 BFGS: 24 12:55:16 -126.780390 2.653642 BFGS: 25 12:55:16 -127.173131 2.613938 BFGS: 26 12:55:16 -127.559781 2.572756 BFGS: 27 12:55:16 -127.940115 2.530059 BFGS: 28 12:55:16 -128.313903 2.485810 BFGS: 29 12:55:16 -128.680908 2.439974 BFGS: 30 12:55:17 -129.040890 2.392511 BFGS: 31 12:55:17 -129.393614 2.343548 BFGS: 32 12:55:17 -129.738815 2.292716 BFGS: 33 12:55:17 -130.076234 2.240138 BFGS: 34 12:55:18 -130.405606 2.185773 BFGS: 35 12:55:18 -130.726659 2.129578 BFGS: 36 12:55:18 -131.039115 2.071509 BFGS: 37 12:55:18 -131.342689 2.011523 BFGS: 38 12:55:18 -131.637091 1.949574 BFGS: 39 12:55:18 -131.922022 1.885618 BFGS: 40 12:55:18 -132.197183 1.819890 BFGS: 41 12:55:18 -132.462289 1.752088 BFGS: 42 12:55:18 -132.717084 1.681938 BFGS: 43 12:55:18 -132.961146 1.609510 BFGS: 44 12:55:18 -133.194149 1.534809 BFGS: 45 12:55:18 -133.415752 1.457800 BFGS: 46 12:55:19 -133.625609 1.378436 BFGS: 47 12:55:19 -133.823365 1.296668 BFGS: 48 12:55:19 -134.008659 1.212444 BFGS: 49 12:55:19 -134.181120 1.125711 BFGS: 50 12:55:19 -134.340372 1.036418 BFGS: 51 12:55:19 -134.486033 0.944511 BFGS: 52 12:55:19 -134.617712 0.849941 BFGS: 53 12:55:19 -134.735025 0.752898 BFGS: 54 12:55:19 -134.837649 0.653179 BFGS: 55 12:55:19 -134.925097 0.550451 BFGS: 56 12:55:19 -134.996947 0.444766 BFGS: 57 12:55:19 -135.052789 0.336231 BFGS: 58 12:55:20 -135.092220 0.224860 BFGS: 59 12:55:20 -135.114860 0.110759 BFGS: 60 12:55:20 -135.120689 0.033654 BFGS: 61 12:55:20 -135.120729 0.032987 BFGS: 62 12:55:21 -135.121008 0.027585 BFGS: 63 12:55:21 -135.121285 0.034457 BFGS: 64 12:55:21 -135.121585 0.035518 BFGS: 65 12:55:21 -135.121716 0.030554 BFGS: 66 12:55:21 -135.121781 0.026155 BFGS: 67 12:55:21 -135.121867 0.030433 BFGS: 68 12:55:21 -135.122062 0.041582 BFGS: 69 12:55:21 -135.122468 0.057677 BFGS: 70 12:55:21 -135.123224 0.076365 BFGS: 71 12:55:22 -135.124493 0.094241 BFGS: 72 12:55:22 -135.125953 0.122661 BFGS: 73 12:55:22 -135.128774 0.156555 BFGS: 74 12:55:23 -135.134390 0.193175 BFGS: 75 12:55:23 -135.141923 0.226785 BFGS: 76 12:55:24 -135.152853 0.265195 BFGS: 77 12:55:24 -135.165835 0.301373 BFGS: 78 12:55:25 -135.182517 0.340159 BFGS: 79 12:55:25 -135.201499 0.378258 BFGS: 80 12:55:26 -135.224106 0.417645 BFGS: 81 12:55:26 -135.249365 0.457104 BFGS: 82 12:55:27 -135.278060 0.498939 BFGS: 83 12:55:27 -135.309632 0.538675 BFGS: 84 12:55:28 -135.344631 0.579655 BFGS: 85 12:55:28 -135.382744 0.621946 BFGS: 86 12:55:29 -135.424125 0.663519 BFGS: 87 12:55:29 -135.468805 0.705952 BFGS: 88 12:55:30 -135.516763 0.748838 BFGS: 89 12:55:30 -135.568073 0.792231 BFGS: 90 12:55:31 -135.622773 0.836144 BFGS: 91 12:55:31 -135.680928 0.880577 BFGS: 92 12:55:32 -135.742625 0.925622 BFGS: 93 12:55:32 -135.807911 0.971236 BFGS: 94 12:55:33 -135.876911 1.017476 BFGS: 95 12:55:34 -135.949735 1.064364 BFGS: 96 12:55:34 -136.026545 1.111987 BFGS: 97 12:55:34 -136.107496 1.160403 BFGS: 98 12:55:35 -136.192790 1.209887 BFGS: 99 12:55:36 -136.282637 1.260032 BFGS: 100 12:55:36 -136.377462 1.311146 BFGS: 101 12:55:37 -136.477587 1.363649 BFGS: 102 12:55:37 -136.583468 1.417164 BFGS: 103 12:55:38 -136.695802 1.472036 BFGS: 104 12:55:38 -136.815346 1.528530 BFGS: 105 12:55:39 -136.943154 1.588014 BFGS: 106 12:55:39 -137.080697 1.648908 BFGS: 107 12:55:40 -137.229607 1.711964 BFGS: 108 12:55:40 -137.392559 1.778395 BFGS: 109 12:55:41 -137.573302 1.848280 BFGS: 110 12:55:41 -137.777124 1.923402 BFGS: 111 12:55:42 -138.013168 2.008522 BFGS: 112 12:55:42 -138.294084 2.097487 BFGS: 113 12:55:42 -138.638954 2.200202 BFGS: 114 12:55:42 -139.082794 2.312960 BFGS: 115 12:55:42 -139.689264 2.450462 BFGS: 116 12:55:42 -140.623143 2.626274 BFGS: 117 12:55:42 -141.908129 3.251711 BFGS: 118 12:55:43 -143.387533 3.937536 BFGS: 119 12:55:43 -145.007875 4.562497 BFGS: 120 12:55:44 -146.696995 5.089104 BFGS: 121 12:55:44 -148.009110 5.416824 BFGS: 122 12:55:44 -148.624818 5.543663 BFGS: 123 12:55:45 -149.589712 5.709269 BFGS: 124 12:55:45 -150.537999 5.842024 BFGS: 125 12:55:46 -151.461908 5.944454 BFGS: 126 12:55:46 -152.358667 6.019643 BFGS: 127 12:55:46 -153.228224 6.070615 BFGS: 128 12:55:47 -154.072012 6.100012 BFGS: 129 12:55:47 -154.892235 6.109976 BFGS: 130 12:55:47 -155.691751 6.109382 BFGS: 131 12:55:47 -156.472640 6.086244 BFGS: 132 12:55:47 -157.237569 6.047149 BFGS: 133 12:55:47 -157.988855 5.992981 BFGS: 134 12:55:48 -158.728903 5.924401 BFGS: 135 12:55:48 -159.459595 5.841687 BFGS: 136 12:55:48 -160.183154 5.745776 BFGS: 137 12:55:49 -160.901919 5.637034 BFGS: 138 12:55:49 -161.618069 5.579257 BFGS: 139 12:55:49 -162.333860 5.558058 BFGS: 140 12:55:50 -163.051232 5.527272 BFGS: 141 12:55:50 -163.725637 5.497209 BFGS: 142 12:55:51 -164.308001 5.471438 BFGS: 143 12:55:51 -164.826001 5.451389 BFGS: 144 12:55:51 -165.299103 5.432009 BFGS: 145 12:55:52 -165.743844 5.413388 BFGS: 146 12:55:52 -166.176897 5.392405 BFGS: 147 12:55:53 -166.565579 5.381106 BFGS: 148 12:55:53 -166.945005 5.368273 BFGS: 149 12:55:53 -167.335025 5.350325 BFGS: 150 12:55:54 -167.732793 5.330499 BFGS: 151 12:55:54 -168.134796 5.305403 BFGS: 152 12:55:54 -168.536176 5.280114 BFGS: 153 12:55:55 -168.942649 5.252913 BFGS: 154 12:55:55 -169.353854 5.224532 BFGS: 155 12:55:56 -169.770093 5.195456 BFGS: 156 12:55:56 -170.193132 5.165276 BFGS: 157 12:55:56 -170.622477 5.134850 BFGS: 158 12:55:57 -171.060127 5.103419 BFGS: 159 12:55:57 -171.507395 5.070684 BFGS: 160 12:55:57 -171.963921 5.037453 BFGS: 161 12:55:58 -172.431913 5.002434 BFGS: 162 12:55:58 -172.911969 4.965846 BFGS: 163 12:55:58 -173.405401 4.950394 BFGS: 164 12:55:59 -173.913160 4.949207 BFGS: 165 12:55:59 -174.436847 4.949780 BFGS: 166 12:55:59 -174.974714 4.949253 BFGS: 167 12:56:00 -175.529828 4.950113 BFGS: 168 12:56:00 -176.101461 4.952343 BFGS: 169 12:56:01 -176.688796 4.955540 BFGS: 170 12:56:01 -177.290894 4.959788 BFGS: 171 12:56:01 -177.906542 4.965082 BFGS: 172 12:56:01 -178.533757 4.971979 BFGS: 173 12:56:02 -179.169806 4.979649 BFGS: 174 12:56:02 -179.796342 4.991572 BFGS: 175 12:56:02 -180.422940 5.002757 BFGS: 176 12:56:03 -181.049303 5.014077 BFGS: 177 12:56:03 -181.673420 5.022650 BFGS: 178 12:56:03 -182.294315 5.030283 BFGS: 179 12:56:04 -182.909143 5.035776 BFGS: 180 12:56:04 -183.513921 5.038574 BFGS: 181 12:56:04 -184.103893 5.038286 BFGS: 182 12:56:05 -184.675436 5.034962 BFGS: 183 12:56:05 -185.228049 5.037219 BFGS: 184 12:56:05 -185.763718 5.040501 BFGS: 185 12:56:06 -186.285348 5.044200 BFGS: 186 12:56:06 -186.795343 5.047538 BFGS: 187 12:56:06 -187.295728 5.052424 BFGS: 188 12:56:06 -187.787840 5.056948 BFGS: 189 12:56:06 -188.272953 5.063000 BFGS: 190 12:56:06 -188.751772 5.076173 BFGS: 191 12:56:06 -189.223945 5.082463 BFGS: 192 12:56:06 -189.691568 5.089641 BFGS: 193 12:56:07 -190.154772 5.097491 BFGS: 194 12:56:07 -190.613688 5.105882 BFGS: 195 12:56:07 -191.068448 5.114729 BFGS: 196 12:56:07 -191.519238 5.124912 BFGS: 197 12:56:07 -191.965855 5.134529 BFGS: 198 12:56:07 -192.408728 5.144525 BFGS: 199 12:56:07 -192.847956 5.154717 BFGS: 200 12:56:07 -193.283703 5.165185 BFGS: 201 12:56:08 -193.716304 5.183470 BFGS: 202 12:56:08 -194.141904 5.194734 BFGS: 203 12:56:08 -194.566450 5.206835 BFGS: 204 12:56:08 -194.988806 5.218435 BFGS: 205 12:56:08 -195.409298 5.230306 BFGS: 206 12:56:08 -195.827723 5.243923 BFGS: 207 12:56:08 -196.243273 5.259786 BFGS: 208 12:56:08 -196.656159 5.272750 BFGS: 209 12:56:09 -197.067396 5.286661 BFGS: 210 12:56:09 -197.476127 5.300167 BFGS: 211 12:56:09 -197.883298 5.314058 BFGS: 212 12:56:09 -198.288700 5.328364 BFGS: 213 12:56:09 -198.692234 5.343112 BFGS: 214 12:56:10 -199.094225 5.365782 BFGS: 215 12:56:10 -199.491180 5.381467 BFGS: 216 12:56:10 -199.885882 5.397759 BFGS: 217 12:56:10 -200.278381 5.414623 BFGS: 218 12:56:11 -200.668698 5.432055 BFGS: 219 12:56:11 -201.056844 5.449931 BFGS: 220 12:56:11 -201.442526 5.470697 BFGS: 221 12:56:12 -201.824097 5.490368 BFGS: 222 12:56:12 -202.204689 5.510184 BFGS: 223 12:56:12 -202.584002 5.530907 BFGS: 224 12:56:12 -202.960860 5.552963 BFGS: 225 12:56:13 -203.335868 5.575084 BFGS: 226 12:56:13 -203.705403 5.598606 BFGS: 227 12:56:13 -204.071949 5.624488 BFGS: 228 12:56:13 -204.441001 5.651976 BFGS: 229 12:56:14 -204.818359 5.680637 BFGS: 230 12:56:14 -205.208676 5.711026 BFGS: 231 12:56:14 -205.615982 5.741371 BFGS: 232 12:56:14 -206.041216 5.772555 BFGS: 233 12:56:15 -206.485486 5.805324 BFGS: 234 12:56:15 -206.950549 5.837814 BFGS: 235 12:56:15 -207.434152 5.871444 BFGS: 236 12:56:15 -207.937748 5.907713 BFGS: 237 12:56:16 -208.464399 5.944295 BFGS: 238 12:56:16 -209.015844 5.982775 BFGS: 239 12:56:16 -209.596171 6.022423 BFGS: 240 12:56:17 -210.209666 6.064791 BFGS: 241 12:56:17 -210.863088 6.115194 BFGS: 242 12:56:17 -211.575696 6.158992 BFGS: 243 12:56:17 -212.326856 6.202986 BFGS: 244 12:56:18 -213.127875 6.247084 BFGS: 245 12:56:18 -213.989854 6.291034 BFGS: 246 12:56:18 -214.923465 6.333062 BFGS: 247 12:56:19 -215.938031 6.374422 BFGS: 248 12:56:19 -217.053906 6.409844 BFGS: 249 12:56:19 -218.278931 6.436858 BFGS: 250 12:56:19 -219.637894 6.449621 BFGS: 251 12:56:20 -221.036692 6.437170 BFGS: 252 12:56:20 -222.365058 6.395325 BFGS: 253 12:56:20 -223.654456 6.323034 BFGS: 254 12:56:20 -225.035025 6.238252 BFGS: 255 12:56:21 -226.236841 6.165601 BFGS: 256 12:56:21 -227.340783 6.092130 BFGS: 257 12:56:21 -228.380895 6.052648 BFGS: 258 12:56:22 -229.368678 6.085258 BFGS: 259 12:56:22 -230.318945 6.107746 BFGS: 260 12:56:22 -231.239347 6.117558 BFGS: 261 12:56:23 -232.138312 6.118061 BFGS: 262 12:56:23 -233.017283 6.109341 BFGS: 263 12:56:23 -233.882499 6.092280 BFGS: 264 12:56:23 -234.733125 6.068007 BFGS: 265 12:56:24 -235.574076 6.038336 BFGS: 266 12:56:24 -236.404588 6.002942 BFGS: 267 12:56:24 -237.227453 5.963193 BFGS: 268 12:56:25 -238.042165 5.918878 BFGS: 269 12:56:25 -238.850544 5.871185 BFGS: 270 12:56:25 -239.653309 5.820120 BFGS: 271 12:56:26 -240.449457 5.765059 BFGS: 272 12:56:26 -241.242383 5.708660 BFGS: 273 12:56:26 -242.028364 5.687717 BFGS: 274 12:56:26 -242.813619 5.705082 BFGS: 275 12:56:27 -243.593373 5.722235 BFGS: 276 12:56:27 -244.369409 5.737820 BFGS: 277 12:56:27 -245.141032 5.752338 BFGS: 278 12:56:28 -245.908707 5.767134 BFGS: 279 12:56:28 -246.673048 5.783477 BFGS: 280 12:56:28 -247.434953 5.798126 BFGS: 281 12:56:28 -248.195207 5.814782 BFGS: 282 12:56:29 -248.955306 5.834902 BFGS: 283 12:56:29 -249.716905 6.028865 BFGS: 284 12:56:29 -250.481992 6.246330 BFGS: 285 12:56:30 -251.246221 6.495431 BFGS: 286 12:56:30 -252.011031 6.759619 BFGS: 287 12:56:30 -252.776961 7.009670 BFGS: 288 12:56:30 -253.543259 7.245731 BFGS: 289 12:56:31 -254.309353 7.461495 BFGS: 290 12:56:31 -255.074687 7.657016 BFGS: 291 12:56:31 -255.838055 7.836415 BFGS: 292 12:56:31 -256.599674 7.994641 BFGS: 293 12:56:32 -257.359126 8.140051 BFGS: 294 12:56:32 -258.116296 8.272589 BFGS: 295 12:56:32 -258.871069 8.397105 BFGS: 296 12:56:33 -259.623570 8.517623 BFGS: 297 12:56:33 -260.373967 8.634447 BFGS: 298 12:56:33 -261.122503 8.747716 BFGS: 299 12:56:33 -261.869163 8.854647 BFGS: 300 12:56:34 -262.614196 8.954346 BFGS: 301 12:56:34 -263.357893 9.048394 BFGS: 302 12:56:34 -264.100416 9.133758 BFGS: 303 12:56:35 -264.842024 9.210531 BFGS: 304 12:56:35 -265.582923 9.277858 BFGS: 305 12:56:35 -266.323335 9.335500 BFGS: 306 12:56:35 -267.063540 9.383291 BFGS: 307 12:56:36 -267.803420 9.418761 BFGS: 308 12:56:36 -268.543651 9.447956 BFGS: 309 12:56:36 -269.284648 9.466219 BFGS: 310 12:56:37 -270.027227 9.474672 BFGS: 311 12:56:37 -270.770699 9.472114 BFGS: 312 12:56:37 -271.515759 9.463703 BFGS: 313 12:56:38 -272.263458 9.450239 BFGS: 314 12:56:38 -273.014518 9.427202 BFGS: 315 12:56:38 -273.769991 9.394891 BFGS: 316 12:56:38 -274.528679 9.357660 BFGS: 317 12:56:39 -275.293158 9.313523 BFGS: 318 12:56:39 -276.064030 9.257357 BFGS: 319 12:56:39 -276.842107 9.198181 BFGS: 320 12:56:40 -277.629609 9.133058 BFGS: 321 12:56:40 -278.428085 9.053391 BFGS: 322 12:56:40 -279.238877 8.972431 BFGS: 323 12:56:41 -280.064506 8.860913 BFGS: 324 12:56:41 -280.904478 8.780461 BFGS: 325 12:56:41 -281.765470 8.642750 BFGS: 326 12:56:41 -282.636678 8.779902 BFGS: 327 12:56:42 -283.541314 8.512905 BFGS: 328 12:56:42 -284.463204 8.190300 BFGS: 329 12:56:42 -285.419911 7.826012 BFGS: 330 12:56:43 -286.403923 7.616315 BFGS: 331 12:56:43 -287.416295 7.673859 BFGS: 332 12:56:43 -288.412843 7.741565 BFGS: 333 12:56:44 -289.398066 7.816326 BFGS: 334 12:56:44 -290.386257 7.900764 BFGS: 335 12:56:44 -291.388197 7.994144 BFGS: 336 12:56:45 -292.413924 8.099451 BFGS: 337 12:56:45 -293.485559 8.215677 BFGS: 338 12:56:45 -294.640629 8.352344 BFGS: 339 12:56:45 -295.932775 8.515156 BFGS: 340 12:56:46 -297.147127 8.676423 BFGS: 341 12:56:46 -298.378852 8.846207 BFGS: 342 12:56:46 -299.592053 8.989784 BFGS: 343 12:56:47 -300.858699 9.122125 BFGS: 344 12:56:47 -302.112339 9.246198 BFGS: 345 12:56:47 -303.385263 9.354283 BFGS: 346 12:56:48 -304.653828 9.453304 BFGS: 347 12:56:48 -305.931050 9.537591 BFGS: 348 12:56:48 -307.202420 9.613164 BFGS: 349 12:56:48 -308.473701 9.675746 BFGS: 350 12:56:48 -309.740394 9.730303 BFGS: 351 12:56:49 -311.009980 9.775472 BFGS: 352 12:56:49 -312.280254 9.814423 BFGS: 353 12:56:49 -313.558785 9.846344 BFGS: 354 12:56:49 -314.848550 9.966912 BFGS: 355 12:56:50 -316.156772 10.065358 BFGS: 356 12:56:50 -317.489967 10.066500 BFGS: 357 12:56:51 -318.858029 10.032191 BFGS: 358 12:56:51 -320.258691 9.951789 BFGS: 359 12:56:51 -321.691443 9.937835 BFGS: 360 12:56:51 -323.144565 9.924324 BFGS: 361 12:56:51 -324.611124 9.900222 BFGS: 362 12:56:52 -326.083399 9.866020 BFGS: 363 12:56:52 -327.557996 9.821470 BFGS: 364 12:56:52 -329.034869 9.767487 BFGS: 365 12:56:53 -330.521623 9.707485 BFGS: 366 12:56:53 -332.021765 9.637141 BFGS: 367 12:56:53 -333.545131 9.554109 BFGS: 368 12:56:53 -335.094876 9.463650 BFGS: 369 12:56:54 -336.660196 9.362984 BFGS: 370 12:56:54 -338.230775 9.255479 BFGS: 371 12:56:54 -339.790172 9.142826 BFGS: 372 12:56:55 -341.332220 9.023702 BFGS: 373 12:56:55 -342.851382 8.898051 BFGS: 374 12:56:55 -344.345627 8.766712 BFGS: 375 12:56:56 -345.772913 8.632422 BFGS: 376 12:56:56 -347.177788 8.488730 BFGS: 377 12:56:56 -348.631597 8.324629 BFGS: 378 12:56:56 -350.156066 8.130194 BFGS: 379 12:56:56 -351.531950 7.929825 BFGS: 380 12:56:56 -352.763798 7.730070 BFGS: 381 12:56:57 -353.887547 7.531082 BFGS: 382 12:56:57 -354.927395 7.329647 BFGS: 383 12:56:57 -355.905052 7.125338 BFGS: 384 12:56:57 -356.834851 6.918751 BFGS: 385 12:56:57 -357.727160 6.708758 BFGS: 386 12:56:58 -358.585565 6.494968 BFGS: 387 12:56:58 -359.414360 6.280058 BFGS: 388 12:56:58 -360.212210 6.062615 BFGS: 389 12:56:58 -360.984444 5.849335 BFGS: 390 12:56:59 -361.727401 5.624312 BFGS: 391 12:56:59 -362.445114 5.399473 BFGS: 392 12:56:59 -363.136070 5.163057 BFGS: 393 12:57:00 -363.802418 4.926093 BFGS: 394 12:57:00 -364.444143 4.686505 BFGS: 395 12:57:00 -365.062631 4.440531 BFGS: 396 12:57:00 -365.658826 4.196196 BFGS: 397 12:57:00 -366.233850 3.945801 BFGS: 398 12:57:00 -366.788449 3.693869 BFGS: 399 12:57:01 -367.323911 3.440682 BFGS: 400 12:57:01 -367.841331 3.187938 BFGS: 401 12:57:01 -368.341957 3.148066 BFGS: 402 12:57:01 -368.827056 3.362507 BFGS: 403 12:57:02 -369.298372 3.574206 BFGS: 404 12:57:02 -369.757218 3.784703 BFGS: 405 12:57:02 -370.205444 3.990858 BFGS: 406 12:57:03 -370.644641 4.192850 BFGS: 407 12:57:03 -371.076769 4.387929 BFGS: 408 12:57:03 -371.504215 4.580116 BFGS: 409 12:57:04 -371.928011 4.751401 BFGS: 410 12:57:04 -372.350239 4.904327 BFGS: 411 12:57:04 -372.772256 5.033027 BFGS: 412 12:57:05 -373.194627 5.129791 BFGS: 413 12:57:05 -373.617535 5.189500 BFGS: 414 12:57:05 -374.039908 5.203609 BFGS: 415 12:57:06 -374.460481 5.164798 BFGS: 416 12:57:06 -374.877701 5.067952 BFGS: 417 12:57:06 -375.289933 4.950074 BFGS: 418 12:57:07 -375.695970 5.173531 BFGS: 419 12:57:07 -376.095001 5.344260 BFGS: 420 12:57:07 -376.487018 5.450789 BFGS: 421 12:57:07 -376.863595 5.481352 BFGS: 422 12:57:08 -377.228164 5.430278 BFGS: 423 12:57:08 -377.584894 5.295318 BFGS: 424 12:57:08 -377.937649 5.067202 BFGS: 425 12:57:09 -378.292936 4.745928 BFGS: 426 12:57:09 -378.658279 4.329661 BFGS: 427 12:57:09 -379.043752 3.819511 BFGS: 428 12:57:09 -379.460806 3.213999 BFGS: 429 12:57:09 -379.922175 2.851217 BFGS: 430 12:57:10 -380.342600 3.181215 BFGS: 431 12:57:10 -380.659625 3.343307 BFGS: 432 12:57:10 -380.896043 3.384491 BFGS: 433 12:57:10 -381.115443 3.244326 BFGS: 434 12:57:10 -381.299757 2.986655 BFGS: 435 12:57:11 -381.495571 2.464725 BFGS: 436 12:57:11 -381.608460 2.043085 BFGS: 437 12:57:11 -381.718290 1.643458 BFGS: 438 12:57:12 -381.818284 1.905700 BFGS: 439 12:57:12 -381.905645 1.859595 BFGS: 440 12:57:12 -381.990834 1.702615 BFGS: 441 12:57:12 -382.080658 1.950592 BFGS: 442 12:57:13 -382.166931 2.054442 BFGS: 443 12:57:13 -382.242803 2.033894 BFGS: 444 12:57:13 -382.309985 1.929724 BFGS: 445 12:57:14 -382.375649 1.749085 BFGS: 446 12:57:14 -382.437482 1.491341 BFGS: 447 12:57:14 -382.483127 1.257277 BFGS: 448 12:57:14 -382.517625 1.373420 BFGS: 449 12:57:15 -382.550955 1.497423 BFGS: 450 12:57:15 -382.582977 1.476192 BFGS: 451 12:57:15 -382.617555 1.299840 BFGS: 452 12:57:16 -382.653680 1.099253 BFGS: 453 12:57:16 -382.684671 1.103447 BFGS: 454 12:57:16 -382.712231 1.138231 BFGS: 455 12:57:17 -382.733017 1.181775 BFGS: 456 12:57:17 -382.745237 1.199837 BFGS: 457 12:57:17 -382.761281 1.198492 BFGS: 458 12:57:18 -382.774779 1.169449 BFGS: 459 12:57:18 -382.791113 1.111320 BFGS: 460 12:57:18 -382.806578 1.047100 BFGS: 461 12:57:19 -382.820703 0.984671 BFGS: 462 12:57:19 -382.829054 0.948287 BFGS: 463 12:57:19 -382.833342 0.931910 BFGS: 464 12:57:19 -382.836014 0.923429 BFGS: 465 12:57:19 -382.838158 0.913152 BFGS: 466 12:57:19 -382.839821 0.900157 BFGS: 467 12:57:20 -382.841343 0.884456 BFGS: 468 12:57:20 -382.843535 0.862851 BFGS: 469 12:57:20 -382.846914 0.834812 BFGS: 470 12:57:20 -382.852432 0.805406 BFGS: 471 12:57:20 -382.859557 0.769852 BFGS: 472 12:57:20 -382.865664 0.766842 BFGS: 473 12:57:20 -382.869202 0.782348 BFGS: 474 12:57:20 -382.871410 0.801119 BFGS: 475 12:57:20 -382.874211 0.816173 BFGS: 476 12:57:20 -382.877383 0.824569 BFGS: 477 12:57:20 -382.880271 0.858879 BFGS: 478 12:57:20 -382.881685 0.837381 BFGS: 479 12:57:21 -382.882160 0.801978 BFGS: 480 12:57:21 -382.882388 0.775508 BFGS: 481 12:57:21 -382.882547 0.757984 BFGS: 482 12:57:22 -382.882656 0.760360 BFGS: 483 12:57:22 -382.882757 0.765261 BFGS: 484 12:57:22 -382.882812 0.773759 BFGS: 485 12:57:22 -382.882844 0.789912 BFGS: 486 12:57:23 -382.882859 0.800372 BFGS: 487 12:57:23 -382.882867 0.807962 BFGS: 488 12:57:23 -382.882870 0.810952 BFGS: 489 12:57:24 -382.882872 0.813477 BFGS: 490 12:57:24 -382.882872 0.813377 BFGS: 491 12:57:24 -382.882873 0.812573 BFGS: 492 12:57:25 -382.882873 0.812344 BFGS: 493 12:57:25 -382.882873 0.811942 BFGS: 494 12:57:25 -382.882873 0.811934 BFGS: 495 12:57:25 -382.882873 0.811938 BFGS: 496 12:57:26 -382.882873 0.811929 BFGS: 497 12:57:26 -382.882873 0.811831 BFGS: 498 12:57:26 -382.882874 0.811580 BFGS: 499 12:57:27 -382.882876 0.810986 BFGS: 500 12:57:27 -382.882880 0.809837 BFGS: 501 12:57:27 -382.882891 0.807673 BFGS: 502 12:57:28 -382.882918 0.803838 BFGS: 503 12:57:28 -382.882990 0.797127 BFGS: 504 12:57:28 -382.883176 0.785664 BFGS: 505 12:57:28 -382.883658 0.769177 BFGS: 506 12:57:29 -382.884913 0.767378 BFGS: 507 12:57:29 -382.888171 0.764014 BFGS: 508 12:57:29 -382.896584 0.757516 BFGS: 509 12:57:29 -382.917956 0.989506 BFGS: 510 12:57:29 -382.969960 1.311753 BFGS: 511 12:57:29 -383.052411 1.547253 BFGS: 512 12:57:30 -383.142080 1.624328 BFGS: 513 12:57:30 -383.236056 1.588776 BFGS: 514 12:57:30 -383.331156 1.460386 BFGS: 515 12:57:30 -383.420257 1.254430 BFGS: 516 12:57:30 -383.498538 0.961879 BFGS: 517 12:57:30 -383.557622 0.585471 BFGS: 518 12:57:30 -383.589196 0.379391 BFGS: 519 12:57:30 -383.596209 0.339742 BFGS: 520 12:57:30 -383.601225 0.282288 BFGS: 521 12:57:30 -383.601897 0.269998 BFGS: 522 12:57:30 -383.603030 0.250340 BFGS: 523 12:57:31 -383.603865 0.237842 BFGS: 524 12:57:31 -383.606511 0.234655 BFGS: 525 12:57:31 -383.610712 0.213726 BFGS: 526 12:57:31 -383.616751 0.171525 BFGS: 527 12:57:31 -383.620792 0.080056 BFGS: 528 12:57:31 -383.622083 0.027232 BFGS: 529 12:57:31 -383.622227 0.008275 BFGS: 530 12:57:32 -383.622233 0.003882 BFGS: 531 12:57:32 -383.622234 0.001429 BFGS: 532 12:57:32 -383.622234 0.000412 BFGS: 533 12:57:32 -383.622234 0.000103 BFGS: 534 12:57:32 -383.622234 0.000024 BFGS: 535 12:57:32 -383.622234 0.000006 BFGS: 536 12:57:32 -383.622234 0.000001 BFGS: 537 12:57:33 -383.622234 0.000000 BFGS: 538 12:57:33 -383.622234 0.000000 BFGS: 539 12:57:33 -383.622234 0.000000 BFGS: 540 12:57:33 -383.622234 0.000000 BFGS: 541 12:57:33 -383.622234 0.000000 Minimization converged after 541 steps. Maximum force component: 7.273766999861238e-09 eV/Angstrom Maximum stress component: 1.0067295238010872e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', '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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[9.76902358e-30 0.00000000e+00 1.81024476e-01] [0.00000000e+00 0.00000000e+00 6.81024476e-01] [1.08159445e-28 0.00000000e+00 2.97298884e-01] [4.17461501e-29 1.80484749e-28 7.97298884e-01] [5.21769071e-29 0.00000000e+00 4.24645325e-01] [9.95298776e-29 3.78158521e-28 9.24645325e-01] [3.33333333e-01 6.66666667e-01 9.74539516e-02] [6.66666667e-01 3.33333333e-01 5.97453952e-01] [3.33333333e-01 6.66666667e-01 6.98334130e-01] [6.66666667e-01 3.33333333e-01 1.98334130e-01] [3.33333333e-01 6.66666667e-01 2.14632120e-01] [6.66666667e-01 3.33333333e-01 7.14632120e-01] [3.33333333e-01 6.66666667e-01 8.20288058e-01] [6.66666667e-01 3.33333333e-01 3.20288058e-01] [3.33333333e-01 6.66666667e-01 4.54305449e-01] [6.66666667e-01 3.33333333e-01 9.54305449e-01] [3.33333333e-01 6.66666667e-01 9.39864214e-01] [6.66666667e-01 3.33333333e-01 4.39864214e-01] [3.33333333e-01 6.66666667e-01 5.76851038e-01] [6.66666667e-01 3.33333333e-01 7.68510383e-02] [4.98187489e-29 0.00000000e+00 3.56457894e-01] [0.00000000e+00 1.71890237e-29 8.56457894e-01] [1.17565429e-29 4.94184431e-29 1.17954041e-01] [0.00000000e+00 0.00000000e+00 6.17954041e-01] [0.00000000e+00 0.00000000e+00 2.38659261e-01] [2.78124972e-29 0.00000000e+00 7.38659261e-01] [3.33333333e-01 6.66666667e-01 8.80287241e-01] [6.66666667e-01 3.33333333e-01 3.80287241e-01] [3.33333333e-01 6.66666667e-01 3.96425838e-01] [6.66666667e-01 3.33333333e-01 8.96425838e-01] [3.33333333e-01 6.66666667e-01 7.60821678e-01] [6.66666667e-01 3.33333333e-01 2.60821678e-01] [3.33333333e-01 6.66666667e-01 1.56913429e-01] [6.66666667e-01 3.33333333e-01 6.56913429e-01] [3.33333333e-01 6.66666667e-01 6.37949704e-01] [6.66666667e-01 3.33333333e-01 1.37949704e-01] [3.33333333e-01 6.66666667e-01 3.89975630e-02] [6.66666667e-01 3.33333333e-01 5.38997563e-01] [3.33333333e-01 6.66666667e-01 5.13369917e-01] [6.66666667e-01 3.33333333e-01 1.33699166e-02]] cellpar = Cell([[3.39155267246073, -9.759417888039085e-18, 2.1902966102400574e-16], [-1.695776336230365, 2.937170772624023, 1.6988176090282264e-14], [3.3591856708745167e-15, 2.8439120287087577e-13, 36.155538374920795]]) forces = [[-2.00175038e-25 -1.69469209e-23 -2.15452106e-09] [-2.00146500e-25 -1.69469209e-23 -2.15452106e-09] [ 1.38303273e-25 1.17078059e-23 1.48844939e-09] [ 1.38290787e-25 1.17078522e-23 1.48844939e-09] [ 1.28451674e-25 1.08820395e-23 1.38347068e-09] [ 1.28594365e-25 1.08819654e-23 1.38347068e-09] [-1.92473940e-25 -1.63007270e-23 -2.07235983e-09] [-1.92627110e-25 -1.63006594e-23 -2.07235983e-09] [ 1.70647456e-25 1.44496084e-23 1.83701738e-09] [ 1.70740206e-25 1.44495466e-23 1.83701738e-09] [ 1.51895945e-25 1.28608585e-23 1.63503781e-09] [ 1.51967291e-25 1.28608338e-23 1.63503781e-09] [-4.84980336e-26 -4.10346418e-24 -5.21686167e-10] [-4.84177697e-26 -4.10351670e-24 -5.21686167e-10] [ 1.15318251e-25 9.76776259e-24 1.24180605e-09] [ 1.15375327e-25 9.76776259e-24 1.24180605e-09] [-1.89225579e-25 -1.60006523e-23 -2.03421270e-09] [-1.88997273e-25 -1.60007511e-23 -2.03421270e-09] [-4.79900619e-25 -4.06262843e-23 -5.16495220e-09] [-4.79815004e-25 -4.06263337e-23 -5.16495220e-09] [-7.88684655e-26 -6.67782831e-24 -8.48971910e-10] [-7.88773837e-26 -6.67781904e-24 -8.48971910e-10] [ 1.05620499e-25 8.94037046e-24 1.13662104e-09] [ 1.05570557e-25 8.94039517e-24 1.13662104e-09] [ 1.25018398e-25 1.05868827e-23 1.34594176e-09] [ 1.25075475e-25 1.05868518e-23 1.34594176e-09] [ 2.51639551e-26 2.12916675e-24 2.70690734e-10] [ 2.51924934e-26 2.12919146e-24 2.70690734e-10] [ 8.85140230e-26 7.49457025e-24 9.52808031e-10] [ 8.85247248e-26 7.49457025e-24 9.52808031e-10] [-9.06761982e-26 -7.67550757e-24 -9.75811156e-10] [-9.06547945e-26 -7.67551375e-24 -9.75811156e-10] [-2.89015404e-25 -2.44679548e-23 -3.11068800e-09] [-2.88983298e-25 -2.44679610e-23 -3.11068800e-09] [ 6.75807717e-25 5.72138014e-23 7.27376700e-09] [ 6.75813959e-25 5.72137906e-23 7.27376700e-09] [ 1.64328226e-25 1.39140412e-23 1.76893515e-09] [ 1.64368358e-25 1.39140273e-23 1.76893515e-09] [-3.20676493e-25 -2.71475067e-23 -3.45134698e-09] [-3.20655089e-25 -2.71475190e-23 -3.45134698e-09]] stress = [ 1.00672952e-10 1.00672952e-10 4.94365943e-11 -1.16838102e-24 1.41144401e-25 -6.61512448e-26] energy per atom = -9.590555847357939 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0