element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP36_156_7a6b5c_7a6b5c 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', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7984', '14.705981', '0.20830085', '0.31944041', '0.48607715', '0.59722565', '0.7639261', '0.93052555', '0.041666996', '3.0787031e-06', '0.88888906', '0.72222939', '0.55556811', '0.44443115', '0.27777724', '0.16665892', '0.70830175', '0.819445', '0.98614529', '0.37499897', '0.15277928', '0.54170475', '0.94444759', '0.77778714', '0.66665821', '0.50000093', '0.33332813', '0.11111334', '0.097226755', '0.26392329', '0.43055609', '0.65277928', '0.87500109', '0.22222294', '0.38888899', '0.6111128', '0.83333021', '0.055558513'] Parameter values for parameter set 1: ['3.7985', '14.705041', '0.9861378', '0.81944618', '0.70830653', '0.15277863', '0.31941664', '0.43056936', '0.59719823', '0.9444466', '0.7777837', '0.66666192', '0.5555495', '0.38889602', '0.2777753', '0.11111505', '0.20833202', '0.041666577', '0.37502972', '0.5416705', '0.76391957', '0.93053214', '1.2955625e-06', '0.16666622', '0.3333312', '0.49999769', '0.72222675', '0.88889045', '0.65280843', '0.097226332', '0.26388907', '0.48611297', '0.87500115', '0.83332928', '0.61111161', '0.44444709', '0.2222193', '0.055559172'] 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', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.20830085] [0. 0. 0.31944041] [0. 0. 0.48607715] [0. 0. 0.59722565] [0. 0. 0.7639261 ] [0. 0. 0.93052555] [0. 0. 0.041667 ] [0.33333333 0.66666667 0.70830175] [0.33333333 0.66666667 0.819445 ] [0.33333333 0.66666667 0.98614529] [0.33333333 0.66666667 0.37499897] [0.33333333 0.66666667 0.15277928] [0.33333333 0.66666667 0.54170475] [0.66666667 0.33333333 0.09722675] [0.66666667 0.33333333 0.26392329] [0.66666667 0.33333333 0.43055609] [0.66666667 0.33333333 0.65277928] [0.66666667 0.33333333 0.87500109] [0. 0. 0. ] [0. 0. 0.88888906] [0. 0. 0.72222939] [0. 0. 0.55556811] [0. 0. 0.44443115] [0. 0. 0.27777724] [0. 0. 0.16665892] [0.33333333 0.66666667 0.94444759] [0.33333333 0.66666667 0.77778714] [0.33333333 0.66666667 0.66665821] [0.33333333 0.66666667 0.50000093] [0.33333333 0.66666667 0.33332813] [0.33333333 0.66666667 0.11111334] [0.66666667 0.33333333 0.22222294] [0.66666667 0.33333333 0.38888899] [0.66666667 0.33333333 0.6111128 ] [0.66666667 0.33333333 0.83333021] [0.66666667 0.33333333 0.05555851]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 55.8592]] ========================================= Step Time Energy fmax BFGS: 0 14:18:19 -104.575555 3.232983 BFGS: 1 14:18:19 -105.017572 3.218379 BFGS: 2 14:18:20 -105.493937 3.201810 BFGS: 3 14:18:20 -105.967883 3.184372 BFGS: 4 14:18:20 -106.439235 3.166001 BFGS: 5 14:18:21 -106.907816 3.146638 BFGS: 6 14:18:21 -107.373445 3.126227 BFGS: 7 14:18:21 -107.835943 3.104718 BFGS: 8 14:18:21 -108.295126 3.082063 BFGS: 9 14:18:22 -108.750806 3.058217 BFGS: 10 14:18:22 -109.202793 3.033137 BFGS: 11 14:18:23 -109.651091 3.006782 BFGS: 12 14:18:24 -110.099821 2.999475 BFGS: 13 14:18:24 -110.543382 2.970585 BFGS: 14 14:18:25 -110.982564 2.942920 BFGS: 15 14:18:25 -111.416996 2.911482 BFGS: 16 14:18:25 -111.846501 2.878480 BFGS: 17 14:18:26 -112.270862 2.843905 BFGS: 18 14:18:26 -112.689856 2.807736 BFGS: 19 14:18:26 -113.103247 2.769943 BFGS: 20 14:18:26 -113.510795 2.730490 BFGS: 21 14:18:26 -113.912249 2.689337 BFGS: 22 14:18:26 -114.307352 2.646441 BFGS: 23 14:18:26 -114.695839 2.601758 BFGS: 24 14:18:26 -115.077439 2.555241 BFGS: 25 14:18:26 -115.451871 2.506841 BFGS: 26 14:18:26 -115.818850 2.456508 BFGS: 27 14:18:26 -116.178081 2.404192 BFGS: 28 14:18:26 -116.529286 2.350208 BFGS: 29 14:18:27 -116.872137 2.293773 BFGS: 30 14:18:27 -117.206311 2.235195 BFGS: 31 14:18:27 -117.531481 2.174418 BFGS: 32 14:18:27 -117.847313 2.111387 BFGS: 33 14:18:27 -118.153464 2.046041 BFGS: 34 14:18:27 -118.449582 1.978324 BFGS: 35 14:18:27 -118.735307 1.908174 BFGS: 36 14:18:28 -119.010269 1.835530 BFGS: 37 14:18:28 -119.274122 1.761735 BFGS: 38 14:18:28 -119.526644 1.684098 BFGS: 39 14:18:28 -119.767232 1.603668 BFGS: 40 14:18:28 -119.995489 1.520461 BFGS: 41 14:18:28 -120.211003 1.434436 BFGS: 42 14:18:28 -120.413350 1.345535 BFGS: 43 14:18:28 -120.602098 1.253696 BFGS: 44 14:18:28 -120.776807 1.158857 BFGS: 45 14:18:28 -120.937027 1.060955 BFGS: 46 14:18:29 -121.082301 0.959932 BFGS: 47 14:18:29 -121.212165 0.855733 BFGS: 48 14:18:29 -121.326175 0.748612 BFGS: 49 14:18:29 -121.423921 0.638164 BFGS: 50 14:18:29 -121.504846 0.524189 BFGS: 51 14:18:29 -121.568483 0.406950 BFGS: 52 14:18:30 -121.614385 0.286516 BFGS: 53 14:18:30 -121.642149 0.163121 BFGS: 54 14:18:30 -121.651509 0.037599 BFGS: 55 14:18:30 -121.651546 0.036980 BFGS: 56 14:18:30 -121.653502 0.068731 BFGS: 57 14:18:30 -121.655725 0.108755 BFGS: 58 14:18:30 -121.657954 0.149100 BFGS: 59 14:18:30 -121.660277 0.190058 BFGS: 60 14:18:30 -121.662862 0.231495 BFGS: 61 14:18:30 -121.665803 0.273220 BFGS: 62 14:18:31 -121.669279 0.315299 BFGS: 63 14:18:31 -121.673520 0.357286 BFGS: 64 14:18:31 -121.678664 0.399296 BFGS: 65 14:18:31 -121.684877 0.441525 BFGS: 66 14:18:31 -121.692384 0.483554 BFGS: 67 14:18:31 -121.701457 0.524538 BFGS: 68 14:18:31 -121.712378 0.565987 BFGS: 69 14:18:31 -121.725407 0.606771 BFGS: 70 14:18:31 -121.740859 0.646952 BFGS: 71 14:18:32 -121.759070 0.686412 BFGS: 72 14:18:32 -121.780409 0.725053 BFGS: 73 14:18:32 -121.805261 0.762780 BFGS: 74 14:18:32 -121.834042 0.799479 BFGS: 75 14:18:32 -121.867198 0.835039 BFGS: 76 14:18:32 -121.905200 0.869350 BFGS: 77 14:18:32 -121.948552 0.902298 BFGS: 78 14:18:32 -121.997788 0.933793 BFGS: 79 14:18:32 -122.053478 0.963607 BFGS: 80 14:18:32 -122.116217 0.991737 BFGS: 81 14:18:32 -122.186642 1.017846 BFGS: 82 14:18:32 -122.265410 1.041913 BFGS: 83 14:18:32 -122.353303 1.061363 BFGS: 84 14:18:32 -122.451908 1.080426 BFGS: 85 14:18:32 -122.561082 1.096912 BFGS: 86 14:18:33 -122.681613 1.112157 BFGS: 87 14:18:33 -122.814325 1.206129 BFGS: 88 14:18:33 -122.960054 1.304775 BFGS: 89 14:18:33 -123.119720 1.407871 BFGS: 90 14:18:33 -123.294249 1.515111 BFGS: 91 14:18:33 -123.484659 1.626860 BFGS: 92 14:18:33 -123.691921 1.742859 BFGS: 93 14:18:33 -123.917233 1.863040 BFGS: 94 14:18:33 -124.161585 1.987149 BFGS: 95 14:18:33 -124.426228 2.114900 BFGS: 96 14:18:33 -124.712576 2.246166 BFGS: 97 14:18:33 -125.022294 2.380987 BFGS: 98 14:18:33 -125.357230 2.518489 BFGS: 99 14:18:33 -125.719993 2.657225 BFGS: 100 14:18:33 -126.113679 2.798141 BFGS: 101 14:18:34 -126.542402 2.939500 BFGS: 102 14:18:34 -127.012055 3.080782 BFGS: 103 14:18:34 -127.530746 3.221239 BFGS: 104 14:18:34 -128.109657 3.358189 BFGS: 105 14:18:34 -128.764402 3.568638 BFGS: 106 14:18:34 -129.514024 4.004252 BFGS: 107 14:18:34 -130.344238 4.457730 BFGS: 108 14:18:34 -131.156417 4.868605 BFGS: 109 14:18:34 -131.956921 5.237138 BFGS: 110 14:18:34 -132.754527 5.572311 BFGS: 111 14:18:34 -133.560164 5.881753 BFGS: 112 14:18:34 -134.386814 6.172075 BFGS: 113 14:18:34 -135.247244 6.448191 BFGS: 114 14:18:34 -136.151255 6.705453 BFGS: 115 14:18:34 -137.102837 6.938099 BFGS: 116 14:18:34 -138.100981 7.131695 BFGS: 117 14:18:35 -139.139303 7.264588 BFGS: 118 14:18:35 -140.181969 7.309046 BFGS: 119 14:18:35 -141.217402 7.240266 BFGS: 120 14:18:35 -142.243431 7.065653 BFGS: 121 14:18:35 -143.253908 6.779710 BFGS: 122 14:18:35 -144.241509 6.407838 BFGS: 123 14:18:35 -145.179681 5.983297 BFGS: 124 14:18:35 -146.073123 5.532763 BFGS: 125 14:18:36 -146.929954 5.088808 BFGS: 126 14:18:36 -147.764626 4.629031 BFGS: 127 14:18:36 -148.472691 4.240932 BFGS: 128 14:18:36 -149.090334 3.912529 BFGS: 129 14:18:36 -149.648389 3.628579 BFGS: 130 14:18:36 -150.167659 3.378646 BFGS: 131 14:18:37 -150.663098 3.391458 BFGS: 132 14:18:37 -151.145141 3.426810 BFGS: 133 14:18:37 -151.621797 3.465575 BFGS: 134 14:18:37 -152.098923 3.501598 BFGS: 135 14:18:37 -152.576860 3.537025 BFGS: 136 14:18:37 -153.056807 3.573588 BFGS: 137 14:18:37 -153.540243 3.610379 BFGS: 138 14:18:38 -154.027860 3.652706 BFGS: 139 14:18:38 -154.521368 3.691252 BFGS: 140 14:18:38 -155.021631 3.733635 BFGS: 141 14:18:38 -155.530089 3.773440 BFGS: 142 14:18:38 -156.048331 3.817319 BFGS: 143 14:18:38 -156.578518 3.858949 BFGS: 144 14:18:38 -157.123373 3.902529 BFGS: 145 14:18:38 -157.686027 3.945493 BFGS: 146 14:18:38 -158.270226 3.986998 BFGS: 147 14:18:38 -158.881138 4.027889 BFGS: 148 14:18:39 -159.525418 4.138317 BFGS: 149 14:18:39 -160.211684 4.312465 BFGS: 150 14:18:39 -160.951135 4.486860 BFGS: 151 14:18:39 -161.757706 4.670876 BFGS: 152 14:18:39 -162.648695 4.879111 BFGS: 153 14:18:39 -163.643821 5.088870 BFGS: 154 14:18:40 -164.762533 5.292355 BFGS: 155 14:18:40 -165.981255 5.479842 BFGS: 156 14:18:40 -167.235566 5.634436 BFGS: 157 14:18:40 -168.523381 5.756110 BFGS: 158 14:18:40 -169.851742 5.843679 BFGS: 159 14:18:40 -171.235107 5.894989 BFGS: 160 14:18:40 -172.525086 5.905674 BFGS: 161 14:18:41 -173.514755 5.952293 BFGS: 162 14:18:41 -174.958501 6.002580 BFGS: 163 14:18:41 -176.313069 6.030623 BFGS: 164 14:18:42 -177.571657 6.038917 BFGS: 165 14:18:42 -178.741516 6.030355 BFGS: 166 14:18:42 -179.834943 6.007645 BFGS: 167 14:18:42 -180.864583 6.030029 BFGS: 168 14:18:43 -181.843051 6.146381 BFGS: 169 14:18:43 -182.782916 6.206631 BFGS: 170 14:18:43 -183.692879 6.212280 BFGS: 171 14:18:43 -184.581762 6.163650 BFGS: 172 14:18:43 -185.456428 6.059956 BFGS: 173 14:18:44 -186.322587 5.899240 BFGS: 174 14:18:44 -187.184225 5.678861 BFGS: 175 14:18:44 -188.042520 5.545790 BFGS: 176 14:18:44 -188.899342 5.617747 BFGS: 177 14:18:45 -189.754587 5.679374 BFGS: 178 14:18:45 -190.606582 5.731481 BFGS: 179 14:18:45 -191.454275 5.773262 BFGS: 180 14:18:45 -192.295406 5.805544 BFGS: 181 14:18:46 -193.129581 5.829432 BFGS: 182 14:18:46 -193.951241 5.844701 BFGS: 183 14:18:46 -194.758404 5.852519 BFGS: 184 14:18:46 -195.548002 5.853895 BFGS: 185 14:18:46 -196.320223 5.849786 BFGS: 186 14:18:47 -197.073905 5.840559 BFGS: 187 14:18:47 -197.808551 5.827249 BFGS: 188 14:18:47 -198.525859 5.810448 BFGS: 189 14:18:47 -199.226470 5.790625 BFGS: 190 14:18:47 -199.914291 5.768633 BFGS: 191 14:18:47 -200.591286 5.744706 BFGS: 192 14:18:47 -201.259786 5.934868 BFGS: 193 14:18:48 -201.921897 6.135168 BFGS: 194 14:18:48 -202.579769 6.329113 BFGS: 195 14:18:48 -203.234992 6.518775 BFGS: 196 14:18:49 -203.888834 6.706559 BFGS: 197 14:18:49 -204.542617 6.893297 BFGS: 198 14:18:49 -205.197286 7.081349 BFGS: 199 14:18:49 -205.852388 7.269802 BFGS: 200 14:18:50 -206.507798 7.457955 BFGS: 201 14:18:50 -207.163876 7.647224 BFGS: 202 14:18:50 -207.820635 7.835449 BFGS: 203 14:18:50 -208.477791 8.017381 BFGS: 204 14:18:50 -209.135411 8.194902 BFGS: 205 14:18:51 -209.792829 8.368042 BFGS: 206 14:18:51 -210.449554 8.533113 BFGS: 207 14:18:51 -211.104886 8.690491 BFGS: 208 14:18:51 -211.757754 8.888665 BFGS: 209 14:18:52 -212.407587 9.160556 BFGS: 210 14:18:52 -213.052739 9.413096 BFGS: 211 14:18:52 -213.692138 9.644391 BFGS: 212 14:18:52 -214.325070 9.851432 BFGS: 213 14:18:52 -214.950474 10.033102 BFGS: 214 14:18:52 -215.567605 10.187977 BFGS: 215 14:18:52 -216.175919 10.316013 BFGS: 216 14:18:52 -216.775723 10.417958 BFGS: 217 14:18:52 -217.366976 10.495299 BFGS: 218 14:18:52 -217.951370 10.547655 BFGS: 219 14:18:53 -218.529931 10.578617 BFGS: 220 14:18:53 -219.103810 10.588680 BFGS: 221 14:18:53 -219.674638 10.579287 BFGS: 222 14:18:53 -220.243296 10.553682 BFGS: 223 14:18:53 -220.810788 10.513811 BFGS: 224 14:18:53 -221.377602 10.462048 BFGS: 225 14:18:53 -221.944135 10.400006 BFGS: 226 14:18:53 -222.510312 10.329405 BFGS: 227 14:18:53 -223.076008 10.251022 BFGS: 228 14:18:53 -223.640850 10.166002 BFGS: 229 14:18:53 -224.204243 10.075495 BFGS: 230 14:18:53 -224.764983 9.981379 BFGS: 231 14:18:53 -225.322704 9.951250 BFGS: 232 14:18:53 -225.876162 9.936532 BFGS: 233 14:18:53 -226.424366 9.911615 BFGS: 234 14:18:53 -226.965847 9.878314 BFGS: 235 14:18:53 -227.498765 9.836350 BFGS: 236 14:18:53 -228.023655 9.785459 BFGS: 237 14:18:53 -228.540195 9.727993 BFGS: 238 14:18:53 -229.048823 9.659648 BFGS: 239 14:18:53 -229.550211 9.584317 BFGS: 240 14:18:53 -230.046017 9.502655 BFGS: 241 14:18:53 -230.536659 9.421304 BFGS: 242 14:18:53 -231.026213 9.333041 BFGS: 243 14:18:54 -231.515488 9.241992 BFGS: 244 14:18:54 -232.007387 9.146538 BFGS: 245 14:18:54 -232.503283 9.049247 BFGS: 246 14:18:54 -233.004342 8.951601 BFGS: 247 14:18:54 -233.512128 8.853003 BFGS: 248 14:18:54 -234.027067 8.754452 BFGS: 249 14:18:54 -234.549321 8.655938 BFGS: 250 14:18:54 -235.077501 8.619250 BFGS: 251 14:18:54 -235.611797 8.611426 BFGS: 252 14:18:54 -236.150486 8.609647 BFGS: 253 14:18:54 -236.693558 8.612401 BFGS: 254 14:18:54 -237.238664 8.620447 BFGS: 255 14:18:54 -237.786680 8.742303 BFGS: 256 14:18:54 -238.336685 8.917318 BFGS: 257 14:18:54 -238.888029 9.085185 BFGS: 258 14:18:55 -239.440247 9.244819 BFGS: 259 14:18:55 -239.992987 9.395772 BFGS: 260 14:18:55 -240.546342 9.538156 BFGS: 261 14:18:55 -241.099829 9.671611 BFGS: 262 14:18:55 -241.654466 9.798274 BFGS: 263 14:18:55 -242.209333 9.918471 BFGS: 264 14:18:55 -242.765541 10.033057 BFGS: 265 14:18:55 -243.322687 10.144473 BFGS: 266 14:18:55 -243.881197 10.253222 BFGS: 267 14:18:55 -244.441037 10.358954 BFGS: 268 14:18:55 -245.000498 10.462849 BFGS: 269 14:18:55 -245.561076 10.565362 BFGS: 270 14:18:55 -246.122476 10.662718 BFGS: 271 14:18:55 -246.685064 10.760251 BFGS: 272 14:18:55 -247.248189 10.852567 BFGS: 273 14:18:56 -247.812210 10.943058 BFGS: 274 14:18:56 -248.376945 11.028688 BFGS: 275 14:18:56 -248.942913 11.111463 BFGS: 276 14:18:56 -249.509426 11.187767 BFGS: 277 14:18:56 -250.077695 11.262616 BFGS: 278 14:18:56 -250.647269 11.341497 BFGS: 279 14:18:56 -251.218608 11.403480 BFGS: 280 14:18:56 -251.793219 11.469277 BFGS: 281 14:18:56 -252.371362 11.529768 BFGS: 282 14:18:56 -252.953666 11.638073 BFGS: 283 14:18:56 -253.540649 11.847648 BFGS: 284 14:18:56 -254.132590 12.103121 BFGS: 285 14:18:56 -254.729857 12.360033 BFGS: 286 14:18:56 -255.331383 12.596224 BFGS: 287 14:18:56 -255.938510 12.848704 BFGS: 288 14:18:57 -256.549851 13.063438 BFGS: 289 14:18:57 -257.166010 13.323018 BFGS: 290 14:18:57 -257.784299 13.492286 BFGS: 291 14:18:57 -258.407558 13.799496 BFGS: 292 14:18:57 -259.031275 13.869063 BFGS: 293 14:18:57 -259.661382 14.244001 BFGS: 294 14:18:57 -260.289593 14.288632 BFGS: 295 14:18:57 -260.924622 14.599230 BFGS: 296 14:18:57 -261.559995 14.696163 BFGS: 297 14:18:57 -262.200410 14.942012 BFGS: 298 14:18:57 -262.842862 15.064394 BFGS: 299 14:18:57 -263.490455 15.272204 BFGS: 300 14:18:57 -264.141962 15.388368 BFGS: 301 14:18:57 -264.798512 15.579279 BFGS: 302 14:18:57 -265.460813 15.671450 BFGS: 303 14:18:58 -266.129573 15.866977 BFGS: 304 14:18:58 -266.805104 15.909493 BFGS: 305 14:18:58 -267.486887 16.127861 BFGS: 306 14:18:58 -268.178965 16.113272 BFGS: 307 14:18:58 -268.876851 16.312126 BFGS: 308 14:18:58 -269.587567 16.308035 BFGS: 309 14:18:58 -270.309381 16.431373 BFGS: 310 14:18:58 -271.049399 16.507405 BFGS: 311 14:18:58 -271.807392 17.022798 BFGS: 312 14:18:58 -272.592127 17.546092 BFGS: 313 14:18:58 -273.404540 18.070483 BFGS: 314 14:18:58 -274.259197 18.606934 BFGS: 315 14:18:58 -275.158952 19.138472 BFGS: 316 14:18:58 -276.090278 19.647081 BFGS: 317 14:18:58 -277.015405 20.087166 BFGS: 318 14:18:59 -277.939398 20.460318 BFGS: 319 14:18:59 -278.880875 20.767668 BFGS: 320 14:18:59 -279.837542 20.999450 BFGS: 321 14:18:59 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BFGS: 621 14:20:37 -335.447933 1.917850 BFGS: 622 14:20:37 -335.466216 1.909988 BFGS: 623 14:20:38 -335.485473 1.909107 BFGS: 624 14:20:38 -335.504320 1.904792 BFGS: 625 14:20:38 -335.521972 1.897778 BFGS: 626 14:20:38 -335.537910 1.888198 BFGS: 627 14:20:39 -335.551714 1.876492 BFGS: 628 14:20:39 -335.563008 1.862510 BFGS: 629 14:20:39 -335.571523 1.846005 BFGS: 630 14:20:39 -335.577088 1.826555 BFGS: 631 14:20:39 -335.579680 1.803052 BFGS: 632 14:20:40 -335.580118 1.793077 BFGS: 633 14:20:40 -335.580378 1.778041 BFGS: 634 14:20:40 -335.580437 1.773110 BFGS: 635 14:20:41 -335.580521 1.763822 BFGS: 636 14:20:41 -335.580545 1.760983 BFGS: 637 14:20:41 -335.580561 1.758930 BFGS: 638 14:20:42 -335.580568 1.758404 BFGS: 639 14:20:42 -335.580574 1.758123 BFGS: 640 14:20:43 -335.580579 1.758226 BFGS: 641 14:20:43 -335.580595 1.758582 BFGS: 642 14:20:44 -335.580630 1.759224 BFGS: 643 14:20:44 -335.580723 1.760227 BFGS: 644 14:20:45 -335.580961 1.761802 BFGS: 645 14:20:45 -335.581586 1.763765 BFGS: 646 14:20:46 -335.583229 1.765954 BFGS: 647 14:20:46 -335.587524 1.766611 BFGS: 648 14:20:47 -335.597428 1.760125 BFGS: 649 14:20:47 -335.622427 1.729591 BFGS: 650 14:20:47 -335.666305 1.679405 BFGS: 651 14:20:48 -335.743347 1.594567 BFGS: 652 14:20:48 -335.885484 1.499222 BFGS: 653 14:20:49 -336.069706 1.526365 BFGS: 654 14:20:49 -336.143526 1.453305 BFGS: 655 14:20:50 -336.210024 1.340112 BFGS: 656 14:20:50 -336.249517 1.244394 BFGS: 657 14:20:50 -336.308252 1.084189 BFGS: 658 14:20:50 -336.339854 0.974600 BFGS: 659 14:20:51 -336.372078 0.845425 BFGS: 660 14:20:51 -336.398208 0.721403 BFGS: 661 14:20:52 -336.419906 0.600470 BFGS: 662 14:20:52 -336.438515 0.473180 BFGS: 663 14:20:52 -336.452925 0.359819 BFGS: 664 14:20:52 -336.463543 0.358444 BFGS: 665 14:20:53 -336.470240 0.362953 BFGS: 666 14:20:53 -336.473147 0.377149 BFGS: 667 14:20:53 -336.473293 0.402073 BFGS: 668 14:20:54 -336.473296 0.402839 BFGS: 669 14:20:54 -336.473298 0.404145 BFGS: 670 14:20:55 -336.473299 0.404396 BFGS: 671 14:20:55 -336.473302 0.405639 BFGS: 672 14:20:56 -336.473310 0.407832 BFGS: 673 14:20:56 -336.473325 0.410693 BFGS: 674 14:20:56 -336.473367 0.415666 BFGS: 675 14:20:56 -336.473474 0.423207 BFGS: 676 14:20:56 -336.473756 0.434845 BFGS: 677 14:20:56 -336.474481 0.451694 BFGS: 678 14:20:57 -336.476336 0.473794 BFGS: 679 14:20:57 -336.480903 0.495332 BFGS: 680 14:20:57 -336.491143 0.493791 BFGS: 681 14:20:57 -336.507158 0.430885 BFGS: 682 14:20:57 -336.522729 0.317703 BFGS: 683 14:20:57 -336.536453 0.175394 BFGS: 684 14:20:57 -336.541375 0.056050 BFGS: 685 14:20:57 -336.541742 0.012405 BFGS: 686 14:20:57 -336.541775 0.000928 BFGS: 687 14:20:57 -336.541776 0.000446 BFGS: 688 14:20:57 -336.541776 0.000200 BFGS: 689 14:20:57 -336.541776 0.000060 BFGS: 690 14:20:57 -336.541776 0.000017 BFGS: 691 14:20:57 -336.541776 0.000008 BFGS: 692 14:20:57 -336.541776 0.000002 BFGS: 693 14:20:57 -336.541776 0.000001 BFGS: 694 14:20:58 -336.541776 0.000000 BFGS: 695 14:20:58 -336.541776 0.000000 BFGS: 696 14:20:58 -336.541776 0.000000 BFGS: 697 14:20:58 -336.541776 0.000000 Minimization converged after 697 steps. Maximum force component: 1.6951717743838167e-08 eV/Angstrom Maximum stress component: 1.929395935675975e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.32614796e-29 6.06598995e-29 2.96126446e-01] [0.00000000e+00 2.16642498e-29 4.26127536e-01] [5.51660659e-29 9.53226993e-29 5.55610439e-01] [3.47626185e-29 9.53226993e-29 6.88731414e-01] [1.01308834e-28 1.81979699e-28 8.17688492e-01] [1.30589247e-28 2.33973898e-28 9.48429119e-01] [0.00000000e+00 6.06598995e-29 8.09070286e-02] [3.33333333e-01 6.66666667e-01 7.11064651e-01] [3.33333333e-01 6.66666667e-01 8.45481281e-01] [3.33333333e-01 6.66666667e-01 4.53585243e-02] [3.33333333e-01 6.66666667e-01 4.44156710e-01] [3.33333333e-01 6.66666667e-01 1.74245647e-01] [3.33333333e-01 6.66666667e-01 5.79032525e-01] [6.66666667e-01 3.33333333e-01 1.96543044e-01] [6.66666667e-01 3.33333333e-01 3.27008485e-01] [6.66666667e-01 3.33333333e-01 4.62647491e-01] [6.66666667e-01 3.33333333e-01 7.23917882e-01] [6.66666667e-01 3.33333333e-01 6.29205725e-02] [0.00000000e+00 0.00000000e+00 1.51954634e-02] [1.01297206e-28 1.99311098e-28 8.82152485e-01] [2.13182804e-29 3.46627997e-29 7.52669318e-01] [1.21331427e-28 2.25308198e-28 6.19900940e-01] [1.03296460e-28 1.90645399e-28 4.89800122e-01] [8.76566265e-29 1.68981149e-28 3.59473466e-01] [1.23286586e-29 1.94978249e-29 2.25949484e-01] [3.33333333e-01 6.66666667e-01 9.78841317e-01] [3.33333333e-01 6.66666667e-01 7.79539492e-01] [3.33333333e-01 6.66666667e-01 6.47484712e-01] [3.33333333e-01 6.66666667e-01 5.10997191e-01] [3.33333333e-01 6.66666667e-01 3.76629474e-01] [3.33333333e-01 6.66666667e-01 1.08908438e-01] [6.66666667e-01 3.33333333e-01 2.61901039e-01] [6.66666667e-01 3.33333333e-01 3.98036725e-01] [6.66666667e-01 3.33333333e-01 5.32570865e-01] [6.66666667e-01 3.33333333e-01 9.15135355e-01] [6.66666667e-01 3.33333333e-01 1.31870162e-01]] cellpar = Cell([[3.363691312428655, 7.544478053162727e-17, -7.561897733154392e-16], [-1.6818456562143276, 2.9130421270522504, -1.4970856397995626e-14], [-7.911320914267633e-15, -2.375298601431908e-13, 32.77835530334526]]) forces = [[ 2.54701619e-24 7.64712932e-23 -1.05527937e-08] [-6.86939669e-25 -2.06177135e-23 2.84520509e-09] [-1.55902136e-24 -4.68081286e-23 6.45937091e-09] [ 4.62407829e-26 1.38833538e-24 -1.91585808e-10] [-6.04741941e-25 -1.81567996e-23 2.50557984e-09] [ 3.39209382e-25 1.01835636e-23 -1.40530235e-09] [-2.34677928e-24 -7.04593834e-23 9.72316787e-09] [ 4.76384243e-25 1.43169712e-23 -1.97564177e-09] [ 9.81632589e-25 2.94725816e-23 -4.06712130e-09] [ 1.96510794e-24 5.90004905e-23 -8.14187757e-09] [-9.56611840e-26 -2.86873657e-24 3.95876403e-10] [-1.66323490e-24 -4.99370405e-23 6.89115067e-09] [ 1.88437941e-24 5.65801905e-23 -7.80787044e-09] [ 1.29463077e-24 3.88700532e-23 -5.36394209e-09] [-1.00233924e-24 -3.00946101e-23 4.15295753e-09] [-2.67162595e-25 -8.02055837e-24 1.10681121e-09] [-4.25960973e-25 -1.27960661e-23 1.76578883e-09] [-2.16745282e-24 -6.50757025e-23 8.98023725e-09] [ 4.09146236e-24 1.22841378e-22 -1.69517177e-08] [ 1.64763488e-24 4.94686647e-23 -6.82651632e-09] [-7.22216734e-25 -2.16838682e-23 2.99230394e-09] [-1.52547630e-24 -4.58009702e-23 6.32038630e-09] [-8.90910548e-25 -2.67504876e-23 3.69147432e-09] [-3.66261103e-25 -1.09966401e-23 1.51750090e-09] [ 1.59065450e-25 4.77611926e-24 -6.59087377e-10] [-3.97772087e-25 -1.19427273e-23 1.64805788e-09] [-3.31258407e-25 -9.94571753e-24 1.37247697e-09] [ 1.02629701e-24 3.08135881e-23 -4.25217587e-09] [-1.52315846e-25 -4.57271303e-24 6.31019663e-10] [ 9.57644324e-25 2.87519320e-23 -3.96767397e-09] [-1.97528267e-24 -5.93059771e-23 8.18403373e-09] [ 7.83798353e-25 2.35326321e-23 -3.24742824e-09] [-1.81301298e-24 -5.44341970e-23 7.51174378e-09] [ 9.16113913e-25 2.75054459e-23 -3.79566291e-09] [-3.55314384e-25 -1.06679753e-23 1.47214621e-09] [ 2.31977080e-25 6.96314181e-24 -9.60897898e-10]] stress = [ 1.92939594e-10 1.92939594e-10 -2.60915015e-11 1.08300033e-24 3.48431925e-25 -6.87013577e-26] energy per atom = -9.348382656873888 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0. 0.9861378 ] [0. 0. 0.81944618] [0. 0. 0.70830653] [0. 0. 0.15277863] [0. 0. 0.31941664] [0. 0. 0.43056936] [0. 0. 0.59719823] [0.33333333 0.66666667 0.20833202] [0.33333333 0.66666667 0.04166658] [0.33333333 0.66666667 0.37502972] [0.33333333 0.66666667 0.5416705 ] [0.33333333 0.66666667 0.76391957] [0.33333333 0.66666667 0.93053214] [0.66666667 0.33333333 0.65280843] [0.66666667 0.33333333 0.09722633] [0.66666667 0.33333333 0.26388907] [0.66666667 0.33333333 0.48611297] [0.66666667 0.33333333 0.87500115] [0. 0. 0.9444466 ] [0. 0. 0.7777837 ] [0. 0. 0.66666192] [0. 0. 0.5555495 ] [0. 0. 0.38889602] [0. 0. 0.2777753 ] [0. 0. 0.11111505] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.16666622] [0.33333333 0.66666667 0.3333312 ] [0.33333333 0.66666667 0.49999769] [0.33333333 0.66666667 0.72222675] [0.33333333 0.66666667 0.88889045] [0.66666667 0.33333333 0.83332928] [0.66666667 0.33333333 0.61111161] [0.66666667 0.33333333 0.44444709] [0.66666667 0.33333333 0.2222193 ] [0.66666667 0.33333333 0.05555917]] spacegroup = 156 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 55.8571]] ========================================= Step Time Energy fmax BFGS: 0 14:21:06 -104.573939 3.232745 BFGS: 1 14:21:07 -105.015960 3.218250 BFGS: 2 14:21:07 -105.492349 3.201771 BFGS: 3 14:21:07 -105.966306 3.184403 BFGS: 4 14:21:08 -106.437659 3.166085 BFGS: 5 14:21:08 -106.906233 3.146763 BFGS: 6 14:21:09 -107.371850 3.126385 BFGS: 7 14:21:09 -107.834332 3.104901 BFGS: 8 14:21:10 -108.293496 3.082267 BFGS: 9 14:21:10 -108.749155 3.058439 BFGS: 10 14:21:10 -109.201121 3.033374 BFGS: 11 14:21:10 -109.649359 3.007031 BFGS: 12 14:21:11 -110.098133 2.999743 BFGS: 13 14:21:11 -110.541677 2.970864 BFGS: 14 14:21:12 -110.980837 2.943211 BFGS: 15 14:21:12 -111.415253 2.911785 BFGS: 16 14:21:13 -111.844741 2.878797 BFGS: 17 14:21:13 -112.269087 2.844235 BFGS: 18 14:21:13 -112.688066 2.808080 BFGS: 19 14:21:14 -113.101444 2.770300 BFGS: 20 14:21:14 -113.508980 2.730860 BFGS: 21 14:21:15 -113.910423 2.689722 BFGS: 22 14:21:15 -114.305517 2.646841 BFGS: 23 14:21:15 -114.693997 2.602174 BFGS: 24 14:21:16 -115.075591 2.555672 BFGS: 25 14:21:16 -115.450020 2.507289 BFGS: 26 14:21:17 -115.816998 2.456974 BFGS: 27 14:21:17 -116.176231 2.404677 BFGS: 28 14:21:17 -116.527433 2.350711 BFGS: 29 14:21:18 -116.870291 2.294295 BFGS: 30 14:21:18 -117.204474 2.235738 BFGS: 31 14:21:19 -117.529657 2.174984 BFGS: 32 14:21:19 -117.845506 2.111975 BFGS: 33 14:21:19 -118.151677 2.046655 BFGS: 34 14:21:20 -118.447819 1.978963 BFGS: 35 14:21:20 -118.733572 1.908840 BFGS: 36 14:21:20 -119.008567 1.836225 BFGS: 37 14:21:20 -119.272441 1.761916 BFGS: 38 14:21:20 -119.524972 1.684748 BFGS: 39 14:21:20 -119.765614 1.604431 BFGS: 40 14:21:20 -119.993925 1.521281 BFGS: 41 14:21:21 -120.209497 1.435300 BFGS: 42 14:21:21 -120.411909 1.346441 BFGS: 43 14:21:21 -120.600728 1.254647 BFGS: 44 14:21:21 -120.775515 1.159856 BFGS: 45 14:21:21 -120.935821 1.062006 BFGS: 46 14:21:22 -121.081188 0.961040 BFGS: 47 14:21:22 -121.211155 0.856904 BFGS: 48 14:21:22 -121.325274 0.749840 BFGS: 49 14:21:22 -121.423142 0.639479 BFGS: 50 14:21:23 -121.504197 0.525591 BFGS: 51 14:21:23 -121.567977 0.408448 BFGS: 52 14:21:23 -121.614033 0.288125 BFGS: 53 14:21:23 -121.641966 0.164861 BFGS: 54 14:21:24 -121.651510 0.039498 BFGS: 55 14:21:24 -121.651549 0.037551 BFGS: 56 14:21:24 -121.651915 0.037436 BFGS: 57 14:21:24 -121.652807 0.067359 BFGS: 58 14:21:25 -121.654706 0.113116 BFGS: 59 14:21:25 -121.656663 0.158692 BFGS: 60 14:21:25 -121.658795 0.204449 BFGS: 61 14:21:25 -121.661269 0.250149 BFGS: 62 14:21:26 -121.664244 0.295738 BFGS: 63 14:21:26 -121.667929 0.341019 BFGS: 64 14:21:26 -121.672454 0.385948 BFGS: 65 14:21:27 -121.678009 0.430455 BFGS: 66 14:21:27 -121.684781 0.474513 BFGS: 67 14:21:28 -121.692956 0.518146 BFGS: 68 14:21:28 -121.702746 0.561117 BFGS: 69 14:21:28 -121.714370 0.603472 BFGS: 70 14:21:28 -121.728050 0.645208 BFGS: 71 14:21:28 -121.744026 0.685811 BFGS: 72 14:21:28 -121.762551 0.726076 BFGS: 73 14:21:29 -121.783896 0.765045 BFGS: 74 14:21:29 -121.808348 0.803562 BFGS: 75 14:21:29 -121.836220 0.840665 BFGS: 76 14:21:29 -121.867856 0.877189 BFGS: 77 14:21:29 -121.903644 0.911753 BFGS: 78 14:21:30 -121.944004 0.946012 BFGS: 79 14:21:30 -121.989404 0.978877 BFGS: 80 14:21:30 -122.040399 1.009934 BFGS: 81 14:21:30 -122.097639 1.039898 BFGS: 82 14:21:31 -122.161889 1.067946 BFGS: 83 14:21:31 -122.234097 1.094349 BFGS: 84 14:21:31 -122.315341 1.118575 BFGS: 85 14:21:31 -122.407105 1.139972 BFGS: 86 14:21:31 -122.511134 1.159295 BFGS: 87 14:21:32 -122.629722 1.175236 BFGS: 88 14:21:32 -122.765974 1.187386 BFGS: 89 14:21:32 -122.924152 1.194611 BFGS: 90 14:21:32 -123.110087 1.254014 BFGS: 91 14:21:33 -123.332197 1.380970 BFGS: 92 14:21:33 -123.602814 1.522389 BFGS: 93 14:21:33 -123.940581 1.682973 BFGS: 94 14:21:33 -124.373791 2.017172 BFGS: 95 14:21:34 -124.946020 2.592722 BFGS: 96 14:21:34 -125.692804 3.291918 BFGS: 97 14:21:34 -126.509765 3.985328 BFGS: 98 14:21:34 -127.390464 4.634019 BFGS: 99 14:21:34 -128.332760 5.210689 BFGS: 100 14:21:34 -129.336565 5.700995 BFGS: 101 14:21:34 -130.404027 6.100236 BFGS: 102 14:21:34 -131.539843 6.414513 BFGS: 103 14:21:35 -132.750181 6.654174 BFGS: 104 14:21:35 -134.041543 6.830018 BFGS: 105 14:21:35 -135.418363 6.950289 BFGS: 106 14:21:35 -136.883641 7.019745 BFGS: 107 14:21:35 -138.439870 7.048150 BFGS: 108 14:21:36 -139.991087 7.026744 BFGS: 109 14:21:36 -141.507051 6.987031 BFGS: 110 14:21:36 -142.890463 6.935117 BFGS: 111 14:21:36 -144.089448 6.906247 BFGS: 112 14:21:36 -145.179740 6.957527 BFGS: 113 14:21:36 -146.708412 6.962381 BFGS: 114 14:21:37 -148.224219 6.901050 BFGS: 115 14:21:37 -149.698169 6.783476 BFGS: 116 14:21:37 -151.081396 6.598388 BFGS: 117 14:21:38 -152.342547 6.354792 BFGS: 118 14:21:38 -153.498490 6.058003 BFGS: 119 14:21:38 -154.564661 5.715445 BFGS: 120 14:21:38 -155.554317 5.338008 BFGS: 121 14:21:38 -156.479907 4.935063 BFGS: 122 14:21:39 -157.343191 4.517628 BFGS: 123 14:21:39 -158.086603 4.135524 BFGS: 124 14:21:39 -158.739092 3.791118 BFGS: 125 14:21:39 -159.321320 3.483093 BFGS: 126 14:21:39 -159.850226 3.206640 BFGS: 127 14:21:39 -160.337599 3.032605 BFGS: 128 14:21:39 -160.791988 3.037416 BFGS: 129 14:21:40 -161.221331 3.043153 BFGS: 130 14:21:40 -161.631705 3.054827 BFGS: 131 14:21:40 -162.026069 3.063870 BFGS: 132 14:21:40 -162.410094 3.077915 BFGS: 133 14:21:41 -162.788391 3.088970 BFGS: 134 14:21:41 -163.163761 3.101368 BFGS: 135 14:21:42 -163.539170 3.114668 BFGS: 136 14:21:42 -163.916161 3.129311 BFGS: 137 14:21:42 -164.301620 3.147467 BFGS: 138 14:21:43 -164.705943 3.171406 BFGS: 139 14:21:43 -165.144892 3.205464 BFGS: 140 14:21:43 -165.634963 3.253307 BFGS: 141 14:21:44 -166.167930 3.315131 BFGS: 142 14:21:44 -166.694546 3.383057 BFGS: 143 14:21:44 -167.173709 3.567651 BFGS: 144 14:21:45 -167.597697 3.990553 BFGS: 145 14:21:45 -167.976798 4.332944 BFGS: 146 14:21:45 -168.320354 4.608847 BFGS: 147 14:21:46 -168.631118 4.823443 BFGS: 148 14:21:46 -169.053278 5.057328 BFGS: 149 14:21:47 -169.475272 5.263228 BFGS: 150 14:21:47 -169.860282 5.407483 BFGS: 151 14:21:47 -170.249264 5.527324 BFGS: 152 14:21:47 -170.644146 5.645623 BFGS: 153 14:21:48 -171.189446 5.821885 BFGS: 154 14:21:48 -171.988184 5.952104 BFGS: 155 14:21:48 -172.539941 6.027720 BFGS: 156 14:21:48 -173.230585 6.061223 BFGS: 157 14:21:48 -173.899162 6.391912 BFGS: 158 14:21:48 -174.554276 6.654344 BFGS: 159 14:21:48 -175.229199 6.733012 BFGS: 160 14:21:49 -175.916745 6.771617 BFGS: 161 14:21:49 -176.620688 6.741898 BFGS: 162 14:21:49 -177.322607 6.664759 BFGS: 163 14:21:49 -178.016701 6.545126 BFGS: 164 14:21:49 -178.706794 6.390057 BFGS: 165 14:21:49 -179.394966 6.202641 BFGS: 166 14:21:50 -180.081869 5.991980 BFGS: 167 14:21:50 -180.766661 5.763600 BFGS: 168 14:21:50 -181.447614 5.524296 BFGS: 169 14:21:50 -182.122106 5.284351 BFGS: 170 14:21:50 -182.788748 5.317095 BFGS: 171 14:21:50 -183.446231 5.360983 BFGS: 172 14:21:51 -184.094164 5.404607 BFGS: 173 14:21:51 -184.732451 5.447918 BFGS: 174 14:21:51 -185.361516 5.490643 BFGS: 175 14:21:52 -185.982182 5.524477 BFGS: 176 14:21:52 -186.594776 5.564548 BFGS: 177 14:21:52 -187.201460 5.602315 BFGS: 178 14:21:53 -187.803007 5.637426 BFGS: 179 14:21:53 -188.401480 5.670275 BFGS: 180 14:21:54 -188.998127 5.700953 BFGS: 181 14:21:54 -189.595462 5.730144 BFGS: 182 14:21:55 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530 14:23:01 -335.629285 1.763069 BFGS: 531 14:23:01 -335.633101 1.731725 BFGS: 532 14:23:01 -335.636885 1.686363 BFGS: 533 14:23:01 -335.639308 1.644244 BFGS: 534 14:23:01 -335.640763 1.620517 BFGS: 535 14:23:01 -335.641817 1.609783 BFGS: 536 14:23:01 -335.642610 1.610004 BFGS: 537 14:23:01 -335.643083 1.615468 BFGS: 538 14:23:02 -335.643342 1.620821 BFGS: 539 14:23:02 -335.643486 1.623845 BFGS: 540 14:23:02 -335.643565 1.624660 BFGS: 541 14:23:02 -335.643609 1.623742 BFGS: 542 14:23:02 -335.643635 1.621492 BFGS: 543 14:23:02 -335.643653 1.618151 BFGS: 544 14:23:02 -335.643668 1.614045 BFGS: 545 14:23:02 -335.643680 1.609664 BFGS: 546 14:23:02 -335.643689 1.606667 BFGS: 547 14:23:03 -335.643694 1.605538 BFGS: 548 14:23:03 -335.643696 1.605513 BFGS: 549 14:23:03 -335.643698 1.605861 BFGS: 550 14:23:03 -335.643698 1.606218 BFGS: 551 14:23:03 -335.643698 1.606517 BFGS: 552 14:23:03 -335.643699 1.606676 BFGS: 553 14:23:04 -335.643699 1.606806 BFGS: 554 14:23:04 -335.643699 1.606829 BFGS: 555 14:23:04 -335.643699 1.606871 BFGS: 556 14:23:04 -335.643699 1.606884 BFGS: 557 14:23:04 -335.643699 1.606921 BFGS: 558 14:23:04 -335.643699 1.606969 BFGS: 559 14:23:04 -335.643700 1.607056 BFGS: 560 14:23:04 -335.643701 1.607196 BFGS: 561 14:23:04 -335.643706 1.607431 BFGS: 562 14:23:04 -335.643717 1.607809 BFGS: 563 14:23:04 -335.643746 1.608406 BFGS: 564 14:23:04 -335.643823 1.609311 BFGS: 565 14:23:04 -335.644025 1.610596 BFGS: 566 14:23:05 -335.644552 1.612168 BFGS: 567 14:23:05 -335.645929 1.613345 BFGS: 568 14:23:05 -335.649520 1.611604 BFGS: 569 14:23:05 -335.658803 1.599227 BFGS: 570 14:23:05 -335.682308 1.614951 BFGS: 571 14:23:05 -335.738541 1.818840 BFGS: 572 14:23:05 -335.838815 1.898859 BFGS: 573 14:23:05 -335.947560 1.773657 BFGS: 574 14:23:05 -336.063036 1.479343 BFGS: 575 14:23:05 -336.172854 1.059498 BFGS: 576 14:23:05 -336.247705 0.437719 BFGS: 577 14:23:05 -336.256799 0.091462 BFGS: 578 14:23:06 -336.257594 0.068731 BFGS: 579 14:23:06 -336.257725 0.054799 BFGS: 580 14:23:06 -336.257823 0.059555 BFGS: 581 14:23:06 -336.257850 0.060276 BFGS: 582 14:23:06 -336.257948 0.061893 BFGS: 583 14:23:06 -336.258038 0.060574 BFGS: 584 14:23:06 -336.258305 0.051263 BFGS: 585 14:23:06 -336.258623 0.048505 BFGS: 586 14:23:06 -336.258879 0.028190 BFGS: 587 14:23:07 -336.258953 0.011271 BFGS: 588 14:23:07 -336.258961 0.012488 BFGS: 589 14:23:07 -336.258962 0.012611 BFGS: 590 14:23:07 -336.258962 0.012763 BFGS: 591 14:23:07 -336.258962 0.012805 BFGS: 592 14:23:07 -336.258963 0.012899 BFGS: 593 14:23:07 -336.258963 0.012914 BFGS: 594 14:23:07 -336.258963 0.012898 BFGS: 595 14:23:07 -336.258964 0.012756 BFGS: 596 14:23:08 -336.258965 0.012214 BFGS: 597 14:23:08 -336.258969 0.010805 BFGS: 598 14:23:08 -336.258976 0.009847 BFGS: 599 14:23:08 -336.258986 0.008329 BFGS: 600 14:23:08 -336.258991 0.005150 BFGS: 601 14:23:08 -336.258994 0.000585 BFGS: 602 14:23:09 -336.258994 0.000212 BFGS: 603 14:23:09 -336.258994 0.000041 BFGS: 604 14:23:09 -336.258994 0.000009 BFGS: 605 14:23:09 -336.258994 0.000003 BFGS: 606 14:23:09 -336.258994 0.000001 BFGS: 607 14:23:10 -336.258994 0.000000 BFGS: 608 14:23:10 -336.258994 0.000000 BFGS: 609 14:23:10 -336.258994 0.000000 BFGS: 610 14:23:10 -336.258994 0.000000 BFGS: 611 14:23:11 -336.258994 0.000000 BFGS: 612 14:23:11 -336.258994 0.000000 Minimization converged after 612 steps. Maximum force component: 8.276881084023002e-09 eV/Angstrom Maximum stress component: 5.7664556062514864e-11 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.20075853e-30 0.00000000e+00 9.52228079e-01] [4.51160332e-29 8.55988906e-29 8.26859924e-01] [0.00000000e+00 0.00000000e+00 6.95926760e-01] [0.00000000e+00 0.00000000e+00 1.31810109e-01] [0.00000000e+00 0.00000000e+00 3.18856372e-01] [0.00000000e+00 0.00000000e+00 4.45052646e-01] [0.00000000e+00 0.00000000e+00 5.71006376e-01] [3.33333333e-01 6.66666667e-01 2.26381405e-01] [3.33333333e-01 6.66666667e-01 1.00485347e-01] [3.33333333e-01 6.66666667e-01 3.52969730e-01] [3.33333333e-01 6.66666667e-01 5.55650807e-01] [3.33333333e-01 6.66666667e-01 8.43575761e-01] [3.33333333e-01 6.66666667e-01 9.72394713e-01] [6.66666667e-01 3.33333333e-01 6.72469998e-01] [6.66666667e-01 3.33333333e-01 1.15753851e-01] [6.66666667e-01 3.33333333e-01 3.36196484e-01] [6.66666667e-01 3.33333333e-01 5.38705977e-01] [6.66666667e-01 3.33333333e-01 8.58247340e-01] [0.00000000e+00 0.00000000e+00 8.88271231e-01] [1.91467926e-29 3.42395562e-29 7.63712276e-01] [0.00000000e+00 0.00000000e+00 6.34056434e-01] [0.00000000e+00 0.00000000e+00 5.09710678e-01] [3.29539466e-30 8.55988906e-30 3.81873055e-01] [0.00000000e+00 0.00000000e+00 2.50964963e-01] [1.74252661e-30 3.20995840e-30 6.81128173e-02] [3.33333333e-01 6.66666667e-01 3.62921413e-02] [3.33333333e-01 6.66666667e-01 1.63055721e-01] [3.33333333e-01 6.66666667e-01 2.91213026e-01] [3.33333333e-01 6.66666667e-01 4.89968731e-01] [3.33333333e-01 6.66666667e-01 7.16534691e-01] [3.33333333e-01 6.66666667e-01 9.09633731e-01] [6.66666667e-01 3.33333333e-01 7.38676762e-01] [6.66666667e-01 3.33333333e-01 6.02819396e-01] [6.66666667e-01 3.33333333e-01 4.70054926e-01] [6.66666667e-01 3.33333333e-01 2.70732366e-01] [6.66666667e-01 3.33333333e-01 1.65100768e-04]] cellpar = Cell([[3.405270719483992, 1.6002776462540807e-17, 1.4753395406022905e-16], [-1.702635359741996, 2.9490509498364634, 1.175461964473377e-14], [2.2885091686641894e-15, 1.9820795721930354e-13, 33.6814736597685]]) forces = [[-1.43994801e-25 -1.24714009e-23 -2.11926487e-09] [-3.82718015e-25 -3.31472371e-23 -5.63270924e-09] [ 5.31002289e-25 4.59901496e-23 7.81510508e-09] [-5.62320647e-25 -4.87076480e-23 -8.27688108e-09] [ 2.86401859e-25 2.48103004e-23 4.21600534e-09] [ 1.86763172e-25 1.61755729e-23 2.74871473e-09] [-4.11340779e-25 -3.56262569e-23 -6.05396902e-09] [-4.64579314e-25 -4.02372506e-23 -6.83751507e-09] [ 2.53592181e-25 2.19636385e-23 3.73228060e-09] [-1.27137276e-26 -1.10113694e-24 -1.87116175e-10] [ 2.47600032e-25 2.14446581e-23 3.64409026e-09] [-5.91354385e-26 -5.12172493e-24 -8.70334602e-10] [ 4.22883854e-25 3.66260035e-23 6.22385595e-09] [-5.13859684e-26 -4.44803621e-24 -7.55858909e-10] [ 2.11865155e-25 1.83496575e-23 3.11815689e-09] [ 7.01326072e-26 6.05413846e-24 1.02881334e-09] [ 4.43284953e-26 3.83929443e-24 6.52411215e-10] [ 3.40653282e-26 2.95040073e-24 5.01361528e-10] [ 1.27099662e-25 1.10081116e-23 1.87060815e-09] [ 2.66539242e-25 2.30840414e-23 3.92267274e-09] [-2.20676842e-25 -1.91128385e-23 -3.24784421e-09] [ 1.42933197e-25 1.23794554e-23 2.10364057e-09] [-2.31510499e-25 -2.00511424e-23 -3.40729017e-09] [ 1.17167406e-26 1.01478782e-24 1.72442871e-10] [ 1.03508899e-25 8.96491380e-24 1.52340760e-09] [ 6.83649853e-26 5.92109670e-24 1.00617183e-09] [ 4.87184394e-25 4.21950783e-23 7.17020869e-09] [-2.17338774e-25 -1.88237281e-23 -3.19871569e-09] [ 3.60500698e-26 3.12229935e-24 5.30572258e-10] [-5.71415202e-27 -4.94903151e-25 -8.40988812e-11] [-3.07285922e-25 -2.66140576e-23 -4.52252620e-09] [-1.64970054e-25 -1.42880692e-23 -2.42797127e-09] [ 2.01977356e-26 1.74932745e-24 2.97263174e-10] [-2.36160928e-25 -2.04539164e-23 -3.47573355e-09] [ 4.30498611e-26 3.72353879e-24 6.32749295e-10] [-1.23164977e-25 -1.06673282e-23 -1.81269885e-09]] stress = [ 5.76645561e-11 5.76645561e-11 -4.25552931e-11 -1.29718689e-25 -6.95182865e-26 -1.10346372e-26] energy per atom = -9.340527611998505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1