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 11:27:27 -104.575555 3.232983 BFGS: 1 11:27:27 -105.017572 3.218379 BFGS: 2 11:27:28 -105.493937 3.201810 BFGS: 3 11:27:28 -105.967883 3.184372 BFGS: 4 11:27:29 -106.439235 3.166001 BFGS: 5 11:27:29 -106.907816 3.146638 BFGS: 6 11:27:29 -107.373445 3.126227 BFGS: 7 11:27:29 -107.835943 3.104718 BFGS: 8 11:27:29 -108.295126 3.082063 BFGS: 9 11:27:29 -108.750806 3.058217 BFGS: 10 11:27:29 -109.202793 3.033137 BFGS: 11 11:27:29 -109.651091 3.006782 BFGS: 12 11:27:29 -110.099821 2.999475 BFGS: 13 11:27:29 -110.543382 2.970585 BFGS: 14 11:27:29 -110.982564 2.942920 BFGS: 15 11:27:29 -111.416996 2.911482 BFGS: 16 11:27:29 -111.846501 2.878480 BFGS: 17 11:27:29 -112.270862 2.843905 BFGS: 18 11:27:29 -112.689856 2.807736 BFGS: 19 11:27:29 -113.103247 2.769943 BFGS: 20 11:27:29 -113.510795 2.730490 BFGS: 21 11:27:30 -113.912249 2.689337 BFGS: 22 11:27:30 -114.307352 2.646441 BFGS: 23 11:27:30 -114.695839 2.601758 BFGS: 24 11:27:30 -115.077439 2.555241 BFGS: 25 11:27:30 -115.451871 2.506841 BFGS: 26 11:27:30 -115.818850 2.456508 BFGS: 27 11:27:30 -116.178081 2.404192 BFGS: 28 11:27:30 -116.529286 2.350208 BFGS: 29 11:27:30 -116.872137 2.293773 BFGS: 30 11:27:30 -117.206311 2.235195 BFGS: 31 11:27:31 -117.531481 2.174418 BFGS: 32 11:27:31 -117.847313 2.111387 BFGS: 33 11:27:31 -118.153464 2.046041 BFGS: 34 11:27:31 -118.449582 1.978324 BFGS: 35 11:27:31 -118.735307 1.908174 BFGS: 36 11:27:31 -119.010269 1.835530 BFGS: 37 11:27:31 -119.274122 1.761735 BFGS: 38 11:27:31 -119.526644 1.684098 BFGS: 39 11:27:31 -119.767232 1.603668 BFGS: 40 11:27:31 -119.995489 1.520461 BFGS: 41 11:27:31 -120.211003 1.434436 BFGS: 42 11:27:31 -120.413350 1.345535 BFGS: 43 11:27:31 -120.602098 1.253696 BFGS: 44 11:27:31 -120.776807 1.158857 BFGS: 45 11:27:31 -120.937027 1.060955 BFGS: 46 11:27:31 -121.082301 0.959932 BFGS: 47 11:27:31 -121.212165 0.855733 BFGS: 48 11:27:31 -121.326175 0.748612 BFGS: 49 11:27:31 -121.423921 0.638164 BFGS: 50 11:27:32 -121.504846 0.524189 BFGS: 51 11:27:32 -121.568483 0.406950 BFGS: 52 11:27:32 -121.614385 0.286516 BFGS: 53 11:27:32 -121.642149 0.163121 BFGS: 54 11:27:32 -121.651509 0.037599 BFGS: 55 11:27:32 -121.651546 0.036980 BFGS: 56 11:27:32 -121.653502 0.068731 BFGS: 57 11:27:33 -121.655725 0.108755 BFGS: 58 11:27:33 -121.657954 0.149100 BFGS: 59 11:27:33 -121.660277 0.190058 BFGS: 60 11:27:33 -121.662862 0.231495 BFGS: 61 11:27:33 -121.665803 0.273220 BFGS: 62 11:27:33 -121.669279 0.315299 BFGS: 63 11:27:33 -121.673520 0.357286 BFGS: 64 11:27:33 -121.678664 0.399296 BFGS: 65 11:27:33 -121.684877 0.441525 BFGS: 66 11:27:33 -121.692384 0.483554 BFGS: 67 11:27:33 -121.701457 0.524538 BFGS: 68 11:27:33 -121.712378 0.565987 BFGS: 69 11:27:33 -121.725407 0.606771 BFGS: 70 11:27:33 -121.740859 0.646952 BFGS: 71 11:27:33 -121.759070 0.686412 BFGS: 72 11:27:33 -121.780409 0.725053 BFGS: 73 11:27:33 -121.805261 0.762780 BFGS: 74 11:27:34 -121.834042 0.799479 BFGS: 75 11:27:34 -121.867198 0.835039 BFGS: 76 11:27:34 -121.905200 0.869350 BFGS: 77 11:27:34 -121.948552 0.902298 BFGS: 78 11:27:34 -121.997788 0.933793 BFGS: 79 11:27:34 -122.053478 0.963607 BFGS: 80 11:27:34 -122.116217 0.991737 BFGS: 81 11:27:35 -122.186642 1.017846 BFGS: 82 11:27:35 -122.265410 1.041913 BFGS: 83 11:27:35 -122.353303 1.061363 BFGS: 84 11:27:35 -122.451908 1.080426 BFGS: 85 11:27:35 -122.561082 1.096912 BFGS: 86 11:27:35 -122.681613 1.112157 BFGS: 87 11:27:35 -122.814325 1.206129 BFGS: 88 11:27:35 -122.960054 1.304775 BFGS: 89 11:27:36 -123.119720 1.407871 BFGS: 90 11:27:36 -123.294249 1.515111 BFGS: 91 11:27:36 -123.484659 1.626860 BFGS: 92 11:27:37 -123.691921 1.742859 BFGS: 93 11:27:37 -123.917233 1.863040 BFGS: 94 11:27:37 -124.161585 1.987149 BFGS: 95 11:27:37 -124.426228 2.114900 BFGS: 96 11:27:38 -124.712576 2.246166 BFGS: 97 11:27:38 -125.022294 2.380987 BFGS: 98 11:27:38 -125.357230 2.518489 BFGS: 99 11:27:38 -125.719993 2.657225 BFGS: 100 11:27:39 -126.113679 2.798141 BFGS: 101 11:27:39 -126.542402 2.939500 BFGS: 102 11:27:39 -127.012055 3.080782 BFGS: 103 11:27:40 -127.530746 3.221239 BFGS: 104 11:27:40 -128.109657 3.358189 BFGS: 105 11:27:40 -128.764402 3.568638 BFGS: 106 11:27:40 -129.514024 4.004252 BFGS: 107 11:27:41 -130.344238 4.457730 BFGS: 108 11:27:41 -131.156417 4.868605 BFGS: 109 11:27:41 -131.956921 5.237138 BFGS: 110 11:27:42 -132.754527 5.572311 BFGS: 111 11:27:42 -133.560164 5.881753 BFGS: 112 11:27:42 -134.386814 6.172075 BFGS: 113 11:27:43 -135.247244 6.448191 BFGS: 114 11:27:43 -136.151255 6.705453 BFGS: 115 11:27:43 -137.102837 6.938099 BFGS: 116 11:27:44 -138.100981 7.131695 BFGS: 117 11:27:44 -139.139303 7.264588 BFGS: 118 11:27:44 -140.181969 7.309046 BFGS: 119 11:27:45 -141.217403 7.240266 BFGS: 120 11:27:45 -142.243431 7.065653 BFGS: 121 11:27:45 -143.253909 6.779710 BFGS: 122 11:27:45 -144.241509 6.407838 BFGS: 123 11:27:46 -145.179681 5.983297 BFGS: 124 11:27:46 -146.073123 5.532763 BFGS: 125 11:27:46 -146.929954 5.088808 BFGS: 126 11:27:47 -147.764626 4.629030 BFGS: 127 11:27:47 -148.472691 4.240931 BFGS: 128 11:27:47 -149.090334 3.912528 BFGS: 129 11:27:48 -149.648390 3.628579 BFGS: 130 11:27:48 -150.167660 3.378645 BFGS: 131 11:27:48 -150.663099 3.391458 BFGS: 132 11:27:48 -151.145141 3.426810 BFGS: 133 11:27:49 -151.621798 3.465575 BFGS: 134 11:27:49 -152.098924 3.501598 BFGS: 135 11:27:49 -152.576861 3.537025 BFGS: 136 11:27:49 -153.056808 3.573588 BFGS: 137 11:27:49 -153.540244 3.610379 BFGS: 138 11:27:50 -154.027861 3.652705 BFGS: 139 11:27:50 -154.521369 3.691252 BFGS: 140 11:27:50 -155.021632 3.733635 BFGS: 141 11:27:51 -155.530090 3.773439 BFGS: 142 11:27:51 -156.048332 3.817319 BFGS: 143 11:27:51 -156.578519 3.858949 BFGS: 144 11:27:51 -157.123374 3.902529 BFGS: 145 11:27:52 -157.686028 3.945492 BFGS: 146 11:27:52 -158.270227 3.986998 BFGS: 147 11:27:52 -158.881139 4.027888 BFGS: 148 11:27:52 -159.525419 4.138318 BFGS: 149 11:27:52 -160.211685 4.312467 BFGS: 150 11:27:52 -160.951136 4.486861 BFGS: 151 11:27:52 -161.757707 4.670877 BFGS: 152 11:27:52 -162.648696 4.879112 BFGS: 153 11:27:52 -163.643822 5.088871 BFGS: 154 11:27:52 -164.762534 5.292356 BFGS: 155 11:27:53 -165.981256 5.479843 BFGS: 156 11:27:53 -167.235568 5.634437 BFGS: 157 11:27:53 -168.523382 5.756111 BFGS: 158 11:27:53 -169.851744 5.843680 BFGS: 159 11:27:53 -171.235110 5.894990 BFGS: 160 11:27:53 -172.525089 5.905675 BFGS: 161 11:27:53 -173.514758 5.952295 BFGS: 162 11:27:53 -174.958505 6.002581 BFGS: 163 11:27:53 -176.313081 6.030625 BFGS: 164 11:27:54 -177.571685 6.038919 BFGS: 165 11:27:54 -178.741564 6.030358 BFGS: 166 11:27:54 -179.835014 6.007650 BFGS: 167 11:27:54 -180.864678 6.030066 BFGS: 168 11:27:54 -181.843168 6.146410 BFGS: 169 11:27:54 -182.783053 6.206647 BFGS: 170 11:27:55 -183.693032 6.212275 BFGS: 171 11:27:55 -184.581928 6.163617 BFGS: 172 11:27:55 -185.456601 6.059890 BFGS: 173 11:27:55 -186.322764 5.899137 BFGS: 174 11:27:55 -187.184402 5.678718 BFGS: 175 11:27:56 -188.042694 5.545824 BFGS: 176 11:27:56 -188.899511 5.617772 BFGS: 177 11:27:56 -189.754750 5.679391 BFGS: 178 11:27:56 -190.606740 5.731490 BFGS: 179 11:27:57 -191.454427 5.773263 BFGS: 180 11:27:57 -192.295553 5.805538 BFGS: 181 11:27:57 -193.129723 5.829419 BFGS: 182 11:27:58 -193.951381 5.844682 BFGS: 183 11:27:58 -194.758544 5.852495 BFGS: 184 11:27:58 -195.548143 5.853865 BFGS: 185 11:27:58 -196.320367 5.849751 BFGS: 186 11:27:59 -197.074054 5.840520 BFGS: 187 11:27:59 -197.808707 5.827205 BFGS: 188 11:27:59 -198.526022 5.810400 BFGS: 189 11:27:59 -199.226641 5.790573 BFGS: 190 11:28:00 -199.914469 5.768576 BFGS: 191 11:28:00 -200.591472 5.744645 BFGS: 192 11:28:00 -201.259980 5.935364 BFGS: 193 11:28:00 -201.922099 6.135687 BFGS: 194 11:28:01 -202.579977 6.329654 BFGS: 195 11:28:01 -203.235207 6.519337 BFGS: 196 11:28:01 -203.889055 6.707140 BFGS: 197 11:28:01 -204.542844 6.893897 BFGS: 198 11:28:02 -205.197518 7.081967 BFGS: 199 11:28:02 -205.852626 7.270437 BFGS: 200 11:28:02 -206.508040 7.458608 BFGS: 201 11:28:02 -207.164123 7.647894 BFGS: 202 11:28:03 -207.820888 7.836136 BFGS: 203 11:28:03 -208.478049 8.018084 BFGS: 204 11:28:03 -209.135674 8.195622 BFGS: 205 11:28:03 -209.793098 8.368779 BFGS: 206 11:28:03 -210.449829 8.533866 BFGS: 207 11:28:03 -211.105166 8.691260 BFGS: 208 11:28:03 -211.758040 8.889663 BFGS: 209 11:28:03 -212.407879 9.161572 BFGS: 210 11:28:03 -213.053038 9.414128 BFGS: 211 11:28:03 -213.692443 9.645440 BFGS: 212 11:28:03 -214.325382 9.852496 BFGS: 213 11:28:03 -214.950793 10.034181 BFGS: 214 11:28:03 -215.567933 10.189070 BFGS: 215 11:28:03 -216.176255 10.317119 BFGS: 216 11:28:04 -216.776068 10.419074 BFGS: 217 11:28:04 -217.367329 10.496425 BFGS: 218 11:28:04 -217.951733 10.548790 BFGS: 219 11:28:04 -218.530302 10.579759 BFGS: 220 11:28:04 -219.104190 10.589828 BFGS: 221 11:28:04 -219.675027 10.580439 BFGS: 222 11:28:05 -220.243694 10.554836 BFGS: 223 11:28:05 -220.811194 10.514967 BFGS: 224 11:28:05 -221.378016 10.463204 BFGS: 225 11:28:05 -221.944558 10.401162 BFGS: 226 11:28:05 -222.510743 10.330561 BFGS: 227 11:28:05 -223.076449 10.252177 BFGS: 228 11:28:05 -223.641300 10.167157 BFGS: 229 11:28:05 -224.204703 10.076649 BFGS: 230 11:28:06 -224.765454 9.982531 BFGS: 231 11:28:06 -225.323187 9.952194 BFGS: 232 11:28:06 -225.876658 9.937482 BFGS: 233 11:28:06 -226.424876 9.912573 BFGS: 234 11:28:07 -226.966374 9.879281 BFGS: 235 11:28:07 -227.499309 9.837327 BFGS: 236 11:28:07 -228.024219 9.786447 BFGS: 237 11:28:07 -228.540780 9.728993 BFGS: 238 11:28:08 -229.049430 9.660661 BFGS: 239 11:28:08 -229.550841 9.585344 BFGS: 240 11:28:08 -230.046672 9.503696 BFGS: 241 11:28:08 -230.537338 9.422361 BFGS: 242 11:28:08 -231.026917 9.334113 BFGS: 243 11:28:09 -231.516218 9.243079 BFGS: 244 11:28:09 -232.008143 9.147640 BFGS: 245 11:28:09 -232.504065 9.050364 BFGS: 246 11:28:09 -233.005152 8.952733 BFGS: 247 11:28:10 -233.512965 8.854149 BFGS: 248 11:28:10 -234.027931 8.755611 BFGS: 249 11:28:10 -234.550213 8.657111 BFGS: 250 11:28:10 -235.078420 8.620503 BFGS: 251 11:28:10 -235.612743 8.612686 BFGS: 252 11:28:10 -236.151460 8.610913 BFGS: 253 11:28:10 -236.694560 8.613673 BFGS: 254 11:28:10 -237.239695 8.621724 BFGS: 255 11:28:10 -237.787740 8.742686 BFGS: 256 11:28:11 -238.337775 8.917718 BFGS: 257 11:28:11 -238.889149 9.085598 BFGS: 258 11:28:11 -239.441397 9.245241 BFGS: 259 11:28:11 -239.994168 9.396199 BFGS: 260 11:28:11 -240.547554 9.538583 BFGS: 261 11:28:11 -241.101073 9.672037 BFGS: 262 11:28:11 -241.655743 9.798697 BFGS: 263 11:28:11 -242.210643 9.918887 BFGS: 264 11:28:11 -242.766885 10.033466 BFGS: 265 11:28:11 -243.324066 10.144874 BFGS: 266 11:28:12 -243.882612 10.253615 BFGS: 267 11:28:12 -244.442487 10.359338 BFGS: 268 11:28:12 -245.001983 10.463226 BFGS: 269 11:28:12 -245.562596 10.565731 BFGS: 270 11:28:12 -246.124030 10.663079 BFGS: 271 11:28:12 -246.686653 10.760602 BFGS: 272 11:28:12 -247.249810 10.852906 BFGS: 273 11:28:12 -247.813864 10.943384 BFGS: 274 11:28:12 -248.378629 11.028997 BFGS: 275 11:28:13 -248.944626 11.111753 BFGS: 276 11:28:13 -249.511167 11.188034 BFGS: 277 11:28:13 -250.079461 11.262856 BFGS: 278 11:28:13 -250.649059 11.341705 BFGS: 279 11:28:13 -251.220420 11.403651 BFGS: 280 11:28:13 -251.795052 11.469409 BFGS: 281 11:28:13 -252.373215 11.529855 BFGS: 282 11:28:13 -252.955540 11.637476 BFGS: 283 11:28:13 -253.542543 11.847025 BFGS: 284 11:28:14 -254.134507 12.102459 BFGS: 285 11:28:14 -254.731798 12.359319 BFGS: 286 11:28:14 -255.333349 12.595477 BFGS: 287 11:28:14 -255.940503 12.847890 BFGS: 288 11:28:14 -256.551872 13.062618 BFGS: 289 11:28:14 -257.168059 13.322083 BFGS: 290 11:28:14 -257.786378 13.491425 BFGS: 291 11:28:14 -258.409663 13.798417 BFGS: 292 11:28:14 -259.033414 13.868096 BFGS: 293 11:28:15 -259.663551 14.243021 BFGS: 294 11:28:15 -260.291787 14.287438 BFGS: 295 11:28:15 -260.926843 14.598176 BFGS: 296 11:28:15 -261.562238 14.694948 BFGS: 297 11:28:16 -262.202676 14.940842 BFGS: 298 11:28:16 -262.845147 15.063148 BFGS: 299 11:28:16 -263.492760 15.270949 BFGS: 300 11:28:16 -264.144284 15.387079 BFGS: 301 11:28:16 -264.800850 15.577948 BFGS: 302 11:28:17 -265.463166 15.670121 BFGS: 303 11:28:17 -266.131941 15.865568 BFGS: 304 11:28:17 -266.807487 15.908129 BFGS: 305 11:28:17 -267.489283 16.126400 BFGS: 306 11:28:17 -268.181377 16.111815 BFGS: 307 11:28:18 -268.879276 16.310674 BFGS: 308 11:28:18 -269.590003 16.306499 BFGS: 309 11:28:18 -270.311824 16.429899 BFGS: 310 11:28:18 -271.051686 16.506147 BFGS: 311 11:28:19 -271.809741 17.021510 BFGS: 312 11:28:19 -272.594552 17.544731 BFGS: 313 11:28:19 -273.406933 18.069125 BFGS: 314 11:28:19 -274.261691 18.605494 BFGS: 315 11:28:20 -275.161360 19.137104 BFGS: 316 11:28:20 -276.092578 19.645376 BFGS: 317 11:28:20 -277.017743 20.085698 BFGS: 318 11:28:20 -277.941667 20.458225 BFGS: 319 11:28:20 -278.883406 20.765820 BFGS: 320 11:28:20 -279.840159 20.996518 BFGS: 321 11:28:20 -280.800865 21.147541 BFGS: 322 11:28:21 -281.756159 21.215357 BFGS: 323 11:28:21 -282.704700 21.196664 BFGS: 324 11:28:21 -283.656950 21.104996 BFGS: 325 11:28:21 -284.609166 20.929443 BFGS: 326 11:28:21 -285.571910 20.682711 BFGS: 327 11:28:21 -286.538889 20.368733 BFGS: 328 11:28:21 -287.522607 19.999019 BFGS: 329 11:28:21 -288.519045 19.567316 BFGS: 330 11:28:21 -289.540516 19.081704 BFGS: 331 11:28:21 -290.589569 18.534890 BFGS: 332 11:28:22 -291.684148 17.914179 BFGS: 333 11:28:22 -292.840004 17.198634 BFGS: 334 11:28:22 -294.086659 16.359688 BFGS: 335 11:28:22 -295.465920 15.342698 BFGS: 336 11:28:22 -296.901875 14.184720 BFGS: 337 11:28:22 -298.250794 13.013810 BFGS: 338 11:28:23 -299.532355 11.850362 BFGS: 339 11:28:23 -300.756866 10.724346 BFGS: 340 11:28:23 -301.881190 9.703983 BFGS: 341 11:28:23 -302.897764 8.805346 BFGS: 342 11:28:23 -303.831497 8.010855 BFGS: 343 11:28:24 -304.699549 7.316251 BFGS: 344 11:28:24 -305.513838 6.702965 BFGS: 345 11:28:24 -306.276043 6.169255 BFGS: 346 11:28:24 -306.977505 5.900965 BFGS: 347 11:28:24 -307.626641 5.678463 BFGS: 348 11:28:24 -308.229590 5.431727 BFGS: 349 11:28:25 -308.793192 5.159423 BFGS: 350 11:28:25 -309.322344 5.009163 BFGS: 351 11:28:25 -309.824913 5.008639 BFGS: 352 11:28:25 -310.307707 4.992594 BFGS: 353 11:28:26 -310.777658 4.962222 BFGS: 354 11:28:26 -311.241021 4.919159 BFGS: 355 11:28:26 -311.703658 4.865878 BFGS: 356 11:28:26 -312.142173 4.914698 BFGS: 357 11:28:27 -312.545762 4.987029 BFGS: 358 11:28:27 -312.925287 5.058140 BFGS: 359 11:28:27 -313.289126 5.124313 BFGS: 360 11:28:27 -313.643574 5.233916 BFGS: 361 11:28:27 -313.993649 5.391641 BFGS: 362 11:28:28 -314.343665 5.490879 BFGS: 363 11:28:28 -314.696790 5.531124 BFGS: 364 11:28:28 -315.056284 5.645712 BFGS: 365 11:28:29 -315.425108 5.753968 BFGS: 366 11:28:29 -315.804240 5.818967 BFGS: 367 11:28:29 -316.187999 5.838155 BFGS: 368 11:28:29 -316.573029 5.812795 BFGS: 369 11:28:30 -316.970956 5.746029 BFGS: 370 11:28:30 -317.393870 5.640550 BFGS: 371 11:28:30 -317.852621 5.500728 BFGS: 372 11:28:30 -318.300435 5.350459 BFGS: 373 11:28:30 -318.738220 5.202005 BFGS: 374 11:28:30 -319.172764 5.089640 BFGS: 375 11:28:30 -319.606957 5.061678 BFGS: 376 11:28:30 -320.040439 5.028361 BFGS: 377 11:28:31 -320.461513 4.995871 BFGS: 378 11:28:31 -320.865407 4.953716 BFGS: 379 11:28:31 -321.248455 4.899054 BFGS: 380 11:28:31 -321.607147 4.950771 BFGS: 381 11:28:32 -321.940464 5.047488 BFGS: 382 11:28:32 -322.252301 5.107759 BFGS: 383 11:28:32 -322.542028 5.116520 BFGS: 384 11:28:32 -322.809657 5.073269 BFGS: 385 11:28:33 -323.066000 4.975371 BFGS: 386 11:28:33 -323.317166 4.840227 BFGS: 387 11:28:33 -323.566015 4.677901 BFGS: 388 11:28:33 -323.813578 4.497937 BFGS: 389 11:28:33 -324.060098 4.306562 BFGS: 390 11:28:34 -324.305551 4.111717 BFGS: 391 11:28:34 -324.549650 3.908249 BFGS: 392 11:28:34 -324.792045 3.707966 BFGS: 393 11:28:34 -325.032404 3.704120 BFGS: 394 11:28:35 -325.270591 3.708378 BFGS: 395 11:28:35 -325.507066 3.708559 BFGS: 396 11:28:35 -325.741371 3.704220 BFGS: 397 11:28:35 -325.974887 3.694267 BFGS: 398 11:28:36 -326.207280 3.677759 BFGS: 399 11:28:36 -326.439566 3.652927 BFGS: 400 11:28:36 -326.673633 3.618323 BFGS: 401 11:28:36 -326.910002 3.569124 BFGS: 402 11:28:36 -327.146630 3.502509 BFGS: 403 11:28:36 -327.372994 3.419928 BFGS: 404 11:28:37 -327.595453 3.319989 BFGS: 405 11:28:37 -327.820229 3.200877 BFGS: 406 11:28:37 -328.052171 3.061720 BFGS: 407 11:28:37 -328.283484 2.945643 BFGS: 408 11:28:37 -328.520787 3.170774 BFGS: 409 11:28:37 -328.748199 3.458401 BFGS: 410 11:28:37 -328.967575 3.810529 BFGS: 411 11:28:37 -329.152948 4.146304 BFGS: 412 11:28:38 -329.304021 4.394780 BFGS: 413 11:28:38 -329.424069 4.531629 BFGS: 414 11:28:38 -329.537676 4.601262 BFGS: 415 11:28:38 -329.654825 4.634879 BFGS: 416 11:28:38 -329.781556 4.616661 BFGS: 417 11:28:38 -329.922079 4.555433 BFGS: 418 11:28:38 -330.078761 4.434567 BFGS: 419 11:28:38 -330.253227 4.206709 BFGS: 420 11:28:38 -330.398365 3.897350 BFGS: 421 11:28:38 -330.521307 3.516498 BFGS: 422 11:28:38 -330.635949 3.054966 BFGS: 423 11:28:38 -330.754351 2.499594 BFGS: 424 11:28:38 -330.893209 2.306245 BFGS: 425 11:28:39 -331.018032 2.372582 BFGS: 426 11:28:39 -331.132409 2.251085 BFGS: 427 11:28:39 -331.242999 1.973302 BFGS: 428 11:28:39 -331.344939 1.540295 BFGS: 429 11:28:39 -331.421675 1.416355 BFGS: 430 11:28:39 -331.473173 1.365212 BFGS: 431 11:28:39 -331.534714 1.338155 BFGS: 432 11:28:40 -331.598342 1.346335 BFGS: 433 11:28:40 -331.669075 1.381845 BFGS: 434 11:28:40 -331.743595 1.428768 BFGS: 435 11:28:40 -331.802713 1.461983 BFGS: 436 11:28:40 -331.841448 1.458876 BFGS: 437 11:28:40 -331.873426 1.422126 BFGS: 438 11:28:40 -331.903337 1.515627 BFGS: 439 11:28:40 -331.934494 1.591201 BFGS: 440 11:28:41 -331.967175 1.607724 BFGS: 441 11:28:41 -332.000507 1.563705 BFGS: 442 11:28:41 -332.028703 1.491665 BFGS: 443 11:28:41 -332.053147 1.553488 BFGS: 444 11:28:41 -332.076590 1.704825 BFGS: 445 11:28:41 -332.098544 1.785862 BFGS: 446 11:28:41 -332.117289 1.794255 BFGS: 447 11:28:42 -332.129669 1.759266 BFGS: 448 11:28:42 -332.136919 1.731243 BFGS: 449 11:28:42 -332.142688 1.724955 BFGS: 450 11:28:42 -332.149191 1.737216 BFGS: 451 11:28:42 -332.156013 1.758834 BFGS: 452 11:28:42 -332.161511 1.770285 BFGS: 453 11:28:42 -332.164926 1.763572 BFGS: 454 11:28:42 -332.167291 1.750506 BFGS: 455 11:28:42 -332.169599 1.740433 BFGS: 456 11:28:42 -332.172440 1.740643 BFGS: 457 11:28:43 -332.176623 1.758861 BFGS: 458 11:28:43 -332.183444 1.803071 BFGS: 459 11:28:43 -332.194468 1.875467 BFGS: 460 11:28:43 -332.210169 1.952502 BFGS: 461 11:28:43 -332.228888 1.977114 BFGS: 462 11:28:43 -332.249300 1.907138 BFGS: 463 11:28:43 -332.272295 1.746648 BFGS: 464 11:28:44 -332.297910 1.537653 BFGS: 465 11:28:44 -332.323115 1.352492 BFGS: 466 11:28:44 -332.343715 1.251731 BFGS: 467 11:28:44 -332.359626 1.231753 BFGS: 468 11:28:44 -332.373423 1.253100 BFGS: 469 11:28:45 -332.386776 1.270693 BFGS: 470 11:28:45 -332.397940 1.238142 BFGS: 471 11:28:45 -332.404213 1.155871 BFGS: 472 11:28:45 -332.407430 1.074020 BFGS: 473 11:28:45 -332.409522 1.020595 BFGS: 474 11:28:45 -332.411063 1.006018 BFGS: 475 11:28:45 -332.412216 1.027414 BFGS: 476 11:28:46 -332.413133 1.069043 BFGS: 477 11:28:46 -332.413926 1.111905 BFGS: 478 11:28:46 -332.414630 1.142670 BFGS: 479 11:28:46 -332.415171 1.141078 BFGS: 480 11:28:46 -332.415750 1.112780 BFGS: 481 11:28:46 -332.416231 1.074232 BFGS: 482 11:28:46 -332.416773 1.030083 BFGS: 483 11:28:46 -332.417306 1.001074 BFGS: 484 11:28:46 -332.417942 0.989677 BFGS: 485 11:28:46 -332.418848 0.995299 BFGS: 486 11:28:46 -332.420320 1.016588 BFGS: 487 11:28:47 -332.422327 1.044568 BFGS: 488 11:28:47 -332.424104 1.057107 BFGS: 489 11:28:47 -332.424915 1.044453 BFGS: 490 11:28:47 -332.425162 1.028542 BFGS: 491 11:28:47 -332.425294 1.018467 BFGS: 492 11:28:47 -332.425445 1.011223 BFGS: 493 11:28:47 -332.425643 1.010410 BFGS: 494 11:28:47 -332.425987 1.018291 BFGS: 495 11:28:47 -332.426516 1.034877 BFGS: 496 11:28:47 -332.427375 1.055962 BFGS: 497 11:28:47 -332.428665 1.067571 BFGS: 498 11:28:47 -332.430344 1.049320 BFGS: 499 11:28:48 -332.431969 0.991384 BFGS: 500 11:28:48 -332.433019 0.928897 BFGS: 501 11:28:48 -332.433639 0.887931 BFGS: 502 11:28:48 -332.434018 0.877552 BFGS: 503 11:28:48 -332.434348 0.887106 BFGS: 504 11:28:48 -332.434579 0.906764 BFGS: 505 11:28:48 -332.434734 0.924610 BFGS: 506 11:28:48 -332.434824 0.934121 BFGS: 507 11:28:48 -332.434878 0.937650 BFGS: 508 11:28:48 -332.434910 0.937829 BFGS: 509 11:28:48 -332.434932 0.937290 BFGS: 510 11:28:49 -332.434947 0.937558 BFGS: 511 11:28:49 -332.434960 0.939274 BFGS: 512 11:28:49 -332.434968 0.941757 BFGS: 513 11:28:49 -332.434974 0.944058 BFGS: 514 11:28:49 -332.434978 0.945034 BFGS: 515 11:28:49 -332.434980 0.944691 BFGS: 516 11:28:49 -332.434981 0.943325 BFGS: 517 11:28:49 -332.434982 0.941424 BFGS: 518 11:28:49 -332.434983 0.939891 BFGS: 519 11:28:49 -332.434983 0.938792 BFGS: 520 11:28:49 -332.434983 0.938294 BFGS: 521 11:28:49 -332.434983 0.938033 BFGS: 522 11:28:50 -332.434983 0.938030 BFGS: 523 11:28:50 -332.434983 0.938128 BFGS: 524 11:28:50 -332.434983 0.938206 BFGS: 525 11:28:50 -332.434983 0.938599 BFGS: 526 11:28:50 -332.434983 0.939097 BFGS: 527 11:28:50 -332.434984 0.940081 BFGS: 528 11:28:50 -332.434984 0.941645 BFGS: 529 11:28:50 -332.434985 0.944307 BFGS: 530 11:28:50 -332.434989 0.948669 BFGS: 531 11:28:50 -332.434998 0.955875 BFGS: 532 11:28:50 -332.435021 0.967688 BFGS: 533 11:28:50 -332.435082 0.987068 BFGS: 534 11:28:51 -332.435241 1.018806 BFGS: 535 11:28:51 -332.435661 1.070678 BFGS: 536 11:28:51 -332.436767 1.154738 BFGS: 537 11:28:51 -332.439662 1.287631 BFGS: 538 11:28:51 -332.447091 1.484798 BFGS: 539 11:28:51 -332.464372 1.719583 BFGS: 540 11:28:51 -332.484154 1.809869 BFGS: 541 11:28:51 -332.506284 1.804890 BFGS: 542 11:28:51 -332.528526 1.735595 BFGS: 543 11:28:52 -332.549556 1.631420 BFGS: 544 11:28:52 -332.569191 1.504731 BFGS: 545 11:28:52 -332.586285 1.385293 BFGS: 546 11:28:52 -332.601218 1.294450 BFGS: 547 11:28:52 -332.618015 1.159311 BFGS: 548 11:28:52 -332.635189 1.055338 BFGS: 549 11:28:52 -332.666495 1.003497 BFGS: 550 11:28:53 -332.711691 1.002680 BFGS: 551 11:28:53 -332.782386 1.390956 BFGS: 552 11:28:53 -332.874808 1.818203 BFGS: 553 11:28:53 -333.002201 2.311640 BFGS: 554 11:28:53 -333.159572 2.800749 BFGS: 555 11:28:53 -333.352758 3.274372 BFGS: 556 11:28:53 -333.576587 3.686084 BFGS: 557 11:28:54 -333.826944 4.003846 BFGS: 558 11:28:54 -334.094357 4.200536 BFGS: 559 11:28:54 -334.370408 4.263860 BFGS: 560 11:28:54 -334.650225 4.195043 BFGS: 561 11:28:54 -334.897254 4.048192 BFGS: 562 11:28:54 -335.118804 3.819665 BFGS: 563 11:28:55 -335.312436 3.547122 BFGS: 564 11:28:55 -335.481393 3.242233 BFGS: 565 11:28:55 -335.625980 2.917135 BFGS: 566 11:28:55 -335.749001 2.575869 BFGS: 567 11:28:55 -335.852295 2.240289 BFGS: 568 11:28:55 -335.939263 1.904565 BFGS: 569 11:28:55 -336.012174 1.588387 BFGS: 570 11:28:56 -336.073947 1.284289 BFGS: 571 11:28:56 -336.126849 1.076346 BFGS: 572 11:28:56 -336.173078 1.052119 BFGS: 573 11:28:56 -336.214157 1.021621 BFGS: 574 11:28:56 -336.251384 0.987319 BFGS: 575 11:28:57 -336.285543 0.949744 BFGS: 576 11:28:57 -336.317404 0.909587 BFGS: 577 11:28:57 -336.347200 0.866427 BFGS: 578 11:28:57 -336.375178 0.822146 BFGS: 579 11:28:57 -336.400701 0.776552 BFGS: 580 11:28:58 -336.423530 0.732290 BFGS: 581 11:28:58 -336.443588 0.687784 BFGS: 582 11:28:58 -336.460853 0.645180 BFGS: 583 11:28:58 -336.475014 0.602281 BFGS: 584 11:28:58 -336.485864 0.562123 BFGS: 585 11:28:58 -336.492893 0.520760 BFGS: 586 11:28:58 -336.495545 0.498283 BFGS: 587 11:28:59 -336.496517 0.494421 BFGS: 588 11:28:59 -336.497712 0.512032 BFGS: 589 11:28:59 -336.498218 0.530245 BFGS: 590 11:28:59 -336.498428 0.542744 BFGS: 591 11:28:59 -336.498517 0.557770 BFGS: 592 11:28:59 -336.498545 0.564335 BFGS: 593 11:28:59 -336.498602 0.582388 BFGS: 594 11:28:59 -336.498645 0.591696 BFGS: 595 11:28:59 -336.498803 0.612839 BFGS: 596 11:28:59 -336.499114 0.635296 BFGS: 597 11:29:00 -336.499946 0.664665 BFGS: 598 11:29:00 -336.501921 0.690773 BFGS: 599 11:29:00 -336.506560 0.690585 BFGS: 600 11:29:00 -336.515755 0.605845 BFGS: 601 11:29:00 -336.525745 0.449893 BFGS: 602 11:29:00 -336.534679 0.261518 BFGS: 603 11:29:00 -336.540700 0.127876 BFGS: 604 11:29:00 -336.541667 0.045501 BFGS: 605 11:29:00 -336.541747 0.017052 BFGS: 606 11:29:00 -336.541757 0.006157 BFGS: 607 11:29:00 -336.541758 0.005974 BFGS: 608 11:29:00 -336.541759 0.006376 BFGS: 609 11:29:01 -336.541759 0.006482 BFGS: 610 11:29:01 -336.541759 0.006595 BFGS: 611 11:29:01 -336.541759 0.006605 BFGS: 612 11:29:01 -336.541759 0.006616 BFGS: 613 11:29:01 -336.541759 0.006601 BFGS: 614 11:29:01 -336.541759 0.006546 BFGS: 615 11:29:01 -336.541759 0.006464 BFGS: 616 11:29:01 -336.541759 0.006292 BFGS: 617 11:29:01 -336.541759 0.005976 BFGS: 618 11:29:01 -336.541760 0.005354 BFGS: 619 11:29:02 -336.541762 0.005736 BFGS: 620 11:29:02 -336.541766 0.006591 BFGS: 621 11:29:02 -336.541771 0.005639 BFGS: 622 11:29:02 -336.541775 0.002691 BFGS: 623 11:29:02 -336.541776 0.000488 BFGS: 624 11:29:02 -336.541776 0.000078 BFGS: 625 11:29:02 -336.541776 0.000018 BFGS: 626 11:29:02 -336.541776 0.000007 BFGS: 627 11:29:02 -336.541776 0.000002 BFGS: 628 11:29:03 -336.541776 0.000000 BFGS: 629 11:29:03 -336.541776 0.000000 BFGS: 630 11:29:03 -336.541776 0.000000 BFGS: 631 11:29:03 -336.541776 0.000000 BFGS: 632 11:29:03 -336.541776 0.000000 BFGS: 633 11:29:03 -336.541776 0.000000 Minimization converged after 633 steps. Maximum force component: 9.65423714560327e-09 eV/Angstrom Maximum stress component: 1.536647975748174e-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 = [[0.00000000e+00 0.00000000e+00 2.66716477e-01] [0.00000000e+00 0.00000000e+00 3.96717567e-01] [0.00000000e+00 0.00000000e+00 5.26200470e-01] [1.69854304e-29 2.59970998e-29 6.59321445e-01] [0.00000000e+00 0.00000000e+00 7.88278523e-01] [0.00000000e+00 0.00000000e+00 9.19019149e-01] [0.00000000e+00 0.00000000e+00 5.14970592e-02] [3.33333333e-01 6.66666667e-01 6.81654681e-01] [3.33333333e-01 6.66666667e-01 8.16071312e-01] [3.33333333e-01 6.66666667e-01 1.59485549e-02] [3.33333333e-01 6.66666667e-01 4.14746741e-01] [3.33333333e-01 6.66666667e-01 1.44835677e-01] [3.33333333e-01 6.66666667e-01 5.49622556e-01] [6.66666667e-01 3.33333333e-01 1.67133074e-01] [6.66666667e-01 3.33333333e-01 2.97598516e-01] [6.66666667e-01 3.33333333e-01 4.33237522e-01] [6.66666667e-01 3.33333333e-01 6.94507912e-01] [6.66666667e-01 3.33333333e-01 3.35106031e-02] [5.22358997e-30 1.09675265e-29 9.85785494e-01] [0.00000000e+00 0.00000000e+00 8.52742516e-01] [0.00000000e+00 0.00000000e+00 7.23259349e-01] [0.00000000e+00 0.00000000e+00 5.90490971e-01] [0.00000000e+00 0.00000000e+00 4.60390153e-01] [0.00000000e+00 0.00000000e+00 3.30063496e-01] [0.00000000e+00 0.00000000e+00 1.96539515e-01] [3.33333333e-01 6.66666667e-01 9.49431348e-01] [3.33333333e-01 6.66666667e-01 7.50129523e-01] [3.33333333e-01 6.66666667e-01 6.18074743e-01] [3.33333333e-01 6.66666667e-01 4.81587221e-01] [3.33333333e-01 6.66666667e-01 3.47219505e-01] [3.33333333e-01 6.66666667e-01 7.94984688e-02] [6.66666667e-01 3.33333333e-01 2.32491070e-01] [6.66666667e-01 3.33333333e-01 3.68626756e-01] [6.66666667e-01 3.33333333e-01 5.03160895e-01] [6.66666667e-01 3.33333333e-01 8.85725385e-01] [6.66666667e-01 3.33333333e-01 1.02460193e-01]] cellpar = Cell([[3.3636913123885073, 1.248262282752507e-17, 7.100387130331839e-16], [-1.6818456561942536, 2.913042127017446, 1.4474257686924098e-14], [7.464474812345351e-15, 2.274911364803103e-13, 32.77835530348258]]) forces = [[ 1.34118665e-25 4.08746874e-24 5.88948232e-10] [ 1.00874368e-25 3.07429862e-24 4.42964301e-10] [-1.57360647e-24 -4.79580322e-23 -6.91009524e-09] [ 1.02172451e-24 3.11385967e-23 4.48664507e-09] [-1.60430567e-26 -4.88936368e-25 -7.04490305e-11] [-1.13570817e-25 -3.46124206e-24 -4.98717549e-10] [-1.30063081e-24 -3.96386871e-23 -5.71139162e-09] [-4.38366432e-25 -1.33598787e-23 -1.92497544e-09] [ 6.66761001e-25 2.03205479e-23 2.92791249e-09] [-5.54450547e-25 -1.68977173e-23 -2.43472950e-09] [ 2.27304963e-25 6.92746182e-24 9.98152316e-10] [-2.68745094e-25 -8.19041236e-24 -1.18012618e-09] [ 1.37759929e-24 4.19844177e-23 6.04937925e-09] [ 2.69147932e-27 8.20268948e-26 1.18189515e-11] [ 1.54219575e-24 4.70007433e-23 6.77216302e-09] [-2.02056997e-25 -6.15799195e-24 -8.87282253e-10] [-2.50559120e-27 -7.63616738e-26 -1.10026708e-11] [ 2.21050831e-25 6.73685773e-24 9.70688879e-10] [ 2.19851818e-24 6.70031599e-23 9.65423715e-09] [-3.01193371e-25 -9.17932260e-24 -1.32261460e-09] [-3.83498271e-25 -1.16876887e-23 -1.68403577e-09] [ 9.76690174e-25 2.97661072e-23 4.28888814e-09] [ 6.14225300e-25 1.87194431e-23 2.69721523e-09] [ 3.19136350e-27 9.72616197e-26 1.40140666e-11] [ 3.64449945e-25 1.11067725e-23 1.60033548e-09] [-2.02542682e-25 -6.17279394e-24 -8.89415016e-10] [-4.79057176e-25 -1.45999905e-23 -2.10365856e-09] [-4.61642876e-25 -1.40692634e-23 -2.02718806e-09] [-1.19927575e-24 -3.65497385e-23 -5.26631645e-09] [ 1.02516635e-25 3.12434920e-24 4.50175904e-10] [ 2.61722604e-25 7.97639139e-24 1.14928869e-09] [-1.43240331e-24 -4.36544311e-23 -6.29000618e-09] [-8.33018286e-25 -2.53874896e-23 -3.65798935e-09] [ 7.32045678e-26 2.23101970e-24 3.21459365e-10] [-7.06067406e-26 -2.15184699e-24 -3.10051663e-10] [-5.56219973e-26 -1.69516432e-24 -2.44249949e-10]] stress = [-1.53664798e-11 -1.53664798e-11 -9.54948790e-12 2.16254107e-25 -1.00128482e-25 1.16082218e-27] energy per atom = -9.348382656873833 =============================================== ==== 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 11:29:08 -104.573939 3.232745 BFGS: 1 11:29:08 -105.015960 3.218250 BFGS: 2 11:29:08 -105.492349 3.201771 BFGS: 3 11:29:08 -105.966306 3.184403 BFGS: 4 11:29:09 -106.437659 3.166085 BFGS: 5 11:29:09 -106.906233 3.146763 BFGS: 6 11:29:09 -107.371850 3.126385 BFGS: 7 11:29:09 -107.834332 3.104901 BFGS: 8 11:29:09 -108.293496 3.082267 BFGS: 9 11:29:09 -108.749155 3.058439 BFGS: 10 11:29:09 -109.201121 3.033374 BFGS: 11 11:29:09 -109.649359 3.007031 BFGS: 12 11:29:10 -110.098133 2.999743 BFGS: 13 11:29:10 -110.541677 2.970864 BFGS: 14 11:29:10 -110.980837 2.943211 BFGS: 15 11:29:10 -111.415253 2.911785 BFGS: 16 11:29:10 -111.844741 2.878797 BFGS: 17 11:29:10 -112.269087 2.844235 BFGS: 18 11:29:10 -112.688066 2.808080 BFGS: 19 11:29:10 -113.101444 2.770300 BFGS: 20 11:29:10 -113.508980 2.730860 BFGS: 21 11:29:10 -113.910423 2.689722 BFGS: 22 11:29:11 -114.305517 2.646841 BFGS: 23 11:29:11 -114.693997 2.602174 BFGS: 24 11:29:11 -115.075591 2.555672 BFGS: 25 11:29:11 -115.450020 2.507289 BFGS: 26 11:29:11 -115.816998 2.456974 BFGS: 27 11:29:11 -116.176231 2.404677 BFGS: 28 11:29:11 -116.527433 2.350711 BFGS: 29 11:29:11 -116.870291 2.294295 BFGS: 30 11:29:11 -117.204474 2.235738 BFGS: 31 11:29:11 -117.529657 2.174984 BFGS: 32 11:29:11 -117.845506 2.111975 BFGS: 33 11:29:12 -118.151677 2.046655 BFGS: 34 11:29:12 -118.447819 1.978963 BFGS: 35 11:29:12 -118.733572 1.908840 BFGS: 36 11:29:12 -119.008567 1.836225 BFGS: 37 11:29:12 -119.272441 1.761916 BFGS: 38 11:29:12 -119.524972 1.684748 BFGS: 39 11:29:12 -119.765614 1.604431 BFGS: 40 11:29:12 -119.993925 1.521281 BFGS: 41 11:29:12 -120.209497 1.435300 BFGS: 42 11:29:12 -120.411909 1.346441 BFGS: 43 11:29:12 -120.600728 1.254647 BFGS: 44 11:29:13 -120.775515 1.159856 BFGS: 45 11:29:13 -120.935821 1.062006 BFGS: 46 11:29:13 -121.081188 0.961040 BFGS: 47 11:29:13 -121.211155 0.856904 BFGS: 48 11:29:13 -121.325274 0.749840 BFGS: 49 11:29:13 -121.423142 0.639479 BFGS: 50 11:29:13 -121.504197 0.525591 BFGS: 51 11:29:13 -121.567977 0.408448 BFGS: 52 11:29:13 -121.614033 0.288125 BFGS: 53 11:29:14 -121.641966 0.164861 BFGS: 54 11:29:14 -121.651510 0.039498 BFGS: 55 11:29:14 -121.651549 0.037551 BFGS: 56 11:29:14 -121.651915 0.037436 BFGS: 57 11:29:14 -121.652807 0.067359 BFGS: 58 11:29:14 -121.654706 0.113116 BFGS: 59 11:29:14 -121.656663 0.158692 BFGS: 60 11:29:14 -121.658795 0.204449 BFGS: 61 11:29:15 -121.661269 0.250149 BFGS: 62 11:29:15 -121.664244 0.295738 BFGS: 63 11:29:15 -121.667929 0.341019 BFGS: 64 11:29:15 -121.672454 0.385948 BFGS: 65 11:29:15 -121.678009 0.430455 BFGS: 66 11:29:15 -121.684781 0.474513 BFGS: 67 11:29:15 -121.692956 0.518146 BFGS: 68 11:29:15 -121.702746 0.561117 BFGS: 69 11:29:15 -121.714370 0.603472 BFGS: 70 11:29:15 -121.728050 0.645208 BFGS: 71 11:29:15 -121.744026 0.685811 BFGS: 72 11:29:16 -121.762551 0.726076 BFGS: 73 11:29:16 -121.783896 0.765045 BFGS: 74 11:29:16 -121.808348 0.803562 BFGS: 75 11:29:16 -121.836220 0.840665 BFGS: 76 11:29:16 -121.867856 0.877189 BFGS: 77 11:29:16 -121.903644 0.911753 BFGS: 78 11:29:16 -121.944004 0.946012 BFGS: 79 11:29:16 -121.989404 0.978877 BFGS: 80 11:29:16 -122.040399 1.009934 BFGS: 81 11:29:16 -122.097639 1.039898 BFGS: 82 11:29:16 -122.161889 1.067946 BFGS: 83 11:29:17 -122.234097 1.094349 BFGS: 84 11:29:17 -122.315341 1.118575 BFGS: 85 11:29:17 -122.407105 1.139972 BFGS: 86 11:29:17 -122.511134 1.159295 BFGS: 87 11:29:17 -122.629722 1.175236 BFGS: 88 11:29:17 -122.765974 1.187386 BFGS: 89 11:29:17 -122.924152 1.194611 BFGS: 90 11:29:17 -123.110087 1.254014 BFGS: 91 11:29:17 -123.332197 1.380970 BFGS: 92 11:29:17 -123.602814 1.522389 BFGS: 93 11:29:17 -123.940581 1.682973 BFGS: 94 11:29:17 -124.373791 2.017172 BFGS: 95 11:29:18 -124.946020 2.592722 BFGS: 96 11:29:18 -125.692804 3.291918 BFGS: 97 11:29:18 -126.509765 3.985328 BFGS: 98 11:29:18 -127.390464 4.634019 BFGS: 99 11:29:18 -128.332759 5.210689 BFGS: 100 11:29:18 -129.336565 5.700995 BFGS: 101 11:29:18 -130.404027 6.100236 BFGS: 102 11:29:18 -131.539843 6.414513 BFGS: 103 11:29:18 -132.750181 6.654174 BFGS: 104 11:29:18 -134.041543 6.830018 BFGS: 105 11:29:18 -135.418363 6.950289 BFGS: 106 11:29:18 -136.883641 7.019745 BFGS: 107 11:29:19 -138.439870 7.048150 BFGS: 108 11:29:19 -139.991087 7.026744 BFGS: 109 11:29:19 -141.507051 6.987031 BFGS: 110 11:29:19 -142.890462 6.935117 BFGS: 111 11:29:19 -144.089448 6.906247 BFGS: 112 11:29:19 -145.179740 6.957527 BFGS: 113 11:29:19 -146.708412 6.962381 BFGS: 114 11:29:19 -148.224219 6.901050 BFGS: 115 11:29:19 -149.698168 6.783476 BFGS: 116 11:29:19 -151.081396 6.598388 BFGS: 117 11:29:19 -152.342547 6.354792 BFGS: 118 11:29:19 -153.498489 6.058003 BFGS: 119 11:29:19 -154.564660 5.715445 BFGS: 120 11:29:19 -155.554317 5.338008 BFGS: 121 11:29:19 -156.479907 4.935063 BFGS: 122 11:29:19 -157.343191 4.517628 BFGS: 123 11:29:19 -158.086603 4.135524 BFGS: 124 11:29:19 -158.739092 3.791118 BFGS: 125 11:29:19 -159.321320 3.483093 BFGS: 126 11:29:19 -159.850226 3.206640 BFGS: 127 11:29:19 -160.337599 3.032605 BFGS: 128 11:29:19 -160.791988 3.037416 BFGS: 129 11:29:20 -161.221331 3.043153 BFGS: 130 11:29:20 -161.631705 3.054827 BFGS: 131 11:29:20 -162.026069 3.063870 BFGS: 132 11:29:20 -162.410094 3.077915 BFGS: 133 11:29:20 -162.788391 3.088970 BFGS: 134 11:29:20 -163.163761 3.101368 BFGS: 135 11:29:20 -163.539170 3.114668 BFGS: 136 11:29:20 -163.916161 3.129311 BFGS: 137 11:29:20 -164.301620 3.147467 BFGS: 138 11:29:20 -164.705943 3.171406 BFGS: 139 11:29:20 -165.144893 3.205464 BFGS: 140 11:29:20 -165.634963 3.253307 BFGS: 141 11:29:20 -166.167931 3.315131 BFGS: 142 11:29:20 -166.694547 3.383058 BFGS: 143 11:29:20 -167.173711 3.567652 BFGS: 144 11:29:20 -167.597698 3.990554 BFGS: 145 11:29:20 -167.976799 4.332945 BFGS: 146 11:29:20 -168.320356 4.608848 BFGS: 147 11:29:20 -168.631120 4.823444 BFGS: 148 11:29:20 -169.053281 5.057331 BFGS: 149 11:29:20 -169.475275 5.263231 BFGS: 150 11:29:20 -169.860285 5.407486 BFGS: 151 11:29:21 -170.249269 5.527327 BFGS: 152 11:29:21 -170.644148 5.645622 BFGS: 153 11:29:21 -171.189415 5.821869 BFGS: 154 11:29:21 -171.988240 5.952136 BFGS: 155 11:29:21 -172.539979 6.027724 BFGS: 156 11:29:21 -173.231031 6.061209 BFGS: 157 11:29:21 -173.899263 6.392834 BFGS: 158 11:29:21 -174.554565 6.651155 BFGS: 159 11:29:21 -175.231920 6.721383 BFGS: 160 11:29:21 -175.922182 6.757984 BFGS: 161 11:29:21 -176.630229 6.724285 BFGS: 162 11:29:21 -177.330930 6.644866 BFGS: 163 11:29:21 -178.024779 6.523861 BFGS: 164 11:29:21 -178.715508 6.368533 BFGS: 165 11:29:21 -179.405146 6.181630 BFGS: 166 11:29:21 -180.094251 5.972032 BFGS: 167 11:29:21 -180.781847 5.745007 BFGS: 168 11:29:21 -181.466068 5.507167 BFGS: 169 11:29:21 -182.144096 5.270349 BFGS: 170 11:29:21 -182.814404 5.317728 BFGS: 171 11:29:21 -183.475569 5.362767 BFGS: 172 11:29:21 -184.127124 5.407557 BFGS: 173 11:29:22 -184.768915 5.451998 BFGS: 174 11:29:22 -185.401344 5.495780 BFGS: 175 11:29:22 -186.025173 5.530611 BFGS: 176 11:29:22 -186.640820 5.571515 BFGS: 177 11:29:22 -187.250408 5.609989 BFGS: 178 11:29:22 -187.854730 5.645687 BFGS: 179 11:29:22 -188.455863 5.679010 BFGS: 180 11:29:22 -189.055049 5.710055 BFGS: 181 11:29:22 -189.654798 5.739514 BFGS: 182 11:29:22 -190.258250 5.768696 BFGS: 183 11:29:22 -190.865802 5.797256 BFGS: 184 11:29:22 -191.479496 5.826116 BFGS: 185 11:29:22 -192.102727 5.856570 BFGS: 186 11:29:22 -192.739877 5.890292 BFGS: 187 11:29:22 -193.364867 5.926773 BFGS: 188 11:29:22 -193.968384 5.963537 BFGS: 189 11:29:22 -194.562268 5.994535 BFGS: 190 11:29:22 -195.154044 6.015538 BFGS: 191 11:29:22 -195.741554 6.027331 BFGS: 192 11:29:22 -196.325699 6.030971 BFGS: 193 11:29:22 -196.906802 6.027350 BFGS: 194 11:29:22 -197.486183 6.078670 BFGS: 195 11:29:23 -198.065422 6.157891 BFGS: 196 11:29:23 -198.645759 6.228077 BFGS: 197 11:29:23 -199.224885 6.289875 BFGS: 198 11:29:23 -199.807717 6.340250 BFGS: 199 11:29:23 -200.392467 6.379787 BFGS: 200 11:29:23 -200.974831 6.407773 BFGS: 201 11:29:23 -201.553285 6.423434 BFGS: 202 11:29:23 -202.120452 6.425238 BFGS: 203 11:29:23 -202.662411 6.411332 BFGS: 204 11:29:23 -203.250938 6.399947 BFGS: 205 11:29:23 -203.843177 6.369961 BFGS: 206 11:29:23 -204.440268 6.336944 BFGS: 207 11:29:23 -205.068134 6.290426 BFGS: 208 11:29:23 -205.746141 6.228301 BFGS: 209 11:29:23 -206.381099 6.152654 BFGS: 210 11:29:23 -206.910550 6.065607 BFGS: 211 11:29:23 -207.408616 5.981941 BFGS: 212 11:29:23 -207.866280 5.904878 BFGS: 213 11:29:24 -208.287969 5.834255 BFGS: 214 11:29:24 -208.691556 5.768998 BFGS: 215 11:29:24 -209.087856 5.701500 BFGS: 216 11:29:24 -209.483014 5.632725 BFGS: 217 11:29:24 -209.878242 5.562250 BFGS: 218 11:29:24 -210.275114 5.489418 BFGS: 219 11:29:24 -210.671743 5.414713 BFGS: 220 11:29:24 -211.068413 5.337800 BFGS: 221 11:29:24 -211.467571 5.257795 BFGS: 222 11:29:24 -211.869997 5.174201 BFGS: 223 11:29:24 -212.275573 5.086960 BFGS: 224 11:29:24 -212.682608 4.996643 BFGS: 225 11:29:24 -213.093241 4.902357 BFGS: 226 11:29:24 -213.507582 4.804076 BFGS: 227 11:29:24 -213.925822 4.701784 BFGS: 228 11:29:24 -214.347847 4.594234 BFGS: 229 11:29:24 -214.773036 4.571540 BFGS: 230 11:29:25 -215.200622 4.745298 BFGS: 231 11:29:25 -215.630710 4.929439 BFGS: 232 11:29:25 -216.064630 5.123904 BFGS: 233 11:29:25 -216.504293 5.328459 BFGS: 234 11:29:25 -216.951236 5.542796 BFGS: 235 11:29:25 -217.409995 5.766598 BFGS: 236 11:29:25 -217.890005 5.998967 BFGS: 237 11:29:25 -218.412044 6.239112 BFGS: 238 11:29:25 -219.023102 6.501156 BFGS: 239 11:29:25 -219.587004 6.759644 BFGS: 240 11:29:25 -220.229516 7.027668 BFGS: 241 11:29:25 -220.784006 7.296974 BFGS: 242 11:29:25 -221.431214 7.567467 BFGS: 243 11:29:25 -222.035183 7.834299 BFGS: 244 11:29:25 -222.696485 8.092160 BFGS: 245 11:29:25 -223.330531 8.345097 BFGS: 246 11:29:25 -224.040213 8.578925 BFGS: 247 11:29:25 -224.769210 8.800220 BFGS: 248 11:29:26 -225.572922 8.999924 BFGS: 249 11:29:26 -226.464994 9.174832 BFGS: 250 11:29:26 -227.424194 9.307920 BFGS: 251 11:29:26 -228.349902 9.386427 BFGS: 252 11:29:26 -229.277028 9.453943 BFGS: 253 11:29:26 -230.217019 9.515211 BFGS: 254 11:29:26 -231.178770 9.577792 BFGS: 255 11:29:26 -232.057161 9.634433 BFGS: 256 11:29:26 -232.901844 9.658865 BFGS: 257 11:29:26 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1.581577 BFGS: 556 11:29:50 -364.754974 1.488754 BFGS: 557 11:29:50 -364.784702 1.449354 BFGS: 558 11:29:50 -364.818515 1.496940 BFGS: 559 11:29:50 -364.853765 1.743226 BFGS: 560 11:29:50 -364.878522 1.992054 BFGS: 561 11:29:50 -364.894543 2.130132 BFGS: 562 11:29:51 -364.908685 2.128706 BFGS: 563 11:29:51 -364.932910 1.996187 BFGS: 564 11:29:51 -364.970700 1.678805 BFGS: 565 11:29:51 -365.024479 1.239735 BFGS: 566 11:29:51 -365.075243 0.964624 BFGS: 567 11:29:51 -365.104896 0.840534 BFGS: 568 11:29:51 -365.115130 0.843264 BFGS: 569 11:29:52 -365.118779 0.872966 BFGS: 570 11:29:52 -365.120947 0.895062 BFGS: 571 11:29:52 -365.122673 0.901992 BFGS: 572 11:29:52 -365.123941 0.892373 BFGS: 573 11:29:52 -365.124883 0.877727 BFGS: 574 11:29:52 -365.125595 0.868214 BFGS: 575 11:29:53 -365.126132 0.868958 BFGS: 576 11:29:53 -365.126489 0.878004 BFGS: 577 11:29:53 -365.126709 0.888592 BFGS: 578 11:29:53 -365.126851 0.896312 BFGS: 579 11:29:53 -365.126965 0.900288 BFGS: 580 11:29:53 -365.127108 0.900493 BFGS: 581 11:29:53 -365.127367 0.894770 BFGS: 582 11:29:54 -365.127879 0.877803 BFGS: 583 11:29:54 -365.128865 0.842253 BFGS: 584 11:29:54 -365.130560 0.783911 BFGS: 585 11:29:54 -365.132894 0.714710 BFGS: 586 11:29:54 -365.135175 0.668458 BFGS: 587 11:29:54 -365.136691 0.666501 BFGS: 588 11:29:54 -365.137499 0.688432 BFGS: 589 11:29:55 -365.137947 0.707518 BFGS: 590 11:29:55 -365.138220 0.713364 BFGS: 591 11:29:55 -365.138390 0.707499 BFGS: 592 11:29:55 -365.138504 0.696862 BFGS: 593 11:29:55 -365.138577 0.687785 BFGS: 594 11:29:55 -365.138616 0.683821 BFGS: 595 11:29:55 -365.138635 0.683168 BFGS: 596 11:29:56 -365.138646 0.682913 BFGS: 597 11:29:56 -365.138653 0.681776 BFGS: 598 11:29:56 -365.138657 0.679432 BFGS: 599 11:29:56 -365.138660 0.676370 BFGS: 600 11:29:56 -365.138662 0.673510 BFGS: 601 11:29:56 -365.138663 0.671605 BFGS: 602 11:29:57 -365.138663 0.670582 BFGS: 603 11:29:57 -365.138664 0.670224 BFGS: 604 11:29:57 -365.138664 0.670216 BFGS: 605 11:29:57 -365.138664 0.670363 BFGS: 606 11:29:57 -365.138664 0.670541 BFGS: 607 11:29:57 -365.138664 0.670638 BFGS: 608 11:29:57 -365.138664 0.670666 BFGS: 609 11:29:58 -365.138664 0.670625 BFGS: 610 11:29:58 -365.138664 0.670530 BFGS: 611 11:29:58 -365.138664 0.670473 BFGS: 612 11:29:58 -365.138664 0.670364 BFGS: 613 11:29:58 -365.138664 0.670349 BFGS: 614 11:29:58 -365.138664 0.670333 BFGS: 615 11:29:58 -365.138664 0.670329 BFGS: 616 11:29:59 -365.138664 0.670326 BFGS: 617 11:29:59 -365.138664 0.670330 BFGS: 618 11:29:59 -365.138664 0.670344 BFGS: 619 11:29:59 -365.138664 0.670377 BFGS: 620 11:29:59 -365.138664 0.670444 BFGS: 621 11:29:59 -365.138664 0.670568 BFGS: 622 11:29:59 -365.138664 0.670788 BFGS: 623 11:30:00 -365.138665 0.671168 BFGS: 624 11:30:00 -365.138667 0.671813 BFGS: 625 11:30:00 -365.138671 0.672889 BFGS: 626 11:30:00 -365.138682 0.674653 BFGS: 627 11:30:00 -365.138712 0.677485 BFGS: 628 11:30:00 -365.138791 0.681902 BFGS: 629 11:30:00 -365.138994 0.688462 BFGS: 630 11:30:00 -365.139525 0.697316 BFGS: 631 11:30:01 -365.140888 0.706672 BFGS: 632 11:30:01 -365.144299 0.708482 BFGS: 633 11:30:01 -365.152264 0.678945 BFGS: 634 11:30:01 -365.168096 0.570369 BFGS: 635 11:30:01 -365.190602 0.477133 BFGS: 636 11:30:01 -365.207721 0.262387 BFGS: 637 11:30:01 -365.212531 0.090888 BFGS: 638 11:30:02 -365.213070 0.070401 BFGS: 639 11:30:02 -365.213174 0.065840 BFGS: 640 11:30:02 -365.213216 0.061544 BFGS: 641 11:30:02 -365.213226 0.060607 BFGS: 642 11:30:02 -365.213263 0.059729 BFGS: 643 11:30:02 -365.213297 0.062277 BFGS: 644 11:30:02 -365.213401 0.066552 BFGS: 645 11:30:03 -365.213554 0.061367 BFGS: 646 11:30:03 -365.213734 0.040196 BFGS: 647 11:30:03 -365.213825 0.048561 BFGS: 648 11:30:03 -365.213845 0.053405 BFGS: 649 11:30:03 -365.213849 0.054525 BFGS: 650 11:30:03 -365.213851 0.055257 BFGS: 651 11:30:03 -365.213853 0.055571 BFGS: 652 11:30:03 -365.213860 0.056060 BFGS: 653 11:30:03 -365.213873 0.056177 BFGS: 654 11:30:03 -365.213908 0.054904 BFGS: 655 11:30:03 -365.213984 0.049610 BFGS: 656 11:30:03 -365.214120 0.037745 BFGS: 657 11:30:03 -365.214272 0.028240 BFGS: 658 11:30:03 -365.214351 0.012335 BFGS: 659 11:30:03 -365.214365 0.002034 BFGS: 660 11:30:03 -365.214366 0.000263 BFGS: 661 11:30:03 -365.214366 0.000076 BFGS: 662 11:30:04 -365.214366 0.000048 BFGS: 663 11:30:04 -365.214366 0.000009 BFGS: 664 11:30:04 -365.214366 0.000001 BFGS: 665 11:30:04 -365.214366 0.000000 BFGS: 666 11:30:04 -365.214366 0.000000 BFGS: 667 11:30:04 -365.214366 0.000000 BFGS: 668 11:30:04 -365.214366 0.000000 BFGS: 669 11:30:04 -365.214366 0.000000 Minimization converged after 669 steps. Maximum force component: 1.0329051546638811e-08 eV/Angstrom Maximum stress component: 7.683641439325649e-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 = [[0.00000000e+00 0.00000000e+00 9.96349020e-01] [0.00000000e+00 0.00000000e+00 8.51628373e-01] [6.72144138e-29 1.45300509e-28 7.07678206e-01] [3.04338299e-29 6.19663936e-29 1.38276264e-01] [0.00000000e+00 0.00000000e+00 2.82674523e-01] [0.00000000e+00 0.00000000e+00 4.26624401e-01] [0.00000000e+00 0.00000000e+00 5.66545758e-01] [3.33333333e-01 6.66666667e-01 2.62048360e-01] [3.33333333e-01 6.66666667e-01 1.15815578e-01] [3.33333333e-01 6.66666667e-01 4.03416316e-01] [3.33333333e-01 6.66666667e-01 5.49984630e-01] [3.33333333e-01 6.66666667e-01 8.31336333e-01] [3.33333333e-01 6.66666667e-01 9.72290409e-01] [6.66666667e-01 3.33333333e-01 6.85516970e-01] [6.66666667e-01 3.33333333e-01 1.01991747e-01] [6.66666667e-01 3.33333333e-01 3.01098199e-01] [6.66666667e-01 3.33333333e-01 5.30422681e-01] [6.66666667e-01 3.33333333e-01 8.70288475e-01] [8.31004185e-30 2.56412663e-29 9.25647948e-01] [4.52741454e-29 9.40179765e-29 7.78468268e-01] [4.96633460e-29 1.02565065e-28 6.36572458e-01] [1.96907072e-29 4.27354439e-29 4.97928769e-01] [0.00000000e+00 0.00000000e+00 3.56203709e-01] [1.12028802e-29 2.35044941e-29 2.10943521e-01] [0.00000000e+00 0.00000000e+00 6.87819796e-02] [3.33333333e-01 6.66666667e-01 4.45261523e-02] [3.33333333e-01 6.66666667e-01 1.85442088e-01] [3.33333333e-01 6.66666667e-01 3.31686493e-01] [3.33333333e-01 6.66666667e-01 4.76815127e-01] [3.33333333e-01 6.66666667e-01 6.59904975e-01] [3.33333333e-01 6.66666667e-01 9.00844745e-01] [6.66666667e-01 3.33333333e-01 7.99578025e-01] [6.66666667e-01 3.33333333e-01 6.02832186e-01] [6.66666667e-01 3.33333333e-01 4.52056519e-01] [6.66666667e-01 3.33333333e-01 2.30552306e-01] [6.66666667e-01 3.33333333e-01 2.17364871e-02]] cellpar = Cell([[3.410370519283112, -2.1890327837738633e-17, -1.485384512254034e-16], [-1.705185259641556, 2.953467506016706, -1.4433094166553222e-14], [-2.523746364199032e-15, -2.394894911332991e-13, 29.919858878129055]]) forces = [[ 8.71315055e-25 8.26774559e-23 -1.03290515e-08] [ 2.65673537e-25 2.51999488e-23 -3.14828798e-09] [-7.64148063e-26 -7.25134004e-24 9.05923136e-10] [ 3.09077341e-25 2.93407124e-23 -3.66557628e-09] [-1.71430281e-25 -1.62863601e-23 2.03465983e-09] [-1.09785449e-25 -1.04090788e-23 1.30043761e-09] [-2.22257017e-25 -2.10733957e-23 2.63276259e-09] [ 1.65275586e-25 1.56871377e-23 -1.95982272e-09] [ 2.42787190e-25 2.30391538e-23 -2.87832350e-09] [ 1.67342618e-25 1.58785220e-23 -1.98373271e-09] [-5.76408428e-26 -5.47217810e-24 6.83649190e-10] [-1.05434216e-26 -9.92243204e-25 1.23975172e-10] [-5.45628733e-25 -5.17771316e-23 6.46861147e-09] [-4.67017631e-25 -4.43173753e-23 5.53665052e-09] [-4.08630277e-25 -3.87877322e-23 4.84580970e-09] [-1.08494063e-25 -1.02954830e-23 1.28623347e-09] [ 4.25641038e-25 4.03922433e-23 -5.04627662e-09] [-1.19349059e-25 -1.13255618e-23 1.41492309e-09] [ 4.70176583e-26 4.46103344e-24 -5.57325043e-10] [-2.75953359e-25 -2.61864387e-23 3.27151954e-09] [ 9.10504807e-26 8.63743613e-24 -1.07909375e-09] [-1.90864101e-25 -1.81064455e-23 2.26207747e-09] [-5.56539068e-26 -5.28175676e-24 6.59859504e-10] [-8.52118921e-28 -7.60461300e-26 9.50679131e-12] [-3.38113587e-25 -3.20850986e-23 4.00844988e-09] [ 1.67842194e-25 1.59327865e-23 -1.99050587e-09] [-5.12842177e-25 -4.86613950e-23 6.07936302e-09] [-1.89767657e-25 -1.80065334e-23 2.24958906e-09] [ 6.70513197e-26 6.36143568e-24 -7.94745760e-10] [ 3.27764050e-25 3.11023043e-23 -3.88566759e-09] [ 5.19083958e-25 4.92526841e-23 -6.15323385e-09] [-4.75506471e-25 -4.51229190e-23 5.63728856e-09] [ 9.22535794e-26 8.75435151e-24 -1.09369710e-09] [ 1.71808529e-25 1.63036737e-23 -2.03684768e-09] [ 1.84920472e-25 1.75479241e-23 -2.19229416e-09] [ 2.20757127e-25 2.09459817e-23 -2.61682280e-09]] stress = [ 4.29454684e-11 4.29454684e-11 -7.68364144e-11 -6.01657506e-26 4.61722755e-26 8.36915817e-28] energy per atom = -10.144843493967882 =============================================== 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