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 15:34:23 -104.575555 3.2330 BFGS: 1 15:34:23 -105.017572 3.2184 BFGS: 2 15:34:23 -105.493937 3.2018 BFGS: 3 15:34:23 -105.967883 3.1844 BFGS: 4 15:34:23 -106.439235 3.1660 BFGS: 5 15:34:23 -106.907816 3.1466 BFGS: 6 15:34:23 -107.373445 3.1262 BFGS: 7 15:34:23 -107.835943 3.1047 BFGS: 8 15:34:23 -108.295126 3.0821 BFGS: 9 15:34:23 -108.750806 3.0582 BFGS: 10 15:34:23 -109.202793 3.0331 BFGS: 11 15:34:23 -109.651091 3.0068 BFGS: 12 15:34:23 -110.099821 2.9995 BFGS: 13 15:34:24 -110.543382 2.9706 BFGS: 14 15:34:24 -110.982564 2.9429 BFGS: 15 15:34:24 -111.416996 2.9115 BFGS: 16 15:34:24 -111.846501 2.8785 BFGS: 17 15:34:24 -112.270862 2.8439 BFGS: 18 15:34:24 -112.689856 2.8077 BFGS: 19 15:34:24 -113.103247 2.7699 BFGS: 20 15:34:24 -113.510795 2.7305 BFGS: 21 15:34:24 -113.912249 2.6893 BFGS: 22 15:34:24 -114.307352 2.6464 BFGS: 23 15:34:24 -114.695839 2.6018 BFGS: 24 15:34:24 -115.077439 2.5552 BFGS: 25 15:34:24 -115.451871 2.5068 BFGS: 26 15:34:24 -115.818850 2.4565 BFGS: 27 15:34:24 -116.178081 2.4042 BFGS: 28 15:34:24 -116.529286 2.3502 BFGS: 29 15:34:24 -116.872137 2.2938 BFGS: 30 15:34:24 -117.206311 2.2352 BFGS: 31 15:34:24 -117.531481 2.1744 BFGS: 32 15:34:24 -117.847313 2.1114 BFGS: 33 15:34:24 -118.153464 2.0460 BFGS: 34 15:34:24 -118.449582 1.9783 BFGS: 35 15:34:24 -118.735307 1.9082 BFGS: 36 15:34:24 -119.010269 1.8355 BFGS: 37 15:34:24 -119.274122 1.7617 BFGS: 38 15:34:24 -119.526644 1.6841 BFGS: 39 15:34:24 -119.767232 1.6037 BFGS: 40 15:34:24 -119.995489 1.5205 BFGS: 41 15:34:25 -120.211003 1.4344 BFGS: 42 15:34:25 -120.413350 1.3455 BFGS: 43 15:34:25 -120.602098 1.2537 BFGS: 44 15:34:25 -120.776807 1.1589 BFGS: 45 15:34:25 -120.937027 1.0610 BFGS: 46 15:34:25 -121.082301 0.9599 BFGS: 47 15:34:25 -121.212165 0.8557 BFGS: 48 15:34:25 -121.326175 0.7486 BFGS: 49 15:34:25 -121.423921 0.6382 BFGS: 50 15:34:25 -121.504846 0.5242 BFGS: 51 15:34:25 -121.568483 0.4069 BFGS: 52 15:34:25 -121.614385 0.2865 BFGS: 53 15:34:25 -121.642149 0.1631 BFGS: 54 15:34:25 -121.651509 0.0376 BFGS: 55 15:34:25 -121.651546 0.0370 BFGS: 56 15:34:25 -121.653502 0.0687 BFGS: 57 15:34:25 -121.655725 0.1088 BFGS: 58 15:34:25 -121.657954 0.1491 BFGS: 59 15:34:25 -121.660277 0.1901 BFGS: 60 15:34:25 -121.662862 0.2315 BFGS: 61 15:34:25 -121.665803 0.2732 BFGS: 62 15:34:25 -121.669279 0.3153 BFGS: 63 15:34:25 -121.673520 0.3573 BFGS: 64 15:34:25 -121.678664 0.3993 BFGS: 65 15:34:26 -121.684877 0.4415 BFGS: 66 15:34:26 -121.692384 0.4836 BFGS: 67 15:34:26 -121.701457 0.5245 BFGS: 68 15:34:26 -121.712378 0.5660 BFGS: 69 15:34:26 -121.725407 0.6068 BFGS: 70 15:34:26 -121.740859 0.6470 BFGS: 71 15:34:26 -121.759070 0.6864 BFGS: 72 15:34:26 -121.780409 0.7251 BFGS: 73 15:34:26 -121.805261 0.7628 BFGS: 74 15:34:26 -121.834042 0.7995 BFGS: 75 15:34:26 -121.867198 0.8350 BFGS: 76 15:34:26 -121.905200 0.8694 BFGS: 77 15:34:26 -121.948552 0.9023 BFGS: 78 15:34:26 -121.997788 0.9338 BFGS: 79 15:34:26 -122.053478 0.9636 BFGS: 80 15:34:26 -122.116217 0.9917 BFGS: 81 15:34:26 -122.186642 1.0178 BFGS: 82 15:34:26 -122.265410 1.0419 BFGS: 83 15:34:27 -122.353303 1.0614 BFGS: 84 15:34:27 -122.451908 1.0804 BFGS: 85 15:34:27 -122.561082 1.0969 BFGS: 86 15:34:27 -122.681613 1.1122 BFGS: 87 15:34:27 -122.814325 1.2061 BFGS: 88 15:34:27 -122.960054 1.3048 BFGS: 89 15:34:28 -123.119720 1.4079 BFGS: 90 15:34:28 -123.294249 1.5151 BFGS: 91 15:34:28 -123.484659 1.6269 BFGS: 92 15:34:28 -123.691921 1.7429 BFGS: 93 15:34:28 -123.917233 1.8630 BFGS: 94 15:34:28 -124.161585 1.9871 BFGS: 95 15:34:28 -124.426228 2.1149 BFGS: 96 15:34:29 -124.712576 2.2462 BFGS: 97 15:34:29 -125.022294 2.3810 BFGS: 98 15:34:29 -125.357230 2.5185 BFGS: 99 15:34:29 -125.719993 2.6572 BFGS: 100 15:34:29 -126.113679 2.7981 BFGS: 101 15:34:29 -126.542402 2.9395 BFGS: 102 15:34:29 -127.012055 3.0808 BFGS: 103 15:34:29 -127.530746 3.2212 BFGS: 104 15:34:29 -128.109657 3.3582 BFGS: 105 15:34:29 -128.764402 3.5686 BFGS: 106 15:34:29 -129.514024 4.0043 BFGS: 107 15:34:30 -130.344238 4.4577 BFGS: 108 15:34:30 -131.156417 4.8686 BFGS: 109 15:34:30 -131.956921 5.2371 BFGS: 110 15:34:30 -132.754527 5.5723 BFGS: 111 15:34:30 -133.560164 5.8818 BFGS: 112 15:34:30 -134.386814 6.1721 BFGS: 113 15:34:30 -135.247244 6.4482 BFGS: 114 15:34:30 -136.151255 6.7055 BFGS: 115 15:34:30 -137.102837 6.9381 BFGS: 116 15:34:30 -138.100981 7.1317 BFGS: 117 15:34:30 -139.139303 7.2646 BFGS: 118 15:34:31 -140.181969 7.3090 BFGS: 119 15:34:31 -141.217403 7.2403 BFGS: 120 15:34:31 -142.243431 7.0657 BFGS: 121 15:34:31 -143.253909 6.7797 BFGS: 122 15:34:31 -144.241509 6.4078 BFGS: 123 15:34:31 -145.179681 5.9833 BFGS: 124 15:34:31 -146.073123 5.5328 BFGS: 125 15:34:31 -146.929954 5.0888 BFGS: 126 15:34:31 -147.764626 4.6290 BFGS: 127 15:34:31 -148.472691 4.2409 BFGS: 128 15:34:32 -149.090334 3.9125 BFGS: 129 15:34:32 -149.648390 3.6286 BFGS: 130 15:34:32 -150.167660 3.3786 BFGS: 131 15:34:32 -150.663099 3.3915 BFGS: 132 15:34:32 -151.145141 3.4268 BFGS: 133 15:34:32 -151.621798 3.4656 BFGS: 134 15:34:32 -152.098924 3.5016 BFGS: 135 15:34:32 -152.576861 3.5370 BFGS: 136 15:34:33 -153.056808 3.5736 BFGS: 137 15:34:33 -153.540244 3.6104 BFGS: 138 15:34:33 -154.027861 3.6527 BFGS: 139 15:34:33 -154.521369 3.6913 BFGS: 140 15:34:33 -155.021632 3.7336 BFGS: 141 15:34:33 -155.530090 3.7734 BFGS: 142 15:34:33 -156.048332 3.8173 BFGS: 143 15:34:33 -156.578519 3.8589 BFGS: 144 15:34:34 -157.123374 3.9025 BFGS: 145 15:34:34 -157.686028 3.9455 BFGS: 146 15:34:34 -158.270227 3.9870 BFGS: 147 15:34:34 -158.881139 4.0279 BFGS: 148 15:34:34 -159.525419 4.1383 BFGS: 149 15:34:34 -160.211685 4.3125 BFGS: 150 15:34:35 -160.951136 4.4869 BFGS: 151 15:34:35 -161.757707 4.6709 BFGS: 152 15:34:35 -162.648696 4.8791 BFGS: 153 15:34:35 -163.643822 5.0889 BFGS: 154 15:34:36 -164.762534 5.2924 BFGS: 155 15:34:36 -165.981256 5.4798 BFGS: 156 15:34:36 -167.235568 5.6344 BFGS: 157 15:34:36 -168.523382 5.7561 BFGS: 158 15:34:36 -169.851744 5.8437 BFGS: 159 15:34:36 -171.235110 5.8950 BFGS: 160 15:34:36 -172.525089 5.9057 BFGS: 161 15:34:37 -173.514758 5.9523 BFGS: 162 15:34:37 -174.958505 6.0026 BFGS: 163 15:34:37 -176.313081 6.0306 BFGS: 164 15:34:37 -177.571685 6.0389 BFGS: 165 15:34:38 -178.741564 6.0304 BFGS: 166 15:34:38 -179.835014 6.0076 BFGS: 167 15:34:38 -180.864678 6.0301 BFGS: 168 15:34:38 -181.843168 6.1464 BFGS: 169 15:34:39 -182.783053 6.2066 BFGS: 170 15:34:39 -183.693032 6.2123 BFGS: 171 15:34:39 -184.581928 6.1636 BFGS: 172 15:34:39 -185.456601 6.0599 BFGS: 173 15:34:39 -186.322764 5.8991 BFGS: 174 15:34:39 -187.184402 5.6787 BFGS: 175 15:34:40 -188.042694 5.5458 BFGS: 176 15:34:40 -188.899511 5.6178 BFGS: 177 15:34:40 -189.754750 5.6794 BFGS: 178 15:34:40 -190.606740 5.7315 BFGS: 179 15:34:40 -191.454427 5.7733 BFGS: 180 15:34:41 -192.295553 5.8055 BFGS: 181 15:34:41 -193.129723 5.8294 BFGS: 182 15:34:41 -193.951381 5.8447 BFGS: 183 15:34:41 -194.758544 5.8525 BFGS: 184 15:34:41 -195.548143 5.8539 BFGS: 185 15:34:41 -196.320367 5.8498 BFGS: 186 15:34:41 -197.074054 5.8405 BFGS: 187 15:34:42 -197.808707 5.8272 BFGS: 188 15:34:42 -198.526022 5.8104 BFGS: 189 15:34:42 -199.226641 5.7906 BFGS: 190 15:34:42 -199.914469 5.7686 BFGS: 191 15:34:42 -200.591472 5.7446 BFGS: 192 15:34:42 -201.259980 5.9354 BFGS: 193 15:34:42 -201.922099 6.1357 BFGS: 194 15:34:43 -202.579977 6.3297 BFGS: 195 15:34:43 -203.235207 6.5193 BFGS: 196 15:34:43 -203.889055 6.7071 BFGS: 197 15:34:43 -204.542844 6.8939 BFGS: 198 15:34:43 -205.197518 7.0820 BFGS: 199 15:34:43 -205.852626 7.2704 BFGS: 200 15:34:43 -206.508040 7.4586 BFGS: 201 15:34:44 -207.164123 7.6479 BFGS: 202 15:34:44 -207.820888 7.8361 BFGS: 203 15:34:44 -208.478049 8.0181 BFGS: 204 15:34:44 -209.135674 8.1956 BFGS: 205 15:34:44 -209.793098 8.3688 BFGS: 206 15:34:44 -210.449829 8.5339 BFGS: 207 15:34:44 -211.105166 8.6913 BFGS: 208 15:34:45 -211.758040 8.8897 BFGS: 209 15:34:45 -212.407879 9.1616 BFGS: 210 15:34:45 -213.053038 9.4141 BFGS: 211 15:34:45 -213.692443 9.6454 BFGS: 212 15:34:45 -214.325382 9.8525 BFGS: 213 15:34:45 -214.950793 10.0342 BFGS: 214 15:34:45 -215.567933 10.1891 BFGS: 215 15:34:45 -216.176255 10.3171 BFGS: 216 15:34:46 -216.776068 10.4191 BFGS: 217 15:34:46 -217.367329 10.4964 BFGS: 218 15:34:46 -217.951733 10.5488 BFGS: 219 15:34:46 -218.530302 10.5798 BFGS: 220 15:34:46 -219.104190 10.5898 BFGS: 221 15:34:46 -219.675027 10.5804 BFGS: 222 15:34:47 -220.243694 10.5548 BFGS: 223 15:34:47 -220.811194 10.5150 BFGS: 224 15:34:47 -221.378016 10.4632 BFGS: 225 15:34:47 -221.944558 10.4012 BFGS: 226 15:34:47 -222.510743 10.3306 BFGS: 227 15:34:48 -223.076449 10.2522 BFGS: 228 15:34:48 -223.641300 10.1672 BFGS: 229 15:34:48 -224.204703 10.0766 BFGS: 230 15:34:48 -224.765454 9.9825 BFGS: 231 15:34:48 -225.323187 9.9522 BFGS: 232 15:34:48 -225.876658 9.9375 BFGS: 233 15:34:49 -226.424876 9.9126 BFGS: 234 15:34:49 -226.966374 9.8793 BFGS: 235 15:34:49 -227.499309 9.8373 BFGS: 236 15:34:50 -228.024219 9.7864 BFGS: 237 15:34:50 -228.540780 9.7290 BFGS: 238 15:34:50 -229.049430 9.6607 BFGS: 239 15:34:50 -229.550841 9.5853 BFGS: 240 15:34:50 -230.046672 9.5037 BFGS: 241 15:34:51 -230.537338 9.4224 BFGS: 242 15:34:51 -231.026917 9.3341 BFGS: 243 15:34:51 -231.516218 9.2431 BFGS: 244 15:34:51 -232.008143 9.1476 BFGS: 245 15:34:51 -232.504065 9.0504 BFGS: 246 15:34:52 -233.005152 8.9527 BFGS: 247 15:34:52 -233.512965 8.8541 BFGS: 248 15:34:52 -234.027931 8.7556 BFGS: 249 15:34:52 -234.550213 8.6571 BFGS: 250 15:34:52 -235.078420 8.6205 BFGS: 251 15:34:53 -235.612743 8.6127 BFGS: 252 15:34:53 -236.151460 8.6109 BFGS: 253 15:34:53 -236.694560 8.6137 BFGS: 254 15:34:53 -237.239695 8.6217 BFGS: 255 15:34:53 -237.787740 8.7427 BFGS: 256 15:34:53 -238.337775 8.9177 BFGS: 257 15:34:53 -238.889149 9.0856 BFGS: 258 15:34:54 -239.441397 9.2452 BFGS: 259 15:34:54 -239.994168 9.3962 BFGS: 260 15:34:54 -240.547554 9.5386 BFGS: 261 15:34:54 -241.101073 9.6720 BFGS: 262 15:34:54 -241.655743 9.7987 BFGS: 263 15:34:55 -242.210643 9.9189 BFGS: 264 15:34:55 -242.766885 10.0335 BFGS: 265 15:34:55 -243.324066 10.1449 BFGS: 266 15:34:55 -243.882612 10.2536 BFGS: 267 15:34:55 -244.442487 10.3593 BFGS: 268 15:34:55 -245.001983 10.4632 BFGS: 269 15:34:55 -245.562596 10.5657 BFGS: 270 15:34:56 -246.124030 10.6631 BFGS: 271 15:34:56 -246.686653 10.7606 BFGS: 272 15:34:56 -247.249810 10.8529 BFGS: 273 15:34:56 -247.813864 10.9434 BFGS: 274 15:34:57 -248.378629 11.0290 BFGS: 275 15:34:57 -248.944626 11.1118 BFGS: 276 15:34:57 -249.511167 11.1880 BFGS: 277 15:34:57 -250.079461 11.2629 BFGS: 278 15:34:57 -250.649059 11.3417 BFGS: 279 15:34:58 -251.220420 11.4037 BFGS: 280 15:34:58 -251.795052 11.4694 BFGS: 281 15:34:58 -252.373215 11.5299 BFGS: 282 15:34:58 -252.955540 11.6375 BFGS: 283 15:34:58 -253.542543 11.8470 BFGS: 284 15:34:59 -254.134507 12.1025 BFGS: 285 15:34:59 -254.731798 12.3593 BFGS: 286 15:34:59 -255.333349 12.5955 BFGS: 287 15:34:59 -255.940503 12.8479 BFGS: 288 15:34:59 -256.551872 13.0626 BFGS: 289 15:34:59 -257.168059 13.3221 BFGS: 290 15:34:59 -257.786378 13.4914 BFGS: 291 15:35:00 -258.409663 13.7984 BFGS: 292 15:35:00 -259.033414 13.8681 BFGS: 293 15:35:00 -259.663551 14.2430 BFGS: 294 15:35:00 -260.291787 14.2874 BFGS: 295 15:35:00 -260.926843 14.5982 BFGS: 296 15:35:00 -261.562238 14.6949 BFGS: 297 15:35:01 -262.202676 14.9408 BFGS: 298 15:35:01 -262.845147 15.0631 BFGS: 299 15:35:01 -263.492760 15.2709 BFGS: 300 15:35:01 -264.144284 15.3871 BFGS: 301 15:35:01 -264.800850 15.5779 BFGS: 302 15:35:01 -265.463166 15.6701 BFGS: 303 15:35:02 -266.131941 15.8656 BFGS: 304 15:35:02 -266.807487 15.9081 BFGS: 305 15:35:02 -267.489283 16.1264 BFGS: 306 15:35:02 -268.181377 16.1118 BFGS: 307 15:35:02 -268.879276 16.3107 BFGS: 308 15:35:02 -269.590003 16.3065 BFGS: 309 15:35:02 -270.311824 16.4299 BFGS: 310 15:35:03 -271.051686 16.5061 BFGS: 311 15:35:03 -271.809741 17.0215 BFGS: 312 15:35:03 -272.594552 17.5447 BFGS: 313 15:35:03 -273.406933 18.0691 BFGS: 314 15:35:03 -274.261691 18.6055 BFGS: 315 15:35:03 -275.161360 19.1371 BFGS: 316 15:35:03 -276.092578 19.6454 BFGS: 317 15:35:04 -277.017743 20.0857 BFGS: 318 15:35:04 -277.941667 20.4582 BFGS: 319 15:35:04 -278.883406 20.7658 BFGS: 320 15:35:04 -279.840159 20.9965 BFGS: 321 15:35:04 -280.800865 21.1475 BFGS: 322 15:35:05 -281.756159 21.2154 BFGS: 323 15:35:05 -282.704700 21.1967 BFGS: 324 15:35:05 -283.656950 21.1050 BFGS: 325 15:35:05 -284.609166 20.9294 BFGS: 326 15:35:05 -285.571910 20.6827 BFGS: 327 15:35:05 -286.538889 20.3687 BFGS: 328 15:35:05 -287.522607 19.9990 BFGS: 329 15:35:06 -288.519045 19.5673 BFGS: 330 15:35:06 -289.540516 19.0817 BFGS: 331 15:35:06 -290.589569 18.5349 BFGS: 332 15:35:06 -291.684148 17.9142 BFGS: 333 15:35:06 -292.840004 17.1986 BFGS: 334 15:35:06 -294.086659 16.3597 BFGS: 335 15:35:07 -295.465920 15.3427 BFGS: 336 15:35:07 -296.901875 14.1847 BFGS: 337 15:35:07 -298.250794 13.0138 BFGS: 338 15:35:07 -299.532355 11.8504 BFGS: 339 15:35:07 -300.756866 10.7243 BFGS: 340 15:35:07 -301.881190 9.7040 BFGS: 341 15:35:08 -302.897764 8.8053 BFGS: 342 15:35:08 -303.831497 8.0109 BFGS: 343 15:35:08 -304.699549 7.3163 BFGS: 344 15:35:08 -305.513838 6.7030 BFGS: 345 15:35:08 -306.276043 6.1693 BFGS: 346 15:35:09 -306.977505 5.9010 BFGS: 347 15:35:09 -307.626641 5.6785 BFGS: 348 15:35:09 -308.229590 5.4317 BFGS: 349 15:35:09 -308.793192 5.1594 BFGS: 350 15:35:09 -309.322344 5.0092 BFGS: 351 15:35:09 -309.824913 5.0086 BFGS: 352 15:35:09 -310.307707 4.9926 BFGS: 353 15:35:09 -310.777658 4.9622 BFGS: 354 15:35:09 -311.241021 4.9192 BFGS: 355 15:35:09 -311.703658 4.8659 BFGS: 356 15:35:10 -312.142173 4.9147 BFGS: 357 15:35:10 -312.545762 4.9870 BFGS: 358 15:35:10 -312.925287 5.0581 BFGS: 359 15:35:10 -313.289126 5.1243 BFGS: 360 15:35:10 -313.643574 5.2339 BFGS: 361 15:35:10 -313.993649 5.3916 BFGS: 362 15:35:10 -314.343665 5.4909 BFGS: 363 15:35:10 -314.696790 5.5311 BFGS: 364 15:35:11 -315.056284 5.6457 BFGS: 365 15:35:11 -315.425108 5.7540 BFGS: 366 15:35:11 -315.804240 5.8190 BFGS: 367 15:35:11 -316.187999 5.8382 BFGS: 368 15:35:11 -316.573029 5.8128 BFGS: 369 15:35:11 -316.970956 5.7460 BFGS: 370 15:35:12 -317.393870 5.6405 BFGS: 371 15:35:12 -317.852621 5.5007 BFGS: 372 15:35:12 -318.300435 5.3505 BFGS: 373 15:35:12 -318.738220 5.2020 BFGS: 374 15:35:12 -319.172764 5.0896 BFGS: 375 15:35:13 -319.606957 5.0617 BFGS: 376 15:35:13 -320.040439 5.0284 BFGS: 377 15:35:13 -320.461513 4.9959 BFGS: 378 15:35:13 -320.865407 4.9537 BFGS: 379 15:35:13 -321.248455 4.8991 BFGS: 380 15:35:13 -321.607147 4.9508 BFGS: 381 15:35:14 -321.940464 5.0475 BFGS: 382 15:35:14 -322.252301 5.1078 BFGS: 383 15:35:14 -322.542028 5.1165 BFGS: 384 15:35:14 -322.809657 5.0733 BFGS: 385 15:35:14 -323.066000 4.9754 BFGS: 386 15:35:14 -323.317166 4.8402 BFGS: 387 15:35:15 -323.566015 4.6779 BFGS: 388 15:35:15 -323.813578 4.4979 BFGS: 389 15:35:15 -324.060098 4.3066 BFGS: 390 15:35:15 -324.305551 4.1117 BFGS: 391 15:35:15 -324.549650 3.9082 BFGS: 392 15:35:15 -324.792045 3.7080 BFGS: 393 15:35:15 -325.032404 3.7041 BFGS: 394 15:35:15 -325.270591 3.7084 BFGS: 395 15:35:15 -325.507066 3.7086 BFGS: 396 15:35:16 -325.741371 3.7042 BFGS: 397 15:35:16 -325.974887 3.6943 BFGS: 398 15:35:16 -326.207280 3.6778 BFGS: 399 15:35:16 -326.439566 3.6529 BFGS: 400 15:35:16 -326.673633 3.6183 BFGS: 401 15:35:16 -326.910002 3.5691 BFGS: 402 15:35:16 -327.146630 3.5025 BFGS: 403 15:35:16 -327.372994 3.4199 BFGS: 404 15:35:17 -327.595453 3.3200 BFGS: 405 15:35:17 -327.820229 3.2009 BFGS: 406 15:35:17 -328.052171 3.0617 BFGS: 407 15:35:17 -328.283484 2.9456 BFGS: 408 15:35:17 -328.520787 3.1708 BFGS: 409 15:35:17 -328.748199 3.4584 BFGS: 410 15:35:17 -328.967575 3.8105 BFGS: 411 15:35:17 -329.152948 4.1463 BFGS: 412 15:35:17 -329.304021 4.3948 BFGS: 413 15:35:17 -329.424069 4.5316 BFGS: 414 15:35:17 -329.537676 4.6013 BFGS: 415 15:35:18 -329.654825 4.6349 BFGS: 416 15:35:18 -329.781556 4.6167 BFGS: 417 15:35:18 -329.922079 4.5554 BFGS: 418 15:35:18 -330.078761 4.4346 BFGS: 419 15:35:18 -330.253227 4.2067 BFGS: 420 15:35:18 -330.398365 3.8973 BFGS: 421 15:35:18 -330.521307 3.5165 BFGS: 422 15:35:18 -330.635949 3.0550 BFGS: 423 15:35:19 -330.754351 2.4996 BFGS: 424 15:35:19 -330.893209 2.3062 BFGS: 425 15:35:19 -331.018032 2.3726 BFGS: 426 15:35:19 -331.132409 2.2511 BFGS: 427 15:35:19 -331.242999 1.9733 BFGS: 428 15:35:19 -331.344939 1.5403 BFGS: 429 15:35:19 -331.421675 1.4164 BFGS: 430 15:35:19 -331.473173 1.3652 BFGS: 431 15:35:19 -331.534714 1.3382 BFGS: 432 15:35:20 -331.598342 1.3463 BFGS: 433 15:35:20 -331.669075 1.3818 BFGS: 434 15:35:20 -331.743595 1.4288 BFGS: 435 15:35:20 -331.802713 1.4620 BFGS: 436 15:35:20 -331.841448 1.4589 BFGS: 437 15:35:20 -331.873426 1.4221 BFGS: 438 15:35:20 -331.903337 1.5156 BFGS: 439 15:35:20 -331.934494 1.5912 BFGS: 440 15:35:20 -331.967175 1.6077 BFGS: 441 15:35:20 -332.000507 1.5637 BFGS: 442 15:35:20 -332.028703 1.4917 BFGS: 443 15:35:20 -332.053147 1.5535 BFGS: 444 15:35:20 -332.076590 1.7048 BFGS: 445 15:35:20 -332.098544 1.7859 BFGS: 446 15:35:20 -332.117289 1.7943 BFGS: 447 15:35:20 -332.129669 1.7593 BFGS: 448 15:35:20 -332.136919 1.7312 BFGS: 449 15:35:20 -332.142688 1.7250 BFGS: 450 15:35:20 -332.149191 1.7372 BFGS: 451 15:35:20 -332.156013 1.7588 BFGS: 452 15:35:20 -332.161511 1.7703 BFGS: 453 15:35:20 -332.164926 1.7636 BFGS: 454 15:35:21 -332.167291 1.7505 BFGS: 455 15:35:21 -332.169599 1.7404 BFGS: 456 15:35:21 -332.172440 1.7406 BFGS: 457 15:35:21 -332.176623 1.7589 BFGS: 458 15:35:21 -332.183444 1.8031 BFGS: 459 15:35:21 -332.194468 1.8755 BFGS: 460 15:35:21 -332.210169 1.9525 BFGS: 461 15:35:21 -332.228888 1.9771 BFGS: 462 15:35:21 -332.249300 1.9071 BFGS: 463 15:35:21 -332.272295 1.7466 BFGS: 464 15:35:21 -332.297910 1.5377 BFGS: 465 15:35:21 -332.323115 1.3525 BFGS: 466 15:35:21 -332.343715 1.2517 BFGS: 467 15:35:21 -332.359626 1.2318 BFGS: 468 15:35:21 -332.373423 1.2531 BFGS: 469 15:35:21 -332.386776 1.2707 BFGS: 470 15:35:21 -332.397940 1.2381 BFGS: 471 15:35:21 -332.404213 1.1559 BFGS: 472 15:35:22 -332.407430 1.0740 BFGS: 473 15:35:22 -332.409522 1.0206 BFGS: 474 15:35:22 -332.411063 1.0060 BFGS: 475 15:35:22 -332.412216 1.0274 BFGS: 476 15:35:22 -332.413133 1.0690 BFGS: 477 15:35:22 -332.413926 1.1119 BFGS: 478 15:35:22 -332.414630 1.1427 BFGS: 479 15:35:22 -332.415171 1.1411 BFGS: 480 15:35:23 -332.415750 1.1128 BFGS: 481 15:35:23 -332.416231 1.0742 BFGS: 482 15:35:23 -332.416773 1.0301 BFGS: 483 15:35:23 -332.417306 1.0011 BFGS: 484 15:35:23 -332.417942 0.9897 BFGS: 485 15:35:23 -332.418848 0.9953 BFGS: 486 15:35:23 -332.420320 1.0166 BFGS: 487 15:35:24 -332.422327 1.0446 BFGS: 488 15:35:24 -332.424104 1.0571 BFGS: 489 15:35:24 -332.424915 1.0445 BFGS: 490 15:35:24 -332.425162 1.0285 BFGS: 491 15:35:24 -332.425294 1.0185 BFGS: 492 15:35:24 -332.425445 1.0112 BFGS: 493 15:35:24 -332.425643 1.0104 BFGS: 494 15:35:24 -332.425987 1.0183 BFGS: 495 15:35:25 -332.426516 1.0349 BFGS: 496 15:35:25 -332.427375 1.0560 BFGS: 497 15:35:25 -332.428665 1.0676 BFGS: 498 15:35:25 -332.430344 1.0493 BFGS: 499 15:35:25 -332.431969 0.9914 BFGS: 500 15:35:25 -332.433019 0.9289 BFGS: 501 15:35:25 -332.433639 0.8879 BFGS: 502 15:35:25 -332.434018 0.8776 BFGS: 503 15:35:25 -332.434348 0.8871 BFGS: 504 15:35:25 -332.434579 0.9068 BFGS: 505 15:35:26 -332.434734 0.9246 BFGS: 506 15:35:26 -332.434824 0.9341 BFGS: 507 15:35:26 -332.434878 0.9377 BFGS: 508 15:35:26 -332.434910 0.9378 BFGS: 509 15:35:26 -332.434932 0.9373 BFGS: 510 15:35:26 -332.434947 0.9376 BFGS: 511 15:35:26 -332.434960 0.9393 BFGS: 512 15:35:26 -332.434968 0.9418 BFGS: 513 15:35:27 -332.434974 0.9441 BFGS: 514 15:35:27 -332.434978 0.9450 BFGS: 515 15:35:27 -332.434980 0.9447 BFGS: 516 15:35:27 -332.434981 0.9433 BFGS: 517 15:35:27 -332.434982 0.9414 BFGS: 518 15:35:27 -332.434983 0.9399 BFGS: 519 15:35:27 -332.434983 0.9388 BFGS: 520 15:35:27 -332.434983 0.9383 BFGS: 521 15:35:27 -332.434983 0.9380 BFGS: 522 15:35:27 -332.434983 0.9380 BFGS: 523 15:35:28 -332.434983 0.9381 BFGS: 524 15:35:28 -332.434983 0.9382 BFGS: 525 15:35:28 -332.434983 0.9386 BFGS: 526 15:35:28 -332.434983 0.9391 BFGS: 527 15:35:28 -332.434984 0.9401 BFGS: 528 15:35:28 -332.434984 0.9416 BFGS: 529 15:35:28 -332.434985 0.9443 BFGS: 530 15:35:29 -332.434989 0.9487 BFGS: 531 15:35:29 -332.434998 0.9559 BFGS: 532 15:35:29 -332.435021 0.9677 BFGS: 533 15:35:29 -332.435082 0.9871 BFGS: 534 15:35:29 -332.435241 1.0188 BFGS: 535 15:35:29 -332.435661 1.0707 BFGS: 536 15:35:29 -332.436767 1.1547 BFGS: 537 15:35:30 -332.439662 1.2876 BFGS: 538 15:35:30 -332.447091 1.4848 BFGS: 539 15:35:30 -332.464372 1.7196 BFGS: 540 15:35:30 -332.484154 1.8099 BFGS: 541 15:35:30 -332.506284 1.8049 BFGS: 542 15:35:30 -332.528526 1.7356 BFGS: 543 15:35:30 -332.549556 1.6314 BFGS: 544 15:35:31 -332.569191 1.5047 BFGS: 545 15:35:31 -332.586285 1.3853 BFGS: 546 15:35:31 -332.601218 1.2944 BFGS: 547 15:35:31 -332.618015 1.1593 BFGS: 548 15:35:31 -332.635189 1.0553 BFGS: 549 15:35:31 -332.666495 1.0035 BFGS: 550 15:35:31 -332.711691 1.0027 BFGS: 551 15:35:31 -332.782386 1.3910 BFGS: 552 15:35:32 -332.874808 1.8182 BFGS: 553 15:35:32 -333.002201 2.3116 BFGS: 554 15:35:32 -333.159572 2.8007 BFGS: 555 15:35:32 -333.352758 3.2744 BFGS: 556 15:35:32 -333.576587 3.6861 BFGS: 557 15:35:32 -333.826944 4.0038 BFGS: 558 15:35:32 -334.094357 4.2005 BFGS: 559 15:35:33 -334.370408 4.2639 BFGS: 560 15:35:33 -334.650225 4.1950 BFGS: 561 15:35:33 -334.897254 4.0482 BFGS: 562 15:35:33 -335.118804 3.8197 BFGS: 563 15:35:33 -335.312436 3.5471 BFGS: 564 15:35:33 -335.481393 3.2422 BFGS: 565 15:35:33 -335.625980 2.9171 BFGS: 566 15:35:33 -335.749001 2.5759 BFGS: 567 15:35:34 -335.852295 2.2403 BFGS: 568 15:35:34 -335.939263 1.9046 BFGS: 569 15:35:34 -336.012174 1.5884 BFGS: 570 15:35:34 -336.073947 1.2843 BFGS: 571 15:35:34 -336.126849 1.0763 BFGS: 572 15:35:34 -336.173078 1.0521 BFGS: 573 15:35:34 -336.214157 1.0216 BFGS: 574 15:35:35 -336.251384 0.9873 BFGS: 575 15:35:35 -336.285543 0.9497 BFGS: 576 15:35:35 -336.317404 0.9096 BFGS: 577 15:35:35 -336.347200 0.8664 BFGS: 578 15:35:35 -336.375178 0.8221 BFGS: 579 15:35:35 -336.400701 0.7766 BFGS: 580 15:35:35 -336.423530 0.7323 BFGS: 581 15:35:35 -336.443588 0.6878 BFGS: 582 15:35:36 -336.460853 0.6452 BFGS: 583 15:35:36 -336.475014 0.6023 BFGS: 584 15:35:36 -336.485864 0.5621 BFGS: 585 15:35:36 -336.492893 0.5208 BFGS: 586 15:35:36 -336.495545 0.4983 BFGS: 587 15:35:36 -336.496517 0.4944 BFGS: 588 15:35:36 -336.497712 0.5120 BFGS: 589 15:35:36 -336.498218 0.5302 BFGS: 590 15:35:37 -336.498428 0.5427 BFGS: 591 15:35:37 -336.498517 0.5578 BFGS: 592 15:35:37 -336.498545 0.5643 BFGS: 593 15:35:37 -336.498602 0.5824 BFGS: 594 15:35:37 -336.498645 0.5917 BFGS: 595 15:35:37 -336.498803 0.6128 BFGS: 596 15:35:37 -336.499114 0.6353 BFGS: 597 15:35:37 -336.499946 0.6647 BFGS: 598 15:35:37 -336.501921 0.6908 BFGS: 599 15:35:37 -336.506560 0.6906 BFGS: 600 15:35:37 -336.515755 0.6058 BFGS: 601 15:35:38 -336.525745 0.4499 BFGS: 602 15:35:38 -336.534679 0.2615 BFGS: 603 15:35:38 -336.540700 0.1279 BFGS: 604 15:35:38 -336.541667 0.0455 BFGS: 605 15:35:38 -336.541747 0.0171 BFGS: 606 15:35:38 -336.541757 0.0062 BFGS: 607 15:35:38 -336.541758 0.0060 BFGS: 608 15:35:38 -336.541759 0.0064 BFGS: 609 15:35:38 -336.541759 0.0065 BFGS: 610 15:35:38 -336.541759 0.0066 BFGS: 611 15:35:38 -336.541759 0.0066 BFGS: 612 15:35:38 -336.541759 0.0066 BFGS: 613 15:35:39 -336.541759 0.0066 BFGS: 614 15:35:39 -336.541759 0.0065 BFGS: 615 15:35:39 -336.541759 0.0065 BFGS: 616 15:35:39 -336.541759 0.0063 BFGS: 617 15:35:39 -336.541759 0.0060 BFGS: 618 15:35:39 -336.541760 0.0054 BFGS: 619 15:35:39 -336.541762 0.0057 BFGS: 620 15:35:39 -336.541766 0.0066 BFGS: 621 15:35:39 -336.541771 0.0056 BFGS: 622 15:35:39 -336.541775 0.0027 BFGS: 623 15:35:40 -336.541776 0.0005 BFGS: 624 15:35:40 -336.541776 0.0001 BFGS: 625 15:35:40 -336.541776 0.0000 BFGS: 626 15:35:40 -336.541776 0.0000 BFGS: 627 15:35:40 -336.541776 0.0000 BFGS: 628 15:35:40 -336.541776 0.0000 BFGS: 629 15:35:40 -336.541776 0.0000 BFGS: 630 15:35:40 -336.541776 0.0000 BFGS: 631 15:35:40 -336.541776 0.0000 BFGS: 632 15:35:40 -336.541776 0.0000 BFGS: 633 15:35:41 -336.541776 0.0000 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 15:35:44 -104.573939 3.2327 BFGS: 1 15:35:44 -105.015960 3.2182 BFGS: 2 15:35:44 -105.492349 3.2018 BFGS: 3 15:35:44 -105.966306 3.1844 BFGS: 4 15:35:44 -106.437659 3.1661 BFGS: 5 15:35:44 -106.906233 3.1468 BFGS: 6 15:35:44 -107.371850 3.1264 BFGS: 7 15:35:44 -107.834332 3.1049 BFGS: 8 15:35:44 -108.293496 3.0823 BFGS: 9 15:35:45 -108.749155 3.0584 BFGS: 10 15:35:45 -109.201121 3.0334 BFGS: 11 15:35:45 -109.649359 3.0070 BFGS: 12 15:35:45 -110.098133 2.9997 BFGS: 13 15:35:45 -110.541677 2.9709 BFGS: 14 15:35:45 -110.980837 2.9432 BFGS: 15 15:35:45 -111.415253 2.9118 BFGS: 16 15:35:45 -111.844741 2.8788 BFGS: 17 15:35:45 -112.269087 2.8442 BFGS: 18 15:35:45 -112.688066 2.8081 BFGS: 19 15:35:45 -113.101444 2.7703 BFGS: 20 15:35:45 -113.508980 2.7309 BFGS: 21 15:35:45 -113.910423 2.6897 BFGS: 22 15:35:45 -114.305517 2.6468 BFGS: 23 15:35:45 -114.693997 2.6022 BFGS: 24 15:35:45 -115.075591 2.5557 BFGS: 25 15:35:45 -115.450020 2.5073 BFGS: 26 15:35:45 -115.816998 2.4570 BFGS: 27 15:35:45 -116.176231 2.4047 BFGS: 28 15:35:45 -116.527433 2.3507 BFGS: 29 15:35:45 -116.870291 2.2943 BFGS: 30 15:35:45 -117.204474 2.2357 BFGS: 31 15:35:45 -117.529657 2.1750 BFGS: 32 15:35:45 -117.845506 2.1120 BFGS: 33 15:35:45 -118.151677 2.0467 BFGS: 34 15:35:45 -118.447819 1.9790 BFGS: 35 15:35:45 -118.733572 1.9088 BFGS: 36 15:35:45 -119.008567 1.8362 BFGS: 37 15:35:45 -119.272441 1.7619 BFGS: 38 15:35:45 -119.524972 1.6847 BFGS: 39 15:35:46 -119.765614 1.6044 BFGS: 40 15:35:46 -119.993925 1.5213 BFGS: 41 15:35:46 -120.209497 1.4353 BFGS: 42 15:35:46 -120.411909 1.3464 BFGS: 43 15:35:46 -120.600728 1.2546 BFGS: 44 15:35:46 -120.775515 1.1599 BFGS: 45 15:35:46 -120.935821 1.0620 BFGS: 46 15:35:46 -121.081188 0.9610 BFGS: 47 15:35:46 -121.211155 0.8569 BFGS: 48 15:35:46 -121.325274 0.7498 BFGS: 49 15:35:46 -121.423142 0.6395 BFGS: 50 15:35:46 -121.504197 0.5256 BFGS: 51 15:35:46 -121.567977 0.4084 BFGS: 52 15:35:46 -121.614033 0.2881 BFGS: 53 15:35:46 -121.641966 0.1649 BFGS: 54 15:35:46 -121.651510 0.0395 BFGS: 55 15:35:46 -121.651549 0.0376 BFGS: 56 15:35:46 -121.651915 0.0374 BFGS: 57 15:35:46 -121.652807 0.0674 BFGS: 58 15:35:46 -121.654706 0.1131 BFGS: 59 15:35:46 -121.656663 0.1587 BFGS: 60 15:35:46 -121.658795 0.2044 BFGS: 61 15:35:46 -121.661269 0.2501 BFGS: 62 15:35:46 -121.664244 0.2957 BFGS: 63 15:35:46 -121.667929 0.3410 BFGS: 64 15:35:46 -121.672454 0.3859 BFGS: 65 15:35:46 -121.678009 0.4305 BFGS: 66 15:35:46 -121.684781 0.4745 BFGS: 67 15:35:47 -121.692956 0.5181 BFGS: 68 15:35:47 -121.702746 0.5611 BFGS: 69 15:35:47 -121.714370 0.6035 BFGS: 70 15:35:47 -121.728050 0.6452 BFGS: 71 15:35:47 -121.744026 0.6858 BFGS: 72 15:35:47 -121.762551 0.7261 BFGS: 73 15:35:47 -121.783896 0.7650 BFGS: 74 15:35:47 -121.808348 0.8036 BFGS: 75 15:35:47 -121.836220 0.8407 BFGS: 76 15:35:47 -121.867856 0.8772 BFGS: 77 15:35:47 -121.903644 0.9118 BFGS: 78 15:35:47 -121.944004 0.9460 BFGS: 79 15:35:47 -121.989404 0.9789 BFGS: 80 15:35:47 -122.040399 1.0099 BFGS: 81 15:35:47 -122.097639 1.0399 BFGS: 82 15:35:47 -122.161889 1.0679 BFGS: 83 15:35:47 -122.234097 1.0943 BFGS: 84 15:35:47 -122.315341 1.1186 BFGS: 85 15:35:47 -122.407105 1.1400 BFGS: 86 15:35:47 -122.511134 1.1593 BFGS: 87 15:35:47 -122.629722 1.1752 BFGS: 88 15:35:47 -122.765974 1.1874 BFGS: 89 15:35:47 -122.924152 1.1946 BFGS: 90 15:35:47 -123.110087 1.2540 BFGS: 91 15:35:47 -123.332197 1.3810 BFGS: 92 15:35:48 -123.602814 1.5224 BFGS: 93 15:35:48 -123.940581 1.6830 BFGS: 94 15:35:48 -124.373791 2.0172 BFGS: 95 15:35:48 -124.946020 2.5927 BFGS: 96 15:35:48 -125.692804 3.2919 BFGS: 97 15:35:48 -126.509765 3.9853 BFGS: 98 15:35:48 -127.390464 4.6340 BFGS: 99 15:35:48 -128.332759 5.2107 BFGS: 100 15:35:48 -129.336565 5.7010 BFGS: 101 15:35:48 -130.404027 6.1002 BFGS: 102 15:35:48 -131.539843 6.4145 BFGS: 103 15:35:48 -132.750181 6.6542 BFGS: 104 15:35:48 -134.041543 6.8300 BFGS: 105 15:35:49 -135.418363 6.9503 BFGS: 106 15:35:49 -136.883641 7.0197 BFGS: 107 15:35:49 -138.439870 7.0481 BFGS: 108 15:35:49 -139.991087 7.0267 BFGS: 109 15:35:49 -141.507051 6.9870 BFGS: 110 15:35:49 -142.890462 6.9351 BFGS: 111 15:35:49 -144.089448 6.9062 BFGS: 112 15:35:49 -145.179740 6.9575 BFGS: 113 15:35:49 -146.708412 6.9624 BFGS: 114 15:35:49 -148.224219 6.9011 BFGS: 115 15:35:49 -149.698168 6.7835 BFGS: 116 15:35:49 -151.081396 6.5984 BFGS: 117 15:35:49 -152.342547 6.3548 BFGS: 118 15:35:49 -153.498489 6.0580 BFGS: 119 15:35:50 -154.564660 5.7154 BFGS: 120 15:35:50 -155.554317 5.3380 BFGS: 121 15:35:50 -156.479907 4.9351 BFGS: 122 15:35:50 -157.343191 4.5176 BFGS: 123 15:35:50 -158.086603 4.1355 BFGS: 124 15:35:50 -158.739092 3.7911 BFGS: 125 15:35:50 -159.321320 3.4831 BFGS: 126 15:35:50 -159.850226 3.2066 BFGS: 127 15:35:50 -160.337599 3.0326 BFGS: 128 15:35:50 -160.791988 3.0374 BFGS: 129 15:35:50 -161.221331 3.0432 BFGS: 130 15:35:50 -161.631705 3.0548 BFGS: 131 15:35:50 -162.026069 3.0639 BFGS: 132 15:35:50 -162.410094 3.0779 BFGS: 133 15:35:50 -162.788391 3.0890 BFGS: 134 15:35:50 -163.163761 3.1014 BFGS: 135 15:35:50 -163.539170 3.1147 BFGS: 136 15:35:50 -163.916161 3.1293 BFGS: 137 15:35:51 -164.301620 3.1475 BFGS: 138 15:35:51 -164.705943 3.1714 BFGS: 139 15:35:51 -165.144893 3.2055 BFGS: 140 15:35:51 -165.634963 3.2533 BFGS: 141 15:35:51 -166.167931 3.3151 BFGS: 142 15:35:51 -166.694547 3.3831 BFGS: 143 15:35:51 -167.173711 3.5677 BFGS: 144 15:35:51 -167.597698 3.9906 BFGS: 145 15:35:51 -167.976799 4.3329 BFGS: 146 15:35:51 -168.320356 4.6088 BFGS: 147 15:35:51 -168.631120 4.8234 BFGS: 148 15:35:51 -169.053281 5.0573 BFGS: 149 15:35:51 -169.475275 5.2632 BFGS: 150 15:35:51 -169.860285 5.4075 BFGS: 151 15:35:51 -170.249269 5.5273 BFGS: 152 15:35:52 -170.644148 5.6456 BFGS: 153 15:35:52 -171.189415 5.8219 BFGS: 154 15:35:52 -171.988240 5.9521 BFGS: 155 15:35:52 -172.539979 6.0277 BFGS: 156 15:35:52 -173.231031 6.0612 BFGS: 157 15:35:52 -173.899263 6.3928 BFGS: 158 15:35:52 -174.554565 6.6512 BFGS: 159 15:35:52 -175.231920 6.7214 BFGS: 160 15:35:52 -175.922182 6.7580 BFGS: 161 15:35:52 -176.630229 6.7243 BFGS: 162 15:35:52 -177.330930 6.6449 BFGS: 163 15:35:52 -178.024779 6.5239 BFGS: 164 15:35:52 -178.715508 6.3685 BFGS: 165 15:35:52 -179.405146 6.1816 BFGS: 166 15:35:52 -180.094251 5.9720 BFGS: 167 15:35:53 -180.781847 5.7450 BFGS: 168 15:35:53 -181.466068 5.5072 BFGS: 169 15:35:53 -182.144096 5.2703 BFGS: 170 15:35:53 -182.814404 5.3177 BFGS: 171 15:35:53 -183.475569 5.3628 BFGS: 172 15:35:53 -184.127124 5.4076 BFGS: 173 15:35:53 -184.768915 5.4520 BFGS: 174 15:35:53 -185.401344 5.4958 BFGS: 175 15:35:53 -186.025173 5.5306 BFGS: 176 15:35:54 -186.640820 5.5715 BFGS: 177 15:35:54 -187.250408 5.6100 BFGS: 178 15:35:54 -187.854730 5.6457 BFGS: 179 15:35:54 -188.455863 5.6790 BFGS: 180 15:35:54 -189.055049 5.7101 BFGS: 181 15:35:54 -189.654798 5.7395 BFGS: 182 15:35:54 -190.258250 5.7687 BFGS: 183 15:35:54 -190.865802 5.7973 BFGS: 184 15:35:54 -191.479496 5.8261 BFGS: 185 15:35:55 -192.102727 5.8566 BFGS: 186 15:35:55 -192.739877 5.8903 BFGS: 187 15:35:55 -193.364867 5.9268 BFGS: 188 15:35:55 -193.968384 5.9635 BFGS: 189 15:35:55 -194.562268 5.9945 BFGS: 190 15:35:55 -195.154044 6.0155 BFGS: 191 15:35:55 -195.741554 6.0273 BFGS: 192 15:35:55 -196.325699 6.0310 BFGS: 193 15:35:55 -196.906802 6.0273 BFGS: 194 15:35:55 -197.486183 6.0787 BFGS: 195 15:35:55 -198.065422 6.1579 BFGS: 196 15:35:56 -198.645759 6.2281 BFGS: 197 15:35:56 -199.224885 6.2899 BFGS: 198 15:35:56 -199.807717 6.3402 BFGS: 199 15:35:56 -200.392467 6.3798 BFGS: 200 15:35:56 -200.974831 6.4078 BFGS: 201 15:35:56 -201.553285 6.4234 BFGS: 202 15:35:56 -202.120452 6.4252 BFGS: 203 15:35:56 -202.662411 6.4113 BFGS: 204 15:35:56 -203.250938 6.3999 BFGS: 205 15:35:57 -203.843177 6.3700 BFGS: 206 15:35:57 -204.440268 6.3369 BFGS: 207 15:35:57 -205.068134 6.2904 BFGS: 208 15:35:57 -205.746141 6.2283 BFGS: 209 15:35:57 -206.381099 6.1527 BFGS: 210 15:35:57 -206.910550 6.0656 BFGS: 211 15:35:57 -207.408616 5.9819 BFGS: 212 15:35:57 -207.866280 5.9049 BFGS: 213 15:35:57 -208.287969 5.8343 BFGS: 214 15:35:57 -208.691556 5.7690 BFGS: 215 15:35:58 -209.087856 5.7015 BFGS: 216 15:35:58 -209.483014 5.6327 BFGS: 217 15:35:58 -209.878242 5.5623 BFGS: 218 15:35:58 -210.275114 5.4894 BFGS: 219 15:35:58 -210.671743 5.4147 BFGS: 220 15:35:58 -211.068413 5.3378 BFGS: 221 15:35:58 -211.467571 5.2578 BFGS: 222 15:35:58 -211.869997 5.1742 BFGS: 223 15:35:58 -212.275573 5.0870 BFGS: 224 15:35:59 -212.682608 4.9966 BFGS: 225 15:35:59 -213.093241 4.9024 BFGS: 226 15:35:59 -213.507582 4.8041 BFGS: 227 15:35:59 -213.925822 4.7018 BFGS: 228 15:35:59 -214.347847 4.5942 BFGS: 229 15:35:59 -214.773036 4.5715 BFGS: 230 15:35:59 -215.200622 4.7453 BFGS: 231 15:35:59 -215.630710 4.9294 BFGS: 232 15:35:59 -216.064630 5.1239 BFGS: 233 15:35:59 -216.504293 5.3285 BFGS: 234 15:35:59 -216.951236 5.5428 BFGS: 235 15:35:59 -217.409995 5.7666 BFGS: 236 15:35:59 -217.890005 5.9990 BFGS: 237 15:35:59 -218.412044 6.2391 BFGS: 238 15:36:00 -219.023102 6.5012 BFGS: 239 15:36:00 -219.587004 6.7596 BFGS: 240 15:36:00 -220.229516 7.0277 BFGS: 241 15:36:00 -220.784006 7.2970 BFGS: 242 15:36:00 -221.431214 7.5675 BFGS: 243 15:36:00 -222.035183 7.8343 BFGS: 244 15:36:00 -222.696485 8.0922 BFGS: 245 15:36:00 -223.330531 8.3451 BFGS: 246 15:36:00 -224.040213 8.5789 BFGS: 247 15:36:01 -224.769210 8.8002 BFGS: 248 15:36:01 -225.572922 8.9999 BFGS: 249 15:36:01 -226.464994 9.1748 BFGS: 250 15:36:01 -227.424194 9.3079 BFGS: 251 15:36:01 -228.349902 9.3864 BFGS: 252 15:36:01 -229.277028 9.4539 BFGS: 253 15:36:01 -230.217019 9.5152 BFGS: 254 15:36:01 -231.178770 9.5778 BFGS: 255 15:36:01 -232.057161 9.6344 BFGS: 256 15:36:01 -232.901844 9.6589 BFGS: 257 15:36:01 -233.734161 9.7596 BFGS: 258 15:36:02 -234.560588 10.2078 BFGS: 259 15:36:02 -235.372713 11.3784 BFGS: 260 15:36:02 -236.158730 12.6734 BFGS: 261 15:36:02 -236.914639 13.9856 BFGS: 262 15:36:02 -237.645103 15.2949 BFGS: 263 15:36:02 -238.353954 16.5943 BFGS: 264 15:36:02 -239.047786 17.8684 BFGS: 265 15:36:02 -239.733861 19.1013 BFGS: 266 15:36:02 -240.419917 20.2877 BFGS: 267 15:36:03 -241.112270 21.4074 BFGS: 268 15:36:03 -241.815583 22.4709 BFGS: 269 15:36:03 -242.535215 23.4477 BFGS: 270 15:36:03 -243.276202 24.3520 BFGS: 271 15:36:03 -244.039310 25.1311 BFGS: 272 15:36:03 -244.829972 25.8338 BFGS: 273 15:36:03 -245.642668 26.3696 BFGS: 274 15:36:03 -246.481477 26.8486 BFGS: 275 15:36:03 -247.335734 27.0582 BFGS: 276 15:36:04 -248.211382 27.3430 BFGS: 277 15:36:04 -249.095556 27.1027 BFGS: 278 15:36:04 -249.997843 27.2978 BFGS: 279 15:36:04 -250.916717 26.5640 BFGS: 280 15:36:04 -251.867724 26.5380 BFGS: 281 15:36:04 -252.854128 25.6518 BFGS: 282 15:36:04 -253.894860 25.1774 BFGS: 283 15:36:04 -254.948869 24.2616 BFGS: 284 15:36:04 -255.996330 23.5263 BFGS: 285 15:36:04 -257.029725 22.6340 BFGS: 286 15:36:04 -258.047033 21.8408 BFGS: 287 15:36:05 -259.047506 20.9790 BFGS: 288 15:36:05 -260.030324 20.2054 BFGS: 289 15:36:05 -261.001384 19.3885 BFGS: 290 15:36:05 -261.964053 18.6474 BFGS: 291 15:36:05 -262.930200 17.8696 BFGS: 292 15:36:05 -263.912018 17.1446 BFGS: 293 15:36:05 -264.930243 16.3749 BFGS: 294 15:36:05 -265.944653 15.6507 BFGS: 295 15:36:05 -266.958481 14.9102 BFGS: 296 15:36:06 -267.979376 14.1864 BFGS: 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0.0704 BFGS: 639 15:36:36 -365.213174 0.0658 BFGS: 640 15:36:36 -365.213216 0.0615 BFGS: 641 15:36:36 -365.213226 0.0606 BFGS: 642 15:36:36 -365.213263 0.0597 BFGS: 643 15:36:36 -365.213297 0.0623 BFGS: 644 15:36:36 -365.213401 0.0666 BFGS: 645 15:36:37 -365.213554 0.0614 BFGS: 646 15:36:37 -365.213734 0.0402 BFGS: 647 15:36:37 -365.213825 0.0486 BFGS: 648 15:36:37 -365.213845 0.0534 BFGS: 649 15:36:37 -365.213849 0.0545 BFGS: 650 15:36:37 -365.213851 0.0553 BFGS: 651 15:36:37 -365.213853 0.0556 BFGS: 652 15:36:37 -365.213860 0.0561 BFGS: 653 15:36:37 -365.213873 0.0562 BFGS: 654 15:36:38 -365.213908 0.0549 BFGS: 655 15:36:38 -365.213984 0.0496 BFGS: 656 15:36:38 -365.214120 0.0377 BFGS: 657 15:36:38 -365.214272 0.0282 BFGS: 658 15:36:38 -365.214351 0.0123 BFGS: 659 15:36:38 -365.214365 0.0020 BFGS: 660 15:36:38 -365.214366 0.0003 BFGS: 661 15:36:39 -365.214366 0.0001 BFGS: 662 15:36:39 -365.214366 0.0000 BFGS: 663 15:36:39 -365.214366 0.0000 BFGS: 664 15:36:39 -365.214366 0.0000 BFGS: 665 15:36:39 -365.214366 0.0000 BFGS: 666 15:36:39 -365.214366 0.0000 BFGS: 667 15:36:39 -365.214366 0.0000 BFGS: 668 15:36:39 -365.214366 0.0000 BFGS: 669 15:36:40 -365.214366 0.0000 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