element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP28_186_2a5b_2a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7982', '11.44529', '0.19641527', '0.41069594', '0.14287404', '0.35715154', '0.053589419', '0.62498232', '0.26784412', '0.83927007', '0.4820956', '1.9117289e-05', '0.57143908', '0.21431161', '0.78572466', '0.42858721'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.9641527e-01] [0.0000000e+00 0.0000000e+00 4.1069594e-01] [3.3333333e-01 6.6666667e-01 5.3589419e-02] [3.3333333e-01 6.6666667e-01 6.2498232e-01] [3.3333333e-01 6.6666667e-01 2.6784412e-01] [3.3333333e-01 6.6666667e-01 8.3927007e-01] [3.3333333e-01 6.6666667e-01 4.8209560e-01] [0.0000000e+00 0.0000000e+00 1.4287404e-01] [0.0000000e+00 0.0000000e+00 3.5715154e-01] [3.3333333e-01 6.6666667e-01 1.9117289e-05] [3.3333333e-01 6.6666667e-01 5.7143908e-01] [3.3333333e-01 6.6666667e-01 2.1431161e-01] [3.3333333e-01 6.6666667e-01 7.8572466e-01] [3.3333333e-01 6.6666667e-01 4.2858721e-01]] spacegroup = 186 cell = [[3.7982, 0, 0], [-1.8991, 3.2893376886541, 0], [0, 0, 43.4715]] ========================================= Step Time Energy fmax BFGS: 0 11:46:42 -81.282254 3.225447 BFGS: 1 11:46:42 -81.724110 3.207289 BFGS: 2 11:46:42 -82.200686 3.186008 BFGS: 3 11:46:42 -82.673999 3.163016 BFGS: 4 11:46:42 -83.143780 3.138242 BFGS: 5 11:46:42 -83.609751 3.111614 BFGS: 6 11:46:42 -84.071622 3.083057 BFGS: 7 11:46:42 -84.529094 3.052496 BFGS: 8 11:46:42 -84.981859 3.019852 BFGS: 9 11:46:42 -85.430842 2.999938 BFGS: 10 11:46:42 -85.877555 2.970601 BFGS: 11 11:46:42 -86.318167 2.933157 BFGS: 12 11:46:42 -86.752758 2.891804 BFGS: 13 11:46:42 -87.180952 2.847897 BFGS: 14 11:46:42 -87.602376 2.801365 BFGS: 15 11:46:42 -88.016640 2.752127 BFGS: 16 11:46:42 -88.423339 2.700094 BFGS: 17 11:46:42 -88.822050 2.645173 BFGS: 18 11:46:42 -89.212337 2.587263 BFGS: 19 11:46:42 -89.593746 2.526261 BFGS: 20 11:46:42 -89.965809 2.462058 BFGS: 21 11:46:42 -90.328038 2.394542 BFGS: 22 11:46:42 -90.679942 2.323831 BFGS: 23 11:46:42 -91.020994 2.249337 BFGS: 24 11:46:42 -91.350647 2.171168 BFGS: 25 11:46:42 -91.668344 2.089194 BFGS: 26 11:46:42 -91.973504 2.003282 BFGS: 27 11:46:42 -92.265530 1.913295 BFGS: 28 11:46:43 -92.543802 1.819089 BFGS: 29 11:46:43 -92.807710 1.721424 BFGS: 30 11:46:43 -93.056675 1.618461 BFGS: 31 11:46:43 -93.289888 1.510751 BFGS: 32 11:46:43 -93.506646 1.398187 BFGS: 33 11:46:43 -93.706217 1.280619 BFGS: 34 11:46:43 -93.887840 1.157879 BFGS: 35 11:46:43 -94.050732 1.029792 BFGS: 36 11:46:43 -94.194080 0.896178 BFGS: 37 11:46:43 -94.317054 0.756994 BFGS: 38 11:46:43 -94.418880 0.612253 BFGS: 39 11:46:43 -94.498572 0.460919 BFGS: 40 11:46:43 -94.555202 0.303310 BFGS: 41 11:46:43 -94.587824 0.139244 BFGS: 42 11:46:43 -94.595985 0.006912 BFGS: 43 11:46:43 -94.596001 0.005664 BFGS: 44 11:46:43 -94.596008 0.005341 BFGS: 45 11:46:43 -94.596042 0.008044 BFGS: 46 11:46:43 -94.596063 0.008070 BFGS: 47 11:46:43 -94.596075 0.006006 BFGS: 48 11:46:43 -94.596081 0.005741 BFGS: 49 11:46:43 -94.596090 0.005324 BFGS: 50 11:46:43 -94.596106 0.007934 BFGS: 51 11:46:43 -94.596130 0.009818 BFGS: 52 11:46:43 -94.596155 0.009285 BFGS: 53 11:46:43 -94.596172 0.011858 BFGS: 54 11:46:43 -94.596188 0.016466 BFGS: 55 11:46:43 -94.596218 0.023516 BFGS: 56 11:46:43 -94.596303 0.039459 BFGS: 57 11:46:43 -94.596837 0.107952 BFGS: 58 11:46:43 -94.598888 0.102885 BFGS: 59 11:46:43 -94.605561 0.143724 BFGS: 60 11:46:43 -94.618427 0.156301 BFGS: 61 11:46:44 -94.634613 0.203161 BFGS: 62 11:46:44 -94.655003 0.256246 BFGS: 63 11:46:44 -94.679494 0.309790 BFGS: 64 11:46:44 -94.707963 0.363878 BFGS: 65 11:46:44 -94.740292 0.418053 BFGS: 66 11:46:44 -94.776405 0.472193 BFGS: 67 11:46:44 -94.816264 0.528669 BFGS: 68 11:46:44 -94.859830 0.584107 BFGS: 69 11:46:44 -94.907138 0.637429 BFGS: 70 11:46:44 -94.958147 0.691540 BFGS: 71 11:46:44 -95.012895 0.745946 BFGS: 72 11:46:44 -95.071430 0.800812 BFGS: 73 11:46:44 -95.133770 0.856246 BFGS: 74 11:46:44 -95.199919 0.912110 BFGS: 75 11:46:44 -95.269954 0.968548 BFGS: 76 11:46:44 -95.343953 1.025651 BFGS: 77 11:46:44 -95.422016 1.083485 BFGS: 78 11:46:44 -95.504280 1.142249 BFGS: 79 11:46:44 -95.590910 1.204755 BFGS: 80 11:46:44 -95.682098 1.265740 BFGS: 81 11:46:44 -95.778236 1.327997 BFGS: 82 11:46:44 -95.879509 1.391746 BFGS: 83 11:46:45 -95.986305 1.457274 BFGS: 84 11:46:45 -96.099142 1.524911 BFGS: 85 11:46:45 -96.218685 1.595054 BFGS: 86 11:46:45 -96.345779 1.668181 BFGS: 87 11:46:45 -96.481493 1.744853 BFGS: 88 11:46:45 -96.627146 1.825704 BFGS: 89 11:46:45 -96.784337 1.911407 BFGS: 90 11:46:45 -96.954933 2.002608 BFGS: 91 11:46:46 -97.141051 2.101967 BFGS: 92 11:46:46 -97.345211 2.205298 BFGS: 93 11:46:46 -97.569540 2.314985 BFGS: 94 11:46:46 -97.816808 2.430916 BFGS: 95 11:46:46 -98.089754 2.552304 BFGS: 96 11:46:46 -98.391331 2.678085 BFGS: 97 11:46:46 -98.724630 2.807186 BFGS: 98 11:46:47 -99.092654 2.936508 BFGS: 99 11:46:47 -99.498377 3.063775 BFGS: 100 11:46:47 -99.943835 3.185077 BFGS: 101 11:46:47 -100.429543 3.294714 BFGS: 102 11:46:47 -100.952817 3.385620 BFGS: 103 11:46:47 -101.500112 3.455029 BFGS: 104 11:46:47 -102.023681 3.506552 BFGS: 105 11:46:47 -102.487932 3.561642 BFGS: 106 11:46:48 -102.860963 3.584149 BFGS: 107 11:46:48 -103.184567 3.595019 BFGS: 108 11:46:48 -103.486997 3.602155 BFGS: 109 11:46:48 -103.784318 3.606669 BFGS: 110 11:46:48 -104.082030 3.605808 BFGS: 111 11:46:48 -104.382576 3.597703 BFGS: 112 11:46:48 -104.689142 3.586230 BFGS: 113 11:46:48 -105.001489 3.559662 BFGS: 114 11:46:48 -105.325362 3.517795 BFGS: 115 11:46:48 -105.662619 3.466638 BFGS: 116 11:46:48 -106.006313 3.396984 BFGS: 117 11:46:49 -106.357146 3.315547 BFGS: 118 11:46:49 -106.709269 3.227323 BFGS: 119 11:46:49 -107.057500 3.137499 BFGS: 120 11:46:49 -107.398831 3.056945 BFGS: 121 11:46:49 -107.732567 2.974353 BFGS: 122 11:46:49 -108.059034 3.048028 BFGS: 123 11:46:49 -108.380437 3.203832 BFGS: 124 11:46:49 -108.698522 3.350522 BFGS: 125 11:46:49 -109.013888 3.489556 BFGS: 126 11:46:49 -109.329496 3.635848 BFGS: 127 11:46:49 -109.645541 3.781640 BFGS: 128 11:46:50 -109.963185 3.930767 BFGS: 129 11:46:50 -110.283188 4.083511 BFGS: 130 11:46:50 -110.606404 4.241399 BFGS: 131 11:46:50 -110.933348 4.404724 BFGS: 132 11:46:50 -111.265500 4.577126 BFGS: 133 11:46:50 -111.602895 4.955340 BFGS: 134 11:46:50 -111.946836 5.410578 BFGS: 135 11:46:50 -112.297859 5.905049 BFGS: 136 11:46:50 -112.656107 6.441522 BFGS: 137 11:46:50 -113.021208 7.024862 BFGS: 138 11:46:51 -113.392280 7.656691 BFGS: 139 11:46:51 -113.768129 8.337551 BFGS: 140 11:46:51 -114.146345 9.069061 BFGS: 141 11:46:51 -114.525317 9.839546 BFGS: 142 11:46:51 -114.902881 10.660909 BFGS: 143 11:46:51 -115.278160 11.500988 BFGS: 144 11:46:51 -115.651107 12.402293 BFGS: 145 11:46:51 -116.021719 13.285028 BFGS: 146 11:46:51 -116.391407 14.262191 BFGS: 147 11:46:51 -116.761702 15.194551 BFGS: 148 11:46:51 -117.137072 16.294126 BFGS: 149 11:46:52 -117.514797 17.313828 BFGS: 150 11:46:52 -117.896893 18.555907 BFGS: 151 11:46:52 -118.277761 19.664994 BFGS: 152 11:46:52 -118.659184 20.939819 BFGS: 153 11:46:52 -119.036324 22.122730 BFGS: 154 11:46:52 -119.408347 23.380356 BFGS: 155 11:46:52 -119.771939 24.557140 BFGS: 156 11:46:52 -120.125106 25.748728 BFGS: 157 11:46:52 -120.467336 26.838119 BFGS: 158 11:46:52 -120.799076 27.927362 BFGS: 159 11:46:53 -121.119806 28.900257 BFGS: 160 11:46:53 -121.431606 29.877975 BFGS: 161 11:46:53 -121.735117 30.733865 BFGS: 162 11:46:53 -122.032561 31.620722 BFGS: 163 11:46:53 -122.324791 32.372138 BFGS: 164 11:46:53 -122.614888 33.196599 BFGS: 165 11:46:53 -122.902129 33.851151 BFGS: 166 11:46:53 -123.189576 34.626052 BFGS: 167 11:46:53 -123.476669 35.207281 BFGS: 168 11:46:53 -123.766671 35.935394 BFGS: 169 11:46:54 -124.055904 36.467971 BFGS: 170 11:46:54 -124.349542 37.109306 BFGS: 171 11:46:54 -124.645892 37.619840 BFGS: 172 11:46:54 -124.946266 38.183430 BFGS: 173 11:46:54 -125.249464 38.676972 BFGS: 174 11:46:54 -125.555111 39.185769 BFGS: 175 11:46:54 -125.861916 39.673926 BFGS: 176 11:46:54 -126.169013 40.169176 BFGS: 177 11:46:54 -126.473117 40.715975 BFGS: 178 11:46:54 -126.763150 41.372478 BFGS: 179 11:46:55 -127.055850 41.789542 BFGS: 180 11:46:55 -127.339972 42.035328 BFGS: 181 11:46:55 -127.614906 42.250474 BFGS: 182 11:46:55 -127.884829 42.384311 BFGS: 183 11:46:55 -128.150797 42.503677 BFGS: 184 11:46:55 -128.412236 42.589128 BFGS: 185 11:46:55 -128.673707 42.681718 BFGS: 186 11:46:55 -128.935128 42.769879 BFGS: 187 11:46:55 -129.196870 42.863890 BFGS: 188 11:46:56 -129.459165 42.962888 BFGS: 189 11:46:56 -129.723099 43.072832 BFGS: 190 11:46:56 -129.987406 43.188281 BFGS: 191 11:46:56 -130.254914 43.318078 BFGS: 192 11:46:56 -130.525553 43.455458 BFGS: 193 11:46:56 -130.800119 43.613725 BFGS: 194 11:46:56 -131.078955 43.765304 BFGS: 195 11:46:56 -131.359880 43.923591 BFGS: 196 11:46:56 -131.645445 44.088579 BFGS: 197 11:46:57 -131.935976 44.258664 BFGS: 198 11:46:57 -132.229758 44.429655 BFGS: 199 11:46:57 -132.529549 44.610360 BFGS: 200 11:46:57 -132.834147 44.783397 BFGS: 201 11:46:57 -133.144064 44.959032 BFGS: 202 11:46:57 -133.461347 45.127009 BFGS: 203 11:46:58 -133.781362 45.284611 BFGS: 204 11:46:58 -134.112068 45.463417 BFGS: 205 11:46:58 -134.454228 45.636959 BFGS: 206 11:46:58 -134.809516 45.810068 BFGS: 207 11:46:58 -135.172524 45.959783 BFGS: 208 11:46:58 -135.554667 46.126708 BFGS: 209 11:46:59 -135.958138 46.273178 BFGS: 210 11:46:59 -136.386862 46.407788 BFGS: 211 11:46:59 -136.845180 46.509038 BFGS: 212 11:46:59 -137.338596 46.562516 BFGS: 213 11:46:59 -137.870958 46.553822 BFGS: 214 11:46:59 -138.454204 46.446866 BFGS: 215 11:47:00 -139.096571 46.189665 BFGS: 216 11:47:00 -139.786568 45.745675 BFGS: 217 11:47:00 -140.421988 45.234023 BFGS: 218 11:47:00 -141.049113 44.693954 BFGS: 219 11:47:00 -141.686753 44.138421 BFGS: 220 11:47:00 -142.340616 43.572231 BFGS: 221 11:47:01 -143.012457 42.994875 BFGS: 222 11:47:01 -143.701598 42.411609 BFGS: 223 11:47:01 -144.405937 41.824466 BFGS: 224 11:47:01 -145.122770 41.237080 BFGS: 225 11:47:01 -145.849644 40.654642 BFGS: 226 11:47:01 -146.585080 40.078197 BFGS: 227 11:47:01 -147.328395 39.517287 BFGS: 228 11:47:01 -148.077658 38.969812 BFGS: 229 11:47:01 -148.834162 38.438608 BFGS: 230 11:47:02 -149.599414 37.918377 BFGS: 231 11:47:02 -150.375258 37.410536 BFGS: 232 11:47:02 -151.163082 36.915324 BFGS: 233 11:47:02 -151.964538 36.425385 BFGS: 234 11:47:02 -152.783135 35.934357 BFGS: 235 11:47:02 -153.615744 35.453216 BFGS: 236 11:47:02 -154.470338 34.944288 BFGS: 237 11:47:02 -155.269787 34.400767 BFGS: 238 11:47:03 -156.042926 34.267566 BFGS: 239 11:47:03 -156.848482 34.052183 BFGS: 240 11:47:03 -157.701526 33.786381 BFGS: 241 11:47:03 -158.593902 33.525498 BFGS: 242 11:47:03 -159.527415 33.297340 BFGS: 243 11:47:03 -160.511488 33.078927 BFGS: 244 11:47:03 -161.552509 32.887329 BFGS: 245 11:47:04 -162.653866 32.728326 BFGS: 246 11:47:04 -163.819194 32.586576 BFGS: 247 11:47:04 -165.050404 32.466047 BFGS: 248 11:47:04 -166.347405 32.364404 BFGS: 249 11:47:04 -167.704675 32.281387 BFGS: 250 11:47:04 -169.115618 32.214542 BFGS: 251 11:47:04 -170.570636 32.162852 BFGS: 252 11:47:04 -172.059794 32.120219 BFGS: 253 11:47:05 -173.575078 32.088391 BFGS: 254 11:47:05 -175.115874 32.048927 BFGS: 255 11:47:05 -176.640000 31.840624 BFGS: 256 11:47:05 -178.088038 31.845570 BFGS: 257 11:47:05 -179.396465 31.858412 BFGS: 258 11:47:05 -180.883857 31.820971 BFGS: 259 11:47:05 -182.429071 31.747645 BFGS: 260 11:47:05 -183.589333 31.692266 BFGS: 261 11:47:06 -184.767678 31.637305 BFGS: 262 11:47:06 -185.958354 31.588476 BFGS: 263 11:47:06 -187.166078 31.533916 BFGS: 264 11:47:06 -188.387357 31.470926 BFGS: 265 11:47:06 -189.618622 31.398241 BFGS: 266 11:47:06 -190.856899 31.316965 BFGS: 267 11:47:06 -192.100195 31.224609 BFGS: 268 11:47:07 -193.344994 31.122713 BFGS: 269 11:47:07 -194.591210 31.010408 BFGS: 270 11:47:07 -195.835276 30.890724 BFGS: 271 11:47:07 -197.076251 30.749937 BFGS: 272 11:47:07 -198.288492 30.610609 BFGS: 273 11:47:07 -199.463435 30.459397 BFGS: 274 11:47:07 -200.597726 30.302799 BFGS: 275 11:47:08 -201.694088 30.127237 BFGS: 276 11:47:08 -202.755634 29.957584 BFGS: 277 11:47:08 -203.778608 29.780623 BFGS: 278 11:47:08 -204.765753 29.595260 BFGS: 279 11:47:08 -205.718832 29.404662 BFGS: 280 11:47:08 -206.638932 29.206918 BFGS: 281 11:47:08 -207.527127 29.002743 BFGS: 282 11:47:09 -208.385968 28.791506 BFGS: 283 11:47:09 -209.216070 28.573996 BFGS: 284 11:47:09 -210.021228 28.349126 BFGS: 285 11:47:09 -210.800226 28.116580 BFGS: 286 11:47:09 -211.556646 27.875780 BFGS: 287 11:47:09 -212.290373 27.630607 BFGS: 288 11:47:09 -213.003830 27.388686 BFGS: 289 11:47:09 -213.704590 27.133826 BFGS: 290 11:47:10 -214.386097 26.867957 BFGS: 291 11:47:10 -215.051895 26.593110 BFGS: 292 11:47:10 -215.703672 26.309809 BFGS: 293 11:47:10 -216.342448 26.021983 BFGS: 294 11:47:10 -216.968813 25.722035 BFGS: 295 11:47:10 -217.584398 25.412577 BFGS: 296 11:47:10 -218.189986 25.093693 BFGS: 297 11:47:11 -218.786420 24.765399 BFGS: 298 11:47:11 -219.374456 24.427776 BFGS: 299 11:47:11 -219.954811 24.080995 BFGS: 300 11:47:11 -220.527885 23.724839 BFGS: 301 11:47:11 -221.094390 23.354761 BFGS: 302 11:47:11 -221.652885 22.988290 BFGS: 303 11:47:11 -222.205982 22.610605 BFGS: 304 11:47:11 -222.753711 22.225784 BFGS: 305 11:47:12 -223.296005 21.834772 BFGS: 306 11:47:12 -223.831833 21.441500 BFGS: 307 11:47:12 -224.362980 21.042222 BFGS: 308 11:47:12 -224.888723 20.639952 BFGS: 309 11:47:12 -225.408938 20.235109 BFGS: 310 11:47:12 -225.923213 19.829257 BFGS: 311 11:47:13 -226.431237 19.423275 BFGS: 312 11:47:13 -226.932702 19.018053 BFGS: 313 11:47:13 -227.427081 18.614625 BFGS: 314 11:47:13 -227.914163 18.206533 BFGS: 315 11:47:13 -228.391755 17.815715 BFGS: 316 11:47:13 -228.862464 17.422925 BFGS: 317 11:47:14 -229.324253 17.034871 BFGS: 318 11:47:14 -229.777427 16.649939 BFGS: 319 11:47:14 -230.221058 16.271235 BFGS: 320 11:47:14 -230.655425 15.896830 BFGS: 321 11:47:14 -231.080004 15.527654 BFGS: 322 11:47:15 -231.494294 15.163939 BFGS: 323 11:47:15 -231.898132 14.806419 BFGS: 324 11:47:15 -232.291131 14.454646 BFGS: 325 11:47:15 -232.673283 14.108068 BFGS: 326 11:47:15 -233.044614 13.766934 BFGS: 327 11:47:15 -233.404339 13.431874 BFGS: 328 11:47:16 -233.752980 13.101547 BFGS: 329 11:47:16 -234.090399 12.776914 BFGS: 330 11:47:16 -234.416719 12.456847 BFGS: 331 11:47:16 -234.731912 12.141531 BFGS: 332 11:47:16 -235.036155 11.830779 BFGS: 333 11:47:17 -235.329595 11.524534 BFGS: 334 11:47:17 -235.612403 11.222611 BFGS: 335 11:47:17 -235.884797 10.924858 BFGS: 336 11:47:17 -236.146776 10.631520 BFGS: 337 11:47:17 -236.399110 10.334837 BFGS: 338 11:47:18 -236.640856 10.057010 BFGS: 339 11:47:18 -236.873758 9.777366 BFGS: 340 11:47:18 -237.098042 9.499903 BFGS: 341 11:47:18 -237.313547 9.226307 BFGS: 342 11:47:18 -237.520782 8.956078 BFGS: 343 11:47:18 -237.720044 8.690022 BFGS: 344 11:47:18 -237.911685 8.427003 BFGS: 345 11:47:18 -238.096026 8.166832 BFGS: 346 11:47:19 -238.273506 7.910024 BFGS: 347 11:47:19 -238.444041 7.657077 BFGS: 348 11:47:19 -238.608357 7.408092 BFGS: 349 11:47:19 -238.766872 7.160044 BFGS: 350 11:47:19 -238.919571 6.920295 BFGS: 351 11:47:20 -239.066967 6.682814 BFGS: 352 11:47:20 -239.209292 6.449082 BFGS: 353 11:47:20 -239.346895 6.219344 BFGS: 354 11:47:20 -239.480084 5.993726 BFGS: 355 11:47:20 -239.609130 5.772383 BFGS: 356 11:47:20 -239.734351 5.555423 BFGS: 357 11:47:20 -239.856043 5.342928 BFGS: 358 11:47:20 -239.974945 5.135202 BFGS: 359 11:47:21 -240.090389 4.932633 BFGS: 360 11:47:21 -240.203139 4.734750 BFGS: 361 11:47:21 -240.313491 4.541400 BFGS: 362 11:47:21 -240.421671 4.353018 BFGS: 363 11:47:21 -240.528084 4.169367 BFGS: 364 11:47:21 -240.633417 3.986423 BFGS: 365 11:47:21 -240.736989 3.812576 BFGS: 366 11:47:21 -240.839302 3.644018 BFGS: 367 11:47:22 -240.940687 3.480758 BFGS: 368 11:47:22 -241.041455 3.322497 BFGS: 369 11:47:22 -241.141908 3.169195 BFGS: 370 11:47:22 -241.242360 3.020777 BFGS: 371 11:47:22 -241.343142 3.038725 BFGS: 372 11:47:22 -241.444704 3.060284 BFGS: 373 11:47:22 -241.547245 3.075859 BFGS: 374 11:47:22 -241.651007 3.085065 BFGS: 375 11:47:22 -241.756549 3.087469 BFGS: 376 11:47:22 -241.864731 3.081746 BFGS: 377 11:47:22 -241.976045 3.067488 BFGS: 378 11:47:22 -242.091168 3.056202 BFGS: 379 11:47:22 -242.210073 3.019421 BFGS: 380 11:47:22 -242.334585 2.971152 BFGS: 381 11:47:22 -242.465441 2.911241 BFGS: 382 11:47:22 -242.603650 2.837416 BFGS: 383 11:47:22 -242.750589 2.767791 BFGS: 384 11:47:23 -242.905968 2.708528 BFGS: 385 11:47:23 -243.072039 2.681327 BFGS: 386 11:47:23 -243.250702 2.694164 BFGS: 387 11:47:23 -243.443403 2.683136 BFGS: 388 11:47:23 -243.651355 2.637809 BFGS: 389 11:47:23 -243.876958 2.545987 BFGS: 390 11:47:23 -244.121804 2.383631 BFGS: 391 11:47:24 -244.363672 2.602546 BFGS: 392 11:47:24 -244.578525 2.784474 BFGS: 393 11:47:24 -244.769626 2.797934 BFGS: 394 11:47:24 -244.938405 2.504207 BFGS: 395 11:47:24 -245.037837 1.988242 BFGS: 396 11:47:24 -245.113313 1.300126 BFGS: 397 11:47:25 -245.136922 1.032522 BFGS: 398 11:47:25 -245.142173 1.016137 BFGS: 399 11:47:25 -245.146076 0.982008 BFGS: 400 11:47:25 -245.149550 0.943986 BFGS: 401 11:47:25 -245.151814 0.930316 BFGS: 402 11:47:25 -245.153045 0.909991 BFGS: 403 11:47:25 -245.154097 0.895810 BFGS: 404 11:47:25 -245.156186 0.866671 BFGS: 405 11:47:25 -245.159422 0.808216 BFGS: 406 11:47:26 -245.164542 0.751462 BFGS: 407 11:47:26 -245.170670 0.695191 BFGS: 408 11:47:26 -245.176775 0.582178 BFGS: 409 11:47:26 -245.181634 0.541771 BFGS: 410 11:47:26 -245.185181 0.582221 BFGS: 411 11:47:26 -245.188295 0.638148 BFGS: 412 11:47:26 -245.191846 0.634808 BFGS: 413 11:47:26 -245.195980 0.578573 BFGS: 414 11:47:26 -245.200269 0.463217 BFGS: 415 11:47:27 -245.203965 0.269736 BFGS: 416 11:47:27 -245.205011 0.155543 BFGS: 417 11:47:27 -245.205239 0.120578 BFGS: 418 11:47:27 -245.205286 0.118554 BFGS: 419 11:47:27 -245.205308 0.120305 BFGS: 420 11:47:27 -245.205333 0.121691 BFGS: 421 11:47:27 -245.205356 0.121777 BFGS: 422 11:47:27 -245.205377 0.121575 BFGS: 423 11:47:27 -245.205396 0.122151 BFGS: 424 11:47:27 -245.205421 0.124018 BFGS: 425 11:47:27 -245.205465 0.127716 BFGS: 426 11:47:27 -245.205561 0.134482 BFGS: 427 11:47:27 -245.205796 0.146468 BFGS: 428 11:47:28 -245.206401 0.167650 BFGS: 429 11:47:28 -245.207338 0.187699 BFGS: 430 11:47:28 -245.208444 0.203254 BFGS: 431 11:47:28 -245.209689 0.216280 BFGS: 432 11:47:28 -245.211040 0.227839 BFGS: 433 11:47:28 -245.212469 0.245846 BFGS: 434 11:47:28 -245.213958 0.262971 BFGS: 435 11:47:28 -245.215492 0.279538 BFGS: 436 11:47:28 -245.217059 0.295847 BFGS: 437 11:47:28 -245.218704 0.312092 BFGS: 438 11:47:28 -245.220447 0.328895 BFGS: 439 11:47:28 -245.222192 0.345467 BFGS: 440 11:47:29 -245.223949 0.362159 BFGS: 441 11:47:29 -245.225717 0.379121 BFGS: 442 11:47:29 -245.227497 0.396423 BFGS: 443 11:47:29 -245.229286 0.414102 BFGS: 444 11:47:29 -245.231196 0.432186 BFGS: 445 11:47:29 -245.233453 0.452716 BFGS: 446 11:47:29 -245.235800 0.473383 BFGS: 447 11:47:29 -245.238366 0.492510 BFGS: 448 11:47:29 -245.240910 0.515636 BFGS: 449 11:47:29 -245.243447 0.544671 BFGS: 450 11:47:29 -245.245983 0.573733 BFGS: 451 11:47:29 -245.248521 0.603105 BFGS: 452 11:47:29 -245.251063 0.632961 BFGS: 453 11:47:30 -245.253608 0.663421 BFGS: 454 11:47:30 -245.256158 0.694567 BFGS: 455 11:47:30 -245.258731 0.726460 BFGS: 456 11:47:30 -245.261688 0.759148 BFGS: 457 11:47:30 -245.265301 0.799856 BFGS: 458 11:47:30 -245.268910 0.840321 BFGS: 459 11:47:30 -245.272518 0.881090 BFGS: 460 11:47:30 -245.276130 0.922396 BFGS: 461 11:47:30 -245.279746 0.964372 BFGS: 462 11:47:30 -245.283392 1.007110 BFGS: 463 11:47:31 -245.287221 1.050779 BFGS: 464 11:47:31 -245.291160 1.096668 BFGS: 465 11:47:31 -245.295102 1.143041 BFGS: 466 11:47:31 -245.299063 1.190144 BFGS: 467 11:47:31 -245.303059 1.238110 BFGS: 468 11:47:31 -245.307302 1.287029 BFGS: 469 11:47:31 -245.311966 1.339642 BFGS: 470 11:47:31 -245.316643 1.392487 BFGS: 471 11:47:31 -245.321345 1.445701 BFGS: 472 11:47:31 -245.326084 1.499661 BFGS: 473 11:47:31 -245.330900 1.554533 BFGS: 474 11:47:32 -245.336069 1.611600 BFGS: 475 11:47:32 -245.341334 1.668913 BFGS: 476 11:47:32 -245.346706 1.727644 BFGS: 477 11:47:32 -245.352165 1.787171 BFGS: 478 11:47:32 -245.358906 1.847694 BFGS: 479 11:47:32 -245.366419 1.911431 BFGS: 480 11:47:32 -245.374068 1.977166 BFGS: 481 11:47:32 -245.381901 2.042723 BFGS: 482 11:47:32 -245.390025 2.109062 BFGS: 483 11:47:33 -245.398405 2.176362 BFGS: 484 11:47:33 -245.407058 2.244481 BFGS: 485 11:47:33 -245.416018 2.313520 BFGS: 486 11:47:33 -245.425308 2.383675 BFGS: 487 11:47:33 -245.434960 2.454967 BFGS: 488 11:47:33 -245.444992 2.527318 BFGS: 489 11:47:33 -245.455437 2.600746 BFGS: 490 11:47:33 -245.466333 2.675284 BFGS: 491 11:47:33 -245.477722 2.750947 BFGS: 492 11:47:33 -245.489715 2.827744 BFGS: 493 11:47:34 -245.502431 2.906091 BFGS: 494 11:47:34 -245.515898 2.985468 BFGS: 495 11:47:34 -245.531577 3.068342 BFGS: 496 11:47:34 -245.548017 3.149330 BFGS: 497 11:47:34 -245.565438 3.232212 BFGS: 498 11:47:34 -245.583821 3.315933 BFGS: 499 11:47:34 -245.603411 3.400671 BFGS: 500 11:47:34 -245.624686 3.485694 BFGS: 501 11:47:34 -245.647467 3.573021 BFGS: 502 11:47:34 -245.672242 3.661048 BFGS: 503 11:47:35 -245.699785 3.750740 BFGS: 504 11:47:35 -245.729105 3.839679 BFGS: 505 11:47:35 -245.760034 3.931215 BFGS: 506 11:47:35 -245.792735 4.023162 BFGS: 507 11:47:35 -245.827317 4.116164 BFGS: 508 11:47:35 -245.863888 4.210111 BFGS: 509 11:47:35 -245.902580 4.305000 BFGS: 510 11:47:35 -245.943535 4.400834 BFGS: 511 11:47:35 -245.986896 4.497582 BFGS: 512 11:47:35 -246.032864 4.595360 BFGS: 513 11:47:35 -246.081719 4.694237 BFGS: 514 11:47:35 -246.133453 4.794105 BFGS: 515 11:47:35 -246.188252 4.894753 BFGS: 516 11:47:36 -246.246410 4.996238 BFGS: 517 11:47:36 -246.308262 5.098467 BFGS: 518 11:47:36 -246.373975 5.200501 BFGS: 519 11:47:36 -246.443490 5.303903 BFGS: 520 11:47:36 -246.517092 5.408253 BFGS: 521 11:47:36 -246.594845 5.512930 BFGS: 522 11:47:36 -246.676888 5.618492 BFGS: 523 11:47:36 -246.763527 5.724526 BFGS: 524 11:47:37 -246.856302 5.831389 BFGS: 525 11:47:37 -246.953961 5.936954 BFGS: 526 11:47:37 -247.056668 6.045326 BFGS: 527 11:47:37 -247.164341 6.152619 BFGS: 528 11:47:37 -247.277031 6.259506 BFGS: 529 11:47:37 -247.394647 6.366058 BFGS: 530 11:47:37 -247.517169 6.471972 BFGS: 531 11:47:37 -247.644606 6.576225 BFGS: 532 11:47:37 -247.776809 6.680483 BFGS: 533 11:47:37 -247.913422 6.782342 BFGS: 534 11:47:37 -248.054310 6.883884 BFGS: 535 11:47:37 -248.199051 6.983503 BFGS: 536 11:47:38 -248.347393 7.080935 BFGS: 537 11:47:38 -248.498955 7.175312 BFGS: 538 11:47:38 -248.653011 7.267722 BFGS: 539 11:47:38 -248.809152 7.356572 BFGS: 540 11:47:38 -248.966436 7.441606 BFGS: 541 11:47:38 -249.124243 7.523898 BFGS: 542 11:47:38 -249.281749 7.602568 BFGS: 543 11:47:38 -249.438381 7.676528 BFGS: 544 11:47:38 -249.593303 7.745213 BFGS: 545 11:47:38 -249.746751 7.809365 BFGS: 546 11:47:39 -249.895774 7.867322 BFGS: 547 11:47:39 -250.040562 7.915706 BFGS: 548 11:47:39 -250.179055 7.955047 BFGS: 549 11:47:39 -250.309933 7.979551 BFGS: 550 11:47:39 -250.430601 7.985322 BFGS: 551 11:47:39 -250.538113 7.965255 BFGS: 552 11:47:39 -250.628793 7.904940 BFGS: 553 11:47:39 -250.698955 7.770806 BFGS: 554 11:47:39 -250.740499 7.545484 BFGS: 555 11:47:40 -250.782638 7.321660 BFGS: 556 11:47:40 -250.875474 6.905532 BFGS: 557 11:47:40 -250.950801 6.634198 BFGS: 558 11:47:40 -251.025298 6.426157 BFGS: 559 11:47:40 -251.099231 6.263405 BFGS: 560 11:47:40 -251.169997 6.142268 BFGS: 561 11:47:40 -251.234353 6.053006 BFGS: 562 11:47:40 -251.290049 6.013063 BFGS: 563 11:47:40 -251.339203 6.011684 BFGS: 564 11:47:41 -251.387923 6.087277 BFGS: 565 11:47:41 -251.517505 6.346038 BFGS: 566 11:47:41 -251.666016 6.579856 BFGS: 567 11:47:41 -251.833019 6.685967 BFGS: 568 11:47:41 -251.993607 6.623899 BFGS: 569 11:47:41 -252.163210 6.385319 BFGS: 570 11:47:42 -252.370491 5.902190 BFGS: 571 11:47:42 -252.642319 5.073562 BFGS: 572 11:47:42 -253.026326 3.683844 BFGS: 573 11:47:42 -253.451320 2.638161 BFGS: 574 11:47:42 -253.826353 1.567189 BFGS: 575 11:47:42 -254.085409 1.319116 BFGS: 576 11:47:42 -254.299392 0.644589 BFGS: 577 11:47:43 -254.364664 0.554358 BFGS: 578 11:47:43 -254.385243 0.344506 BFGS: 579 11:47:43 -254.389784 0.155901 BFGS: 580 11:47:43 -254.391580 0.076142 BFGS: 581 11:47:43 -254.392015 0.019702 BFGS: 582 11:47:43 -254.392061 0.008378 BFGS: 583 11:47:43 -254.392070 0.003124 BFGS: 584 11:47:44 -254.392071 0.001520 BFGS: 585 11:47:44 -254.392072 0.000575 BFGS: 586 11:47:44 -254.392072 0.000262 BFGS: 587 11:47:44 -254.392072 0.000043 BFGS: 588 11:47:44 -254.392072 0.000026 BFGS: 589 11:47:44 -254.392072 0.000013 BFGS: 590 11:47:45 -254.392072 0.000004 BFGS: 591 11:47:45 -254.392072 0.000001 BFGS: 592 11:47:45 -254.392072 0.000000 BFGS: 593 11:47:45 -254.392072 0.000000 BFGS: 594 11:47:45 -254.392072 0.000000 BFGS: 595 11:47:45 -254.392072 0.000000 BFGS: 596 11:47:45 -254.392072 0.000000 BFGS: 597 11:47:46 -254.392072 0.000000 BFGS: 598 11:47:46 -254.392072 0.000000 BFGS: 599 11:47:46 -254.392072 0.000000 BFGS: 600 11:47:46 -254.392072 0.000000 Minimization converged after 600 steps. Maximum force component: 9.964383227957722e-09 eV/Angstrom Maximum stress component: 9.908535247339646e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[0. 0. 0.22761073] [0. 0. 0.72761073] [0. 0. 0.393087 ] [0. 0. 0.893087 ] [0.33333333 0.66666667 0.01659454] [0.66666667 0.33333333 0.51659454] [0.33333333 0.66666667 0.70529318] [0.66666667 0.33333333 0.20529318] [0.33333333 0.66666667 0.24915002] [0.66666667 0.33333333 0.74915002] [0.33333333 0.66666667 0.85905424] [0.66666667 0.33333333 0.35905424] [0.33333333 0.66666667 0.54647014] [0.66666667 0.33333333 0.04647014] [0. 0. 0.08320011] [0. 0. 0.58320011] [0. 0. 0.3136007 ] [0. 0. 0.8136007 ] [0.33333333 0.66666667 0.93588998] [0.66666667 0.33333333 0.43588998] [0.33333333 0.66666667 0.62611945] [0.66666667 0.33333333 0.12611945] [0.33333333 0.66666667 0.16827706] [0.66666667 0.33333333 0.66827706] [0.33333333 0.66666667 0.78181531] [0.66666667 0.33333333 0.28181531] [0.33333333 0.66666667 0.46883753] [0.66666667 0.33333333 0.96883753]] cellpar = Cell([[3.3164503281880076, 1.2390604732470502e-16, 6.088713018442188e-15], [-1.6582251640940038, 2.8721302346000543, 3.8056519229522436e-15], [5.5672209220488375e-14, 9.131543253887899e-14, 27.45729287193544]]) forces = [[-1.08815706e-23 -1.78483211e-23 -5.36672978e-09] [-1.08815426e-23 -1.78482727e-23 -5.36672978e-09] [-1.49036656e-23 -2.44453435e-23 -7.35038900e-09] [-1.49035749e-23 -2.44453677e-23 -7.35038900e-09] [ 1.28461132e-23 2.10706275e-23 6.33564748e-09] [ 1.28461237e-23 2.10706094e-23 6.33564748e-09] [ 5.76338607e-24 9.45348559e-24 2.84251838e-09] [ 5.76346979e-24 9.45334058e-24 2.84251838e-09] [-4.35109454e-24 -7.13697393e-24 -2.14597886e-09] [-4.35131081e-24 -7.13684101e-24 -2.14597886e-09] [-8.18878397e-25 -1.34324475e-24 -4.03887930e-10] [-8.18958628e-25 -1.34319038e-24 -4.03887930e-10] [-2.02037744e-23 -3.31387962e-23 -9.96438323e-09] [-2.02036768e-23 -3.31388204e-23 -9.96438323e-09] [ 1.32630687e-23 2.17545320e-23 6.54128814e-09] [ 1.32630547e-23 2.17545441e-23 6.54128814e-09] [ 1.75765819e-23 2.88296815e-23 8.66868905e-09] [ 1.75765593e-23 2.88296935e-23 8.66868905e-09] [-1.04436275e-24 -1.71299895e-24 -5.15075191e-10] [-1.04436798e-24 -1.71299593e-24 -5.15075191e-10] [ 1.91689741e-24 3.14416541e-24 9.45407233e-10] [ 1.91690089e-24 3.14416541e-24 9.45407233e-10] [-7.32575538e-24 -1.20159448e-23 -3.61303002e-09] [-7.32575364e-24 -1.20159478e-23 -3.61303002e-09] [ 1.77471987e-23 2.91095707e-23 8.75284426e-09] [ 1.77472284e-23 2.91095677e-23 8.75284426e-09] [-9.58428573e-24 -1.57204450e-23 -4.72692312e-09] [-9.58425608e-24 -1.57204601e-23 -4.72692312e-09]] stress = [-9.90853525e-11 -9.90853525e-11 6.36742975e-11 1.27865886e-25 1.70264134e-25 1.07789790e-26] energy per atom = -9.085431126859437 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0