element(s): ['Se'] AFLOW prototype label: A_mP64_14_16e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.6398', '0.95673218', '0.66356347', '92.8661', '0.81843352', '0.14350328', '0.95187146', '0.77184092', '0.28914902', '0.8911068', '0.64810345', '0.32162398', '0.0055018495', '0.52892611', '0.29738021', '0.86062347', '0.47199229', '0.15456911', '0.90367975', '0.52431815', '0.05141916', '0.75335196', '0.64443626', '0.97691932', '0.85265432', '0.77067826', '0.045833136', '0.78382115', '0.91386956', '0.49007414', '0.84688763', '0.99509758', '0.60377579', '0.75223374', '0.013615829', '0.72148261', '0.9038959', '0.90897342', '0.83249907', '0.85624595', '0.79542569', '0.8064292', '0.99297725', '0.68708848', '0.73219851', '0.86622017', '0.69226405', '0.57894997', '0.92293434', '0.77042875', '0.50520873', '0.76513507'] model name: Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.18156648 0.14350328 0.22969502] [0.22815908 0.28914902 0.33705228] [0.35189655 0.32162398 0.3463947 ] [0.47107389 0.29738021 0.61045042] [0.52800771 0.15456911 0.62432796] [0.47568185 0.05141916 0.72232989] [0.35556374 0.97691932 0.50290942] [0.22932174 0.04583314 0.44550059] [0.08613044 0.49007414 0.23924281] [0.00490242 0.60377579 0.25266868] [0.98638417 0.72148261 0.08248827] [0.09102658 0.83249907 0.23478063] [0.20457431 0.8064292 0.21159706] [0.31291152 0.73219851 0.44669135] [0.30773595 0.57894997 0.38480161] [0.22957125 0.50520873 0.46443618]] spacegroup = 14 cell = [[19.1973, 0, 0], [0, 14.9631, 0], [-6.0330659930414, 0, 8.4442287228383]] ========================================= Step Time Energy fmax BFGS: 0 18:33:47 -76.801598 4.120527 BFGS: 1 18:33:48 -88.213938 3.281736 BFGS: 2 18:33:49 -97.037776 2.551553 BFGS: 3 18:33:51 -103.553370 1.946137 BFGS: 4 18:33:53 -108.122000 1.445656 BFGS: 5 18:33:55 -111.162048 1.051197 BFGS: 6 18:33:56 -113.083433 0.795132 BFGS: 7 18:33:57 -114.275713 0.723254 BFGS: 8 18:33:59 -115.033621 0.741896 BFGS: 9 18:34:00 -115.575837 0.898128 BFGS: 10 18:34:01 -115.778543 0.961802 BFGS: 11 18:34:02 -116.370567 0.990671 BFGS: 12 18:34:03 -116.954831 1.011824 BFGS: 13 18:34:04 -117.592261 0.959796 BFGS: 14 18:34:05 -118.194662 0.910158 BFGS: 15 18:34:05 -118.760074 0.858610 BFGS: 16 18:34:06 -119.218573 0.802268 BFGS: 17 18:34:06 -119.601194 0.850238 BFGS: 18 18:34:07 -119.888436 0.979849 BFGS: 19 18:34:07 -120.208616 1.011999 BFGS: 20 18:34:08 -120.523756 0.983686 BFGS: 21 18:34:09 -120.809540 0.922878 BFGS: 22 18:34:10 -121.099767 0.892351 BFGS: 23 18:34:12 -121.385240 0.737030 BFGS: 24 18:34:13 -121.625650 0.647217 BFGS: 25 18:34:14 -121.912546 0.675647 BFGS: 26 18:34:14 -122.128341 0.650250 BFGS: 27 18:34:15 -122.454790 0.488018 BFGS: 28 18:34:15 -122.758746 0.505949 BFGS: 29 18:34:16 -122.990409 0.668139 BFGS: 30 18:34:17 -123.207035 0.665704 BFGS: 31 18:34:19 -123.347580 0.658395 BFGS: 32 18:34:19 -123.552514 0.667810 BFGS: 33 18:34:20 -123.802657 0.417978 BFGS: 34 18:34:20 -123.947539 0.501988 BFGS: 35 18:34:20 -124.075402 0.729800 BFGS: 36 18:34:20 -124.300291 0.879838 BFGS: 37 18:34:21 -124.501483 0.980469 BFGS: 38 18:34:22 -124.687298 0.967234 BFGS: 39 18:34:22 -124.869101 0.962220 BFGS: 40 18:34:23 -125.042177 0.942616 BFGS: 41 18:34:24 -125.226916 0.895338 BFGS: 42 18:34:26 -125.463437 0.766658 BFGS: 43 18:34:26 -125.653330 0.782443 BFGS: 44 18:34:26 -125.844293 0.758725 BFGS: 45 18:34:27 -126.034914 0.781567 BFGS: 46 18:34:27 -126.229931 0.799062 BFGS: 47 18:34:28 -126.431296 0.809763 BFGS: 48 18:34:28 -126.641789 0.809832 BFGS: 49 18:34:28 -126.779256 0.799925 BFGS: 50 18:34:29 -127.080469 0.726182 BFGS: 51 18:34:29 -127.375109 0.725332 BFGS: 52 18:34:30 -127.651372 0.710505 BFGS: 53 18:34:31 -127.915957 0.707313 BFGS: 54 18:34:32 -128.141626 0.722226 BFGS: 55 18:34:32 -128.347495 0.701695 BFGS: 56 18:34:33 -128.540645 0.659582 BFGS: 57 18:34:33 -128.707171 0.603255 BFGS: 58 18:34:33 -128.869526 0.632587 BFGS: 59 18:34:33 -129.124164 0.655160 BFGS: 60 18:34:34 -129.352688 0.673565 BFGS: 61 18:34:34 -129.550643 0.659419 BFGS: 62 18:34:34 -129.726658 0.637123 BFGS: 63 18:34:35 -129.877946 0.613874 BFGS: 64 18:34:35 -130.024506 0.590852 BFGS: 65 18:34:36 -130.147138 0.732656 BFGS: 66 18:34:36 -130.277546 0.771711 BFGS: 67 18:34:37 -130.434505 0.844810 BFGS: 68 18:34:37 -130.590690 0.643642 BFGS: 69 18:34:37 -130.769635 0.425246 BFGS: 70 18:34:37 -130.930001 0.409802 BFGS: 71 18:34:38 -131.125497 0.409245 BFGS: 72 18:34:38 -131.216513 0.531905 BFGS: 73 18:34:38 -131.261964 0.258233 BFGS: 74 18:34:39 -131.332959 0.282278 BFGS: 75 18:34:40 -131.421281 0.354150 BFGS: 76 18:34:40 -131.458659 0.256199 BFGS: 77 18:34:41 -131.540042 0.271464 BFGS: 78 18:34:41 -131.620544 0.313417 BFGS: 79 18:34:41 -131.676567 0.202301 BFGS: 80 18:34:42 -131.721543 0.251447 BFGS: 81 18:34:42 -131.754023 0.316070 BFGS: 82 18:34:44 -131.779252 0.261334 BFGS: 83 18:34:44 -131.817004 0.243441 BFGS: 84 18:34:45 -131.864824 0.205032 BFGS: 85 18:34:46 -131.902873 0.188996 BFGS: 86 18:34:46 -131.930668 0.282596 BFGS: 87 18:34:47 -131.953710 0.223825 BFGS: 88 18:34:47 -131.972358 0.506844 BFGS: 89 18:34:48 -131.998588 0.237471 BFGS: 90 18:34:49 -132.035470 0.212594 BFGS: 91 18:34:49 -132.080453 0.178370 BFGS: 92 18:34:50 -132.097044 0.170866 BFGS: 93 18:34:50 -132.127029 0.315509 BFGS: 94 18:34:50 -132.159202 0.342103 BFGS: 95 18:34:50 -132.180644 0.333389 BFGS: 96 18:34:50 -132.206391 0.198277 BFGS: 97 18:34:51 -132.224552 0.200906 BFGS: 98 18:34:51 -132.242632 0.170196 BFGS: 99 18:34:52 -132.260043 0.197426 BFGS: 100 18:34:52 -132.282745 0.316631 BFGS: 101 18:34:53 -132.305581 0.253347 BFGS: 102 18:34:53 -132.332524 0.298519 BFGS: 103 18:34:54 -132.361378 0.193683 BFGS: 104 18:34:54 -132.383291 0.477230 BFGS: 105 18:34:55 -132.404582 0.525179 BFGS: 106 18:34:55 -132.427588 0.259382 BFGS: 107 18:34:56 -132.458715 0.242867 BFGS: 108 18:34:57 -132.486775 0.309013 BFGS: 109 18:34:57 -132.517109 0.356367 BFGS: 110 18:34:57 -132.540958 0.185402 BFGS: 111 18:34:58 -132.567573 0.250067 BFGS: 112 18:34:58 -132.583765 0.228343 BFGS: 113 18:34:59 -132.611535 0.213228 BFGS: 114 18:35:00 -132.642356 0.184304 BFGS: 115 18:35:00 -132.670767 0.191203 BFGS: 116 18:35:00 -132.706761 0.199119 BFGS: 117 18:35:01 -132.722734 0.199029 BFGS: 118 18:35:01 -132.747118 0.205475 BFGS: 119 18:35:01 -132.776827 0.213144 BFGS: 120 18:35:01 -132.808397 0.213388 BFGS: 121 18:35:01 -132.842335 0.199159 BFGS: 122 18:35:01 -132.875609 0.182603 BFGS: 123 18:35:02 -132.894690 0.180223 BFGS: 124 18:35:02 -132.909112 0.223622 BFGS: 125 18:35:02 -132.922491 0.246854 BFGS: 126 18:35:02 -132.933299 0.252600 BFGS: 127 18:35:02 -132.954503 0.185361 BFGS: 128 18:35:02 -132.982439 0.182120 BFGS: 129 18:35:02 -133.000774 0.158340 BFGS: 130 18:35:02 -133.008825 0.320741 BFGS: 131 18:35:03 -133.016516 0.221022 BFGS: 132 18:35:03 -133.023423 0.215008 BFGS: 133 18:35:04 -133.037841 0.228789 BFGS: 134 18:35:05 -133.052540 0.275517 BFGS: 135 18:35:06 -133.067644 0.224311 BFGS: 136 18:35:07 -133.079605 0.223603 BFGS: 137 18:35:09 -133.089762 0.223160 BFGS: 138 18:35:11 -133.100198 0.217136 BFGS: 139 18:35:13 -133.110813 0.211533 BFGS: 140 18:35:14 -133.122229 0.200627 BFGS: 141 18:35:16 -133.134085 0.230125 BFGS: 142 18:35:17 -133.146490 0.249786 BFGS: 143 18:35:17 -133.159983 0.312811 BFGS: 144 18:35:18 -133.172633 0.217607 BFGS: 145 18:35:18 -133.185999 0.234879 BFGS: 146 18:35:19 -133.201266 0.243827 BFGS: 147 18:35:19 -133.216752 0.261905 BFGS: 148 18:35:19 -133.234012 0.277871 BFGS: 149 18:35:19 -133.250759 0.315863 BFGS: 150 18:35:20 -133.267526 0.283519 BFGS: 151 18:35:21 -133.287561 0.281300 BFGS: 152 18:35:21 -133.305552 0.289403 BFGS: 153 18:35:22 -133.324291 0.290584 BFGS: 154 18:35:22 -133.343610 0.287310 BFGS: 155 18:35:23 -133.364069 0.287229 BFGS: 156 18:35:23 -133.384158 0.282579 BFGS: 157 18:35:24 -133.408026 0.277279 BFGS: 158 18:35:24 -133.429428 0.271505 BFGS: 159 18:35:26 -133.448250 0.237335 BFGS: 160 18:35:26 -133.481415 0.323545 BFGS: 161 18:35:27 -133.500876 0.293887 BFGS: 162 18:35:28 -133.524267 0.230947 BFGS: 163 18:35:29 -133.552774 0.250649 BFGS: 164 18:35:30 -133.580460 0.219894 BFGS: 165 18:35:30 -133.600292 0.346333 BFGS: 166 18:35:31 -133.638579 0.238734 BFGS: 167 18:35:32 -133.663657 0.212338 BFGS: 168 18:35:32 -133.710822 0.312877 BFGS: 169 18:35:32 -133.729943 0.261312 BFGS: 170 18:35:32 -133.748209 0.271492 BFGS: 171 18:35:33 -133.764005 0.283535 BFGS: 172 18:35:34 -133.775897 0.297121 BFGS: 173 18:35:34 -133.787808 0.312931 BFGS: 174 18:35:35 -133.798319 0.329633 BFGS: 175 18:35:36 -133.809278 0.348188 BFGS: 176 18:35:37 -133.819667 0.366776 BFGS: 177 18:35:38 -133.831132 0.386793 BFGS: 178 18:35:39 -133.842019 0.239984 BFGS: 179 18:35:39 -133.857098 0.250031 BFGS: 180 18:35:40 -133.874038 0.258177 BFGS: 181 18:35:40 -133.893620 0.270926 BFGS: 182 18:35:40 -133.907309 0.273655 BFGS: 183 18:35:41 -133.923354 0.276427 BFGS: 184 18:35:42 -133.934786 0.269315 BFGS: 185 18:35:43 -133.946853 0.264548 BFGS: 186 18:35:44 -133.959510 0.269064 BFGS: 187 18:35:45 -133.968381 0.256750 BFGS: 188 18:35:46 -133.977379 0.260232 BFGS: 189 18:35:46 -133.986264 0.228119 BFGS: 190 18:35:47 -133.995409 0.275873 BFGS: 191 18:35:48 -134.002940 0.241445 BFGS: 192 18:35:49 -134.008857 0.331867 BFGS: 193 18:35:49 -134.016518 0.244238 BFGS: 194 18:35:50 -134.026480 0.209502 BFGS: 195 18:35:51 -134.048818 0.231433 BFGS: 196 18:35:52 -134.063662 0.273354 BFGS: 197 18:35:52 -134.072289 0.211102 BFGS: 198 18:35:53 -134.080933 0.198436 BFGS: 199 18:35:54 -134.088730 0.189057 BFGS: 200 18:35:54 -134.095671 0.191500 BFGS: 201 18:35:55 -134.102189 0.210714 BFGS: 202 18:35:55 -134.107482 0.140420 BFGS: 203 18:35:56 -134.114435 0.102857 BFGS: 204 18:35:56 -134.121117 0.097984 BFGS: 205 18:35:56 -134.127752 0.093662 BFGS: 206 18:35:56 -134.132979 0.306733 BFGS: 207 18:35:56 -134.138910 0.192741 BFGS: 208 18:35:57 -134.144969 0.173147 BFGS: 209 18:35:57 -134.151051 0.110120 BFGS: 210 18:35:59 -134.156956 0.170237 BFGS: 211 18:35:59 -134.164401 0.094995 BFGS: 212 18:36:00 -134.168763 0.214621 BFGS: 213 18:36:01 -134.176178 0.199278 BFGS: 214 18:36:01 -134.187474 0.122601 BFGS: 215 18:36:03 -134.199058 0.134834 BFGS: 216 18:36:04 -134.212531 0.149724 BFGS: 217 18:36:05 -134.224391 0.152271 BFGS: 218 18:36:05 -134.234080 0.155718 BFGS: 219 18:36:07 -134.242623 0.162540 BFGS: 220 18:36:07 -134.251176 0.170179 BFGS: 221 18:36:08 -134.258996 0.176960 BFGS: 222 18:36:09 -134.266693 0.184621 BFGS: 223 18:36:10 -134.274259 0.192781 BFGS: 224 18:36:11 -134.281515 0.200815 BFGS: 225 18:36:12 -134.289006 0.209669 BFGS: 226 18:36:12 -134.295798 0.221139 BFGS: 227 18:36:13 -134.303067 0.229039 BFGS: 228 18:36:13 -134.310157 0.245584 BFGS: 229 18:36:14 -134.319501 0.215562 BFGS: 230 18:36:15 -134.323713 0.220663 BFGS: 231 18:36:16 -134.332464 0.227892 BFGS: 232 18:36:16 -134.347009 0.181595 BFGS: 233 18:36:17 -134.351889 0.274373 BFGS: 234 18:36:18 -134.359394 0.153024 BFGS: 235 18:36:19 -134.366824 0.228936 BFGS: 236 18:36:20 -134.374826 0.114189 BFGS: 237 18:36:20 -134.378613 0.120583 BFGS: 238 18:36:20 -134.382070 0.141225 BFGS: 239 18:36:20 -134.386578 0.150535 BFGS: 240 18:36:21 -134.391511 0.158462 BFGS: 241 18:36:21 -134.396215 0.162116 BFGS: 242 18:36:22 -134.400845 0.149062 BFGS: 243 18:36:22 -134.404649 0.155217 BFGS: 244 18:36:23 -134.408490 0.156294 BFGS: 245 18:36:24 -134.412113 0.159664 BFGS: 246 18:36:26 -134.416118 0.165307 BFGS: 247 18:36:27 -134.419809 0.168963 BFGS: 248 18:36:28 -134.425953 0.176081 BFGS: 249 18:36:29 -134.429268 0.215980 BFGS: 250 18:36:30 -134.433119 0.211234 BFGS: 251 18:36:31 -134.438351 0.250902 BFGS: 252 18:36:32 -134.442764 0.115814 BFGS: 253 18:36:33 -134.444659 0.185501 BFGS: 254 18:36:33 -134.446721 0.125661 BFGS: 255 18:36:34 -134.448067 0.148151 BFGS: 256 18:36:34 -134.444731 0.279741 BFGS: 257 18:36:35 -134.449923 0.188228 BFGS: 258 18:36:35 -134.452168 0.126130 BFGS: 259 18:36:36 -134.455065 0.125745 BFGS: 260 18:36:36 -134.460810 0.194473 BFGS: 261 18:36:36 -134.465438 0.226033 BFGS: 262 18:36:36 -134.469369 0.144056 BFGS: 263 18:36:37 -134.472985 0.147990 BFGS: 264 18:36:38 -134.476643 0.147563 BFGS: 265 18:36:38 -134.481011 0.145926 BFGS: 266 18:36:39 -134.484359 0.143351 BFGS: 267 18:36:39 -134.489388 0.138891 BFGS: 268 18:36:40 -134.493590 0.134991 BFGS: 269 18:36:41 -134.498187 0.129914 BFGS: 270 18:36:41 -134.503050 0.123443 BFGS: 271 18:36:41 -134.508306 0.116574 BFGS: 272 18:36:42 -134.513809 0.115528 BFGS: 273 18:36:42 -134.519327 0.123385 BFGS: 274 18:36:42 -134.525235 0.128494 BFGS: 275 18:36:42 -134.530844 0.135749 BFGS: 276 18:36:43 -134.535951 0.138305 BFGS: 277 18:36:43 -134.540848 0.146398 BFGS: 278 18:36:45 -134.545364 0.144149 BFGS: 279 18:36:45 -134.550416 0.157980 BFGS: 280 18:36:46 -134.554887 0.152227 BFGS: 281 18:36:46 -134.559738 0.196699 BFGS: 282 18:36:47 -134.564653 0.143856 BFGS: 283 18:36:47 -134.570623 0.151045 BFGS: 284 18:36:48 -134.577014 0.152381 BFGS: 285 18:36:48 -134.583611 0.149594 BFGS: 286 18:36:49 -134.590473 0.149619 BFGS: 287 18:36:49 -134.596756 0.138888 BFGS: 288 18:36:50 -134.602993 0.138349 BFGS: 289 18:36:50 -134.608917 0.126539 BFGS: 290 18:36:51 -134.614350 0.123548 BFGS: 291 18:36:53 -134.619325 0.112047 BFGS: 292 18:36:53 -134.623831 0.111789 BFGS: 293 18:36:54 -134.627990 0.114369 BFGS: 294 18:36:54 -134.631848 0.116954 BFGS: 295 18:36:55 -134.635482 0.119409 BFGS: 296 18:36:55 -134.638932 0.121641 BFGS: 297 18:36:55 -134.642275 0.123655 BFGS: 298 18:36:55 -134.645512 0.126459 BFGS: 299 18:36:56 -134.648909 0.128416 BFGS: 300 18:36:56 -134.652194 0.131407 BFGS: 301 18:36:57 -134.655619 0.134405 BFGS: 302 18:36:58 -134.658830 0.136510 BFGS: 303 18:36:58 -134.662476 0.139677 BFGS: 304 18:36:59 -134.665795 0.140979 BFGS: 305 18:36:59 -134.669693 0.157524 BFGS: 306 18:36:59 -134.673084 0.144313 BFGS: 307 18:36:59 -134.677003 0.160578 BFGS: 308 18:37:00 -134.680651 0.145070 BFGS: 309 18:37:00 -134.686132 0.184629 BFGS: 310 18:37:00 -134.690922 0.143770 BFGS: 311 18:37:01 -134.697090 0.132936 BFGS: 312 18:37:01 -134.704117 0.192090 BFGS: 313 18:37:02 -134.708987 0.196202 BFGS: 314 18:37:03 -134.712413 0.183257 BFGS: 315 18:37:04 -134.715732 0.162919 BFGS: 316 18:37:04 -134.718653 0.104076 BFGS: 317 18:37:04 -134.721468 0.091062 BFGS: 318 18:37:05 -134.724416 0.090330 BFGS: 319 18:37:05 -134.727249 0.089270 BFGS: 320 18:37:06 -134.730465 0.178327 BFGS: 321 18:37:06 -134.733139 0.165029 BFGS: 322 18:37:07 -134.736455 0.211472 BFGS: 323 18:37:07 -134.738465 0.116419 BFGS: 324 18:37:07 -134.741409 0.162309 BFGS: 325 18:37:08 -134.744618 0.098021 BFGS: 326 18:37:09 -134.748104 0.137638 BFGS: 327 18:37:09 -134.752274 0.272957 BFGS: 328 18:37:10 -134.756475 0.219702 BFGS: 329 18:37:11 -134.758819 0.195051 BFGS: 330 18:37:11 -134.761095 0.170057 BFGS: 331 18:37:11 -134.763496 0.140231 BFGS: 332 18:37:12 -134.765852 0.119307 BFGS: 333 18:37:12 -134.768326 0.094254 BFGS: 334 18:37:12 -134.770890 0.097436 BFGS: 335 18:37:13 -134.773597 0.099703 BFGS: 336 18:37:13 -134.776361 0.100707 BFGS: 337 18:37:13 -134.779245 0.100016 BFGS: 338 18:37:13 -134.782038 0.097856 BFGS: 339 18:37:13 -134.785124 0.091507 BFGS: 340 18:37:13 -134.787576 0.085312 BFGS: 341 18:37:13 -134.790352 0.228545 BFGS: 342 18:37:14 -134.792038 0.085644 BFGS: 343 18:37:15 -134.793138 0.088984 BFGS: 344 18:37:15 -134.794562 0.088687 BFGS: 345 18:37:15 -134.795244 0.087019 BFGS: 346 18:37:15 -134.796069 0.085691 BFGS: 347 18:37:15 -134.797558 0.102354 BFGS: 348 18:37:16 -134.799658 0.120730 BFGS: 349 18:37:16 -134.801249 0.114154 BFGS: 350 18:37:17 -134.802862 0.091951 BFGS: 351 18:37:18 -134.804514 0.095753 BFGS: 352 18:37:18 -134.806013 0.099577 BFGS: 353 18:37:19 -134.807130 0.101949 BFGS: 354 18:37:20 -134.809029 0.101133 BFGS: 355 18:37:20 -134.810527 0.099293 BFGS: 356 18:37:21 -134.811932 0.097378 BFGS: 357 18:37:21 -134.813775 0.096530 BFGS: 358 18:37:22 -134.816393 0.096686 BFGS: 359 18:37:23 -134.819220 0.098455 BFGS: 360 18:37:23 -134.821632 0.100853 BFGS: 361 18:37:23 -134.823940 0.105254 BFGS: 362 18:37:24 -134.825812 0.112404 BFGS: 363 18:37:24 -134.827418 0.114157 BFGS: 364 18:37:25 -134.829047 0.149865 BFGS: 365 18:37:25 -134.830169 0.117231 BFGS: 366 18:37:25 -134.831550 0.118976 BFGS: 367 18:37:26 -134.832632 0.127330 BFGS: 368 18:37:26 -134.833823 0.132633 BFGS: 369 18:37:26 -134.834717 0.175912 BFGS: 370 18:37:27 -134.835901 0.136817 BFGS: 371 18:37:27 -134.837324 0.137571 BFGS: 372 18:37:28 -134.839022 0.137473 BFGS: 373 18:37:29 -134.839751 0.135890 BFGS: 374 18:37:30 -134.840275 0.133831 BFGS: 375 18:37:30 -134.840804 0.132812 BFGS: 376 18:37:31 -134.841699 0.132402 BFGS: 377 18:37:31 -134.843040 0.135324 BFGS: 378 18:37:32 -134.844530 0.140052 BFGS: 379 18:37:33 -134.845901 0.145148 BFGS: 380 18:37:34 -134.847216 0.151813 BFGS: 381 18:37:34 -134.848592 0.160134 BFGS: 382 18:37:35 -134.849871 0.165900 BFGS: 383 18:37:36 -134.850880 0.176250 BFGS: 384 18:37:36 -134.851975 0.180268 BFGS: 385 18:37:37 -134.853402 0.182251 BFGS: 386 18:37:37 -134.855257 0.182840 BFGS: 387 18:37:38 -134.857004 0.185541 BFGS: 388 18:37:38 -134.859264 0.182649 BFGS: 389 18:37:39 -134.861198 0.183896 BFGS: 390 18:37:40 -134.863878 0.173670 BFGS: 391 18:37:41 -134.865167 0.176984 BFGS: 392 18:37:42 -134.866532 0.172258 BFGS: 393 18:37:42 -134.867678 0.172171 BFGS: 394 18:37:42 -134.869051 0.173080 BFGS: 395 18:37:43 -134.870501 0.175229 BFGS: 396 18:37:44 -134.871777 0.179937 BFGS: 397 18:37:44 -134.872938 0.184859 BFGS: 398 18:37:44 -134.873679 0.188114 BFGS: 399 18:37:45 -134.874579 0.189908 BFGS: 400 18:37:45 -134.875854 0.190759 BFGS: 401 18:37:46 -134.877060 0.189575 BFGS: 402 18:37:47 -134.877914 0.187698 BFGS: 403 18:37:47 -134.878464 0.184830 BFGS: 404 18:37:48 -134.879072 0.182681 BFGS: 405 18:37:48 -134.880082 0.179682 BFGS: 406 18:37:49 -134.881358 0.176880 BFGS: 407 18:37:50 -134.882649 0.175348 BFGS: 408 18:37:50 -134.883910 0.174409 BFGS: 409 18:37:50 -134.884684 0.174876 BFGS: 410 18:37:50 -134.885119 0.173979 BFGS: 411 18:37:51 -134.885488 0.173612 BFGS: 412 18:37:51 -134.885951 0.172195 BFGS: 413 18:37:52 -134.886724 0.170454 BFGS: 414 18:37:53 -134.887726 0.168379 BFGS: 415 18:37:53 -134.888793 0.167793 BFGS: 416 18:37:54 -134.889712 0.168983 BFGS: 417 18:37:54 -134.890506 0.171982 BFGS: 418 18:37:54 -134.891276 0.175584 BFGS: 419 18:37:55 -134.892139 0.179333 BFGS: 420 18:37:55 -134.893011 0.181859 BFGS: 421 18:37:56 -134.893655 0.183169 BFGS: 422 18:37:57 -134.894323 0.183114 BFGS: 423 18:37:57 -134.894872 0.183324 BFGS: 424 18:37:58 -134.895454 0.182405 BFGS: 425 18:37:59 -134.896108 0.181450 BFGS: 426 18:38:00 -134.897182 0.178590 BFGS: 427 18:38:00 -134.898773 0.173348 BFGS: 428 18:38:01 -134.900564 0.164792 BFGS: 429 18:38:02 -134.901756 0.157791 BFGS: 430 18:38:03 -134.902277 0.153769 BFGS: 431 18:38:04 -134.902650 0.151527 BFGS: 432 18:38:05 -134.903217 0.147849 BFGS: 433 18:38:05 -134.904335 0.152713 BFGS: 434 18:38:06 -134.906464 0.154984 BFGS: 435 18:38:06 -134.909044 0.167333 BFGS: 436 18:38:07 -134.911573 0.174881 BFGS: 437 18:38:07 -134.913708 0.177711 BFGS: 438 18:38:08 -134.914926 0.180099 BFGS: 439 18:38:09 -134.915465 0.178463 BFGS: 440 18:38:10 -134.916719 0.172925 BFGS: 441 18:38:10 -134.918435 0.165043 BFGS: 442 18:38:11 -134.920632 0.159651 BFGS: 443 18:38:11 -134.923044 0.162747 BFGS: 444 18:38:11 -134.924084 0.164069 BFGS: 445 18:38:12 -134.924509 0.169165 BFGS: 446 18:38:12 -134.924916 0.162243 BFGS: 447 18:38:12 -134.925522 0.162812 BFGS: 448 18:38:12 -134.926715 0.147730 BFGS: 449 18:38:13 -134.928854 0.138983 BFGS: 450 18:38:13 -134.931129 0.134553 BFGS: 451 18:38:13 -134.933115 0.141390 BFGS: 452 18:38:13 -134.934155 0.148122 BFGS: 453 18:38:13 -134.934534 0.154931 BFGS: 454 18:38:13 -134.935032 0.160872 BFGS: 455 18:38:13 -134.935718 0.170234 BFGS: 456 18:38:14 -134.937228 0.174735 BFGS: 457 18:38:14 -134.938854 0.193282 BFGS: 458 18:38:14 -134.940466 0.186740 BFGS: 459 18:38:15 -134.941996 0.233841 BFGS: 460 18:38:15 -134.942875 0.151034 BFGS: 461 18:38:16 -134.943779 0.283552 BFGS: 462 18:38:17 -134.944814 0.125309 BFGS: 463 18:38:18 -134.945539 0.129036 BFGS: 464 18:38:19 -134.946132 0.110160 BFGS: 465 18:38:20 -134.946802 0.145713 BFGS: 466 18:38:20 -134.947573 0.125404 BFGS: 467 18:38:21 -134.948771 0.129355 BFGS: 468 18:38:21 -134.950088 0.130398 BFGS: 469 18:38:22 -134.950989 0.122432 BFGS: 470 18:38:23 -134.951285 0.120238 BFGS: 471 18:38:23 -134.951292 0.116022 BFGS: 472 18:38:24 -134.951364 0.115016 BFGS: 473 18:38:25 -134.951444 0.115257 BFGS: 474 18:38:26 -134.951755 0.116089 BFGS: 475 18:38:26 -134.952117 0.115319 BFGS: 476 18:38:27 -134.952930 0.111573 BFGS: 477 18:38:28 -134.953533 0.104580 BFGS: 478 18:38:29 -134.953919 0.101541 BFGS: 479 18:38:30 -134.954034 0.098943 BFGS: 480 18:38:31 -134.954083 0.096453 BFGS: 481 18:38:31 -134.954180 0.090811 BFGS: 482 18:38:32 -134.954317 0.091573 BFGS: 483 18:38:33 -134.954632 0.095415 BFGS: 484 18:38:34 -134.954824 0.096097 BFGS: 485 18:38:34 -134.955047 0.096159 BFGS: 486 18:38:35 -134.955225 0.095410 BFGS: 487 18:38:36 -134.955544 0.093576 BFGS: 488 18:38:36 -134.955927 0.093263 BFGS: 489 18:38:37 -134.955707 0.091943 BFGS: 490 18:38:37 -134.956282 0.090328 BFGS: 491 18:38:38 -134.956336 0.088050 BFGS: 492 18:38:39 -134.956383 0.087467 BFGS: 493 18:38:40 -134.956414 0.087754 BFGS: 494 18:38:40 -134.956508 0.088806 BFGS: 495 18:38:41 -134.956606 0.090276 BFGS: 496 18:38:42 -134.956786 0.092687 BFGS: 497 18:38:43 -134.957025 0.095706 BFGS: 498 18:38:44 -134.957247 0.098081 BFGS: 499 18:38:44 -134.957220 0.097639 BFGS: 500 18:38:46 -134.957258 0.098442 BFGS: 501 18:38:46 -134.957267 0.097781 BFGS: 502 18:38:47 -134.957282 0.096972 BFGS: 503 18:38:48 -134.957297 0.096620 BFGS: 504 18:38:49 -134.957339 0.096260 BFGS: 505 18:38:50 -134.957539 0.097487 BFGS: 506 18:38:51 -134.957668 0.095868 BFGS: 507 18:38:51 -134.957774 0.096071 BFGS: 508 18:38:52 -134.957731 0.096138 BFGS: 509 18:38:52 -134.957780 0.096169 BFGS: 510 18:38:53 -134.957799 0.096538 BFGS: 511 18:38:53 -134.957799 0.096751 BFGS: 512 18:38:53 -134.957817 0.096634 BFGS: 513 18:38:54 -134.957857 0.095950 BFGS: 514 18:38:54 -134.957902 0.096043 BFGS: 515 18:38:55 -134.958332 0.097558 BFGS: 516 18:38:56 -134.958394 0.097646 BFGS: 517 18:38:56 -134.958438 0.097424 BFGS: 518 18:38:56 -134.958450 0.097170 BFGS: 519 18:38:57 -134.958483 0.097144 BFGS: 520 18:38:57 -134.958606 0.096884 BFGS: 521 18:38:57 -134.958754 0.096322 BFGS: 522 18:38:57 -134.959451 0.093711 BFGS: 523 18:38:57 -134.960169 0.091117 BFGS: 524 18:38:58 -134.960927 0.088475 BFGS: 525 18:38:58 -134.961687 0.085920 BFGS: 526 18:38:58 -134.962440 0.083444 BFGS: 527 18:38:58 -134.963067 0.081022 BFGS: 528 18:38:59 -134.963787 0.083413 BFGS: 529 18:38:59 -134.964497 0.074950 BFGS: 530 18:38:59 -134.965206 0.072923 BFGS: 531 18:38:59 -134.965897 0.079004 BFGS: 532 18:38:59 -134.966582 0.071711 BFGS: 533 18:39:00 -134.967249 0.067088 BFGS: 534 18:39:01 -134.967950 0.049696 BFGS: 535 18:39:02 -134.968578 0.047675 BFGS: 536 18:39:03 -134.969170 0.048011 BFGS: 537 18:39:04 -134.969868 0.060843 BFGS: 538 18:39:04 -134.970423 0.065637 BFGS: 539 18:39:05 -134.970956 0.058621 BFGS: 540 18:39:06 -134.971445 0.041157 BFGS: 541 18:39:06 -134.971778 0.107985 BFGS: 542 18:39:07 -134.966631 0.300751 BFGS: 543 18:39:08 -134.970406 0.336020 BFGS: 544 18:39:08 -134.972359 0.039946 BFGS: 545 18:39:09 -134.972641 0.056921 BFGS: 546 18:39:09 -134.972453 0.220159 BFGS: 547 18:39:10 -134.972985 0.051659 BFGS: 548 18:39:11 -134.973068 0.039059 BFGS: 549 18:39:11 -134.973089 0.073910 BFGS: 550 18:39:12 -134.971211 0.357452 BFGS: 551 18:39:12 -134.973179 0.048192 BFGS: 552 18:39:12 -134.973248 0.036763 BFGS: 553 18:39:12 -134.973412 0.075992 BFGS: 554 18:39:12 -134.973869 0.137030 BFGS: 555 18:39:12 -134.974285 0.161917 BFGS: 556 18:39:12 -134.974681 0.162659 BFGS: 557 18:39:12 -134.975042 0.150406 BFGS: 558 18:39:13 -134.975360 0.129985 BFGS: 559 18:39:13 -134.975752 0.108309 BFGS: 560 18:39:14 -134.976006 0.079455 BFGS: 561 18:39:14 -134.976199 0.049677 BFGS: 562 18:39:15 -134.976343 0.019807 BFGS: 563 18:39:16 -134.976461 0.012620 BFGS: 564 18:39:16 -134.976578 0.034046 BFGS: 565 18:39:17 -134.976685 0.048878 BFGS: 566 18:39:17 -134.976786 0.055771 BFGS: 567 18:39:18 -134.976881 0.047917 BFGS: 568 18:39:19 -134.976980 0.031683 BFGS: 569 18:39:20 -134.977010 0.017098 BFGS: 570 18:39:21 -134.977023 0.011581 BFGS: 571 18:39:21 -134.977047 0.013557 BFGS: 572 18:39:22 -134.977072 0.019815 BFGS: 573 18:39:23 -134.977105 0.029799 BFGS: 574 18:39:24 -134.977160 0.038593 BFGS: 575 18:39:24 -134.977247 0.048870 BFGS: 576 18:39:24 -134.977346 0.042074 BFGS: 577 18:39:24 -134.977412 0.033158 BFGS: 578 18:39:25 -134.977461 0.022126 BFGS: 579 18:39:26 -134.977487 0.014098 BFGS: 580 18:39:27 -134.977508 0.006671 BFGS: 581 18:39:27 -134.977514 0.003236 BFGS: 582 18:39:28 -134.977515 0.001808 BFGS: 583 18:39:29 -134.977516 0.000735 BFGS: 584 18:39:29 -134.977516 0.000861 BFGS: 585 18:39:30 -134.977517 0.001993 BFGS: 586 18:39:30 -134.977517 0.002097 BFGS: 587 18:39:31 -134.977517 0.001251 BFGS: 588 18:39:32 -134.977517 0.000295 BFGS: 589 18:39:33 -134.977518 0.000256 BFGS: 590 18:39:33 -134.977518 0.000163 BFGS: 591 18:39:34 -134.977518 0.000057 BFGS: 592 18:39:35 -134.977518 0.000009 BFGS: 593 18:39:36 -134.977518 0.000001 BFGS: 594 18:39:37 -134.977518 0.000001 BFGS: 595 18:39:38 -134.977518 0.000000 BFGS: 596 18:39:39 -134.977518 0.000000 BFGS: 597 18:39:40 -134.977518 0.000000 BFGS: 598 18:39:41 -134.977518 0.000000 BFGS: 599 18:39:41 -134.977518 0.000000 BFGS: 600 18:39:42 -134.977518 0.000000 Minimization converged after 600 steps. Maximum force component: 6.8868733717650865e-09 eV/Angstrom Maximum stress component: 4.674687495501327e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.24639875 0.19160063 0.27005552] [0.75360125 0.69160063 0.22994448] [0.75360125 0.80839937 0.72994448] [0.24639875 0.30839937 0.77005552] [0.37142476 0.28129648 0.6163879 ] [0.62857524 0.78129648 0.8836121 ] [0.62857524 0.71870352 0.3836121 ] [0.37142476 0.21870352 0.1163879 ] [0.32828758 0.37152751 0.23876698] [0.67171242 0.87152751 0.26123302] [0.67171242 0.62847249 0.76123302] [0.32828758 0.12847249 0.73876698] [0.53632885 0.37616248 0.56503844] [0.46367115 0.87616248 0.93496156] [0.46367115 0.62383752 0.43496156] [0.53632885 0.12383752 0.06503844] [0.53390744 0.18182659 0.65975221] [0.46609256 0.68182659 0.84024779] [0.46609256 0.81817341 0.34024779] [0.53390744 0.31817341 0.15975221] [0.52342939 0.97401428 0.7764923 ] [0.47657061 0.47401428 0.7235077 ] [0.47657061 0.02598572 0.2235077 ] [0.52342939 0.52598572 0.2764923 ] [0.35743277 0.89748508 0.43125311] [0.64256723 0.39748508 0.06874689] [0.64256723 0.10251492 0.56874689] [0.35743277 0.60251492 0.93125311] [0.21323994 0.03240765 0.40305467] [0.78676006 0.53240765 0.09694533] [0.78676006 0.96759235 0.59694533] [0.21323994 0.46759235 0.90305467] [0.00364749 0.44726776 0.13797476] [0.99635251 0.94726776 0.36202524] [0.99635251 0.55273224 0.86202524] [0.00364749 0.05273224 0.63797476] [0.96834546 0.63469005 0.22361191] [0.03165454 0.13469005 0.27638809] [0.03165454 0.36530995 0.77638809] [0.96834546 0.86530995 0.72361191] [0.94843429 0.73376294 0.94105541] [0.05156571 0.23376294 0.55894459] [0.05156571 0.26623706 0.05894459] [0.94843429 0.76623706 0.44105541] [0.09163286 0.85524543 0.23985254] [0.90836714 0.35524543 0.26014746] [0.90836714 0.14475457 0.76014746] [0.09163286 0.64475457 0.73985254] [0.17292969 0.87873269 0.06611297] [0.82707031 0.37873269 0.43388703] [0.82707031 0.12126731 0.93388703] [0.17292969 0.62126731 0.56611297] [0.27846036 0.72864131 0.49469165] [0.72153964 0.22864131 0.00530835] [0.72153964 0.27135869 0.50530835] [0.27846036 0.77135869 0.99469165] [0.29146766 0.54024578 0.37493116] [0.70853234 0.04024578 0.12506884] [0.70853234 0.45975422 0.62506884] [0.29146766 0.95975422 0.87493116] [0.20165076 0.43177559 0.47313973] [0.79834924 0.93177559 0.02686027] [0.79834924 0.56822441 0.52686027] [0.20165076 0.06822441 0.97313973]] cellpar = Cell([[18.7002263750573, 2.444224374631097e-17, -1.0795402785892587], [3.959926624627539e-17, 13.462054622283686, 1.3226294372701492e-17], [-6.903528671306139, 5.316440399141272e-19, 8.1290496547522]]) forces = [[ 1.17458535e-09 -8.23659192e-10 -6.98725505e-11] [-1.17458535e-09 -8.23659192e-10 6.98725505e-11] [-1.17458535e-09 8.23659192e-10 6.98725505e-11] [ 1.17458535e-09 8.23659192e-10 -6.98725505e-11] [-1.04693537e-09 6.36978880e-10 -1.49436913e-09] [ 1.04693537e-09 6.36978880e-10 1.49436913e-09] [ 1.04693537e-09 -6.36978880e-10 1.49436913e-09] [-1.04693537e-09 -6.36978880e-10 -1.49436913e-09] [-2.46681650e-10 2.71151381e-11 3.88366703e-11] [ 2.46681650e-10 2.71151381e-11 -3.88366703e-11] [ 2.46681650e-10 -2.71151381e-11 -3.88366703e-11] [-2.46681650e-10 -2.71151381e-11 3.88366703e-11] [ 9.81431763e-11 -5.02473917e-10 1.63585326e-09] [-9.81431763e-11 -5.02473917e-10 -1.63585326e-09] [-9.81431763e-11 5.02473917e-10 -1.63585326e-09] [ 9.81431763e-11 5.02473917e-10 1.63585326e-09] [-4.84183333e-09 -8.63993432e-10 -4.70818220e-09] [ 4.84183333e-09 -8.63993432e-10 4.70818220e-09] [ 4.84183333e-09 8.63993432e-10 4.70818220e-09] [-4.84183333e-09 8.63993432e-10 -4.70818220e-09] [ 1.62847710e-10 -4.44812203e-10 7.04135284e-10] [-1.62847710e-10 -4.44812203e-10 -7.04135284e-10] [-1.62847710e-10 4.44812203e-10 -7.04135284e-10] [ 1.62847710e-10 4.44812203e-10 7.04135284e-10] [-8.98600832e-10 1.58353078e-10 -5.70935103e-10] [ 8.98600832e-10 1.58353078e-10 5.70935103e-10] [ 8.98600832e-10 -1.58353078e-10 5.70935103e-10] [-8.98600832e-10 -1.58353078e-10 -5.70935103e-10] [-1.94829775e-10 6.97578668e-10 -1.46044695e-10] [ 1.94829775e-10 6.97578668e-10 1.46044695e-10] [ 1.94829775e-10 -6.97578668e-10 1.46044695e-10] [-1.94829775e-10 -6.97578668e-10 -1.46044695e-10] [-2.49294488e-09 2.81430096e-09 -6.20775252e-09] [ 2.49294488e-09 2.81430096e-09 6.20775252e-09] [ 2.49294488e-09 -2.81430096e-09 6.20775252e-09] [-2.49294488e-09 -2.81430096e-09 -6.20775252e-09] [ 1.62556884e-10 -1.87243832e-11 -8.37785912e-10] [-1.62556884e-10 -1.87243832e-11 8.37785912e-10] [-1.62556884e-10 1.87243832e-11 8.37785912e-10] [ 1.62556884e-10 1.87243832e-11 -8.37785912e-10] [-3.64109744e-11 -1.52010994e-09 -1.71104918e-09] [ 3.64109744e-11 -1.52010994e-09 1.71104918e-09] [ 3.64109744e-11 1.52010994e-09 1.71104918e-09] [-3.64109744e-11 1.52010994e-09 -1.71104918e-09] [ 2.25464929e-09 -2.66116093e-09 3.64720262e-09] [-2.25464929e-09 -2.66116093e-09 -3.64720262e-09] [-2.25464929e-09 2.66116093e-09 -3.64720262e-09] [ 2.25464929e-09 2.66116093e-09 3.64720262e-09] [ 4.37907565e-10 1.17781889e-09 -5.45068341e-10] [-4.37907565e-10 1.17781889e-09 5.45068341e-10] [-4.37907565e-10 -1.17781889e-09 5.45068341e-10] [ 4.37907565e-10 -1.17781889e-09 -5.45068341e-10] [-5.32603039e-09 4.27273239e-09 -6.88687337e-09] [ 5.32603039e-09 4.27273239e-09 6.88687337e-09] [ 5.32603039e-09 -4.27273239e-09 6.88687337e-09] [-5.32603039e-09 -4.27273239e-09 -6.88687337e-09] [-2.41352313e-10 -2.00798882e-10 1.24303029e-09] [ 2.41352313e-10 -2.00798882e-10 -1.24303029e-09] [ 2.41352313e-10 2.00798882e-10 -1.24303029e-09] [-2.41352313e-10 2.00798882e-10 1.24303029e-09] [ 4.68857242e-09 -3.15332500e-09 5.35568324e-09] [-4.68857242e-09 -3.15332500e-09 -5.35568324e-09] [-4.68857242e-09 3.15332500e-09 -5.35568324e-09] [ 4.68857242e-09 3.15332500e-09 5.35568324e-09]] stress = [ 1.73633530e-11 4.67468750e-11 -9.20915658e-12 1.05057837e-26 -3.34960148e-11 5.03907248e-30] energy per atom = -2.1090237113049985 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0