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 09:38:31 -76.801598 4.120527 BFGS: 1 09:38:31 -88.213938 3.281736 BFGS: 2 09:38:31 -97.037776 2.551553 BFGS: 3 09:38:31 -103.553370 1.946137 BFGS: 4 09:38:31 -108.122000 1.445656 BFGS: 5 09:38:31 -111.162048 1.051197 BFGS: 6 09:38:31 -113.083433 0.795132 BFGS: 7 09:38:31 -114.275713 0.723254 BFGS: 8 09:38:31 -115.033621 0.741896 BFGS: 9 09:38:31 -115.575837 0.898128 BFGS: 10 09:38:31 -115.778543 0.961802 BFGS: 11 09:38:31 -116.370567 0.990671 BFGS: 12 09:38:31 -116.954831 1.011824 BFGS: 13 09:38:32 -117.592261 0.959796 BFGS: 14 09:38:32 -118.194662 0.910158 BFGS: 15 09:38:32 -118.760074 0.858610 BFGS: 16 09:38:32 -119.218573 0.802268 BFGS: 17 09:38:32 -119.601194 0.850238 BFGS: 18 09:38:32 -119.888436 0.979849 BFGS: 19 09:38:32 -120.208616 1.011999 BFGS: 20 09:38:32 -120.523756 0.983686 BFGS: 21 09:38:32 -120.809540 0.922878 BFGS: 22 09:38:32 -121.099767 0.892351 BFGS: 23 09:38:32 -121.385240 0.737030 BFGS: 24 09:38:32 -121.625650 0.647217 BFGS: 25 09:38:32 -121.912546 0.675647 BFGS: 26 09:38:33 -122.128341 0.650250 BFGS: 27 09:38:33 -122.454790 0.488018 BFGS: 28 09:38:33 -122.758746 0.505949 BFGS: 29 09:38:33 -122.990409 0.668139 BFGS: 30 09:38:33 -123.207035 0.665704 BFGS: 31 09:38:33 -123.347580 0.658395 BFGS: 32 09:38:33 -123.552514 0.667810 BFGS: 33 09:38:33 -123.802657 0.417978 BFGS: 34 09:38:33 -123.947539 0.501988 BFGS: 35 09:38:34 -124.075402 0.729800 BFGS: 36 09:38:34 -124.300291 0.879838 BFGS: 37 09:38:34 -124.501483 0.980469 BFGS: 38 09:38:34 -124.687298 0.967234 BFGS: 39 09:38:34 -124.869101 0.962221 BFGS: 40 09:38:35 -125.042177 0.942616 BFGS: 41 09:38:35 -125.226916 0.895342 BFGS: 42 09:38:35 -125.463436 0.766666 BFGS: 43 09:38:35 -125.653328 0.782465 BFGS: 44 09:38:35 -125.844288 0.758726 BFGS: 45 09:38:36 -126.034911 0.781567 BFGS: 46 09:38:36 -126.229930 0.799062 BFGS: 47 09:38:36 -126.431295 0.809763 BFGS: 48 09:38:36 -126.641788 0.809833 BFGS: 49 09:38:36 -126.779255 0.799925 BFGS: 50 09:38:36 -127.080466 0.726182 BFGS: 51 09:38:36 -127.375106 0.725332 BFGS: 52 09:38:36 -127.651369 0.710505 BFGS: 53 09:38:37 -127.915954 0.707312 BFGS: 54 09:38:37 -128.141625 0.722225 BFGS: 55 09:38:37 -128.347494 0.701694 BFGS: 56 09:38:37 -128.540645 0.659581 BFGS: 57 09:38:37 -128.707173 0.603259 BFGS: 58 09:38:37 -128.869529 0.632582 BFGS: 59 09:38:38 -129.124175 0.655158 BFGS: 60 09:38:38 -129.352694 0.673564 BFGS: 61 09:38:38 -129.550648 0.659417 BFGS: 62 09:38:38 -129.726663 0.637123 BFGS: 63 09:38:38 -129.877951 0.613874 BFGS: 64 09:38:38 -130.024512 0.590832 BFGS: 65 09:38:38 -130.147045 0.733157 BFGS: 66 09:38:38 -130.277526 0.771762 BFGS: 67 09:38:38 -130.434540 0.841679 BFGS: 68 09:38:38 -130.591487 0.643308 BFGS: 69 09:38:38 -130.770031 0.425538 BFGS: 70 09:38:38 -130.930344 0.410032 BFGS: 71 09:38:38 -131.125798 0.409038 BFGS: 72 09:38:38 -131.218219 0.469083 BFGS: 73 09:38:38 -131.265309 0.255209 BFGS: 74 09:38:39 -131.337248 0.279145 BFGS: 75 09:38:39 -131.427379 0.334632 BFGS: 76 09:38:39 -131.465043 0.254988 BFGS: 77 09:38:39 -131.560163 0.278394 BFGS: 78 09:38:39 -131.623855 0.288323 BFGS: 79 09:38:39 -131.682235 0.271113 BFGS: 80 09:38:39 -131.731431 0.235595 BFGS: 81 09:38:39 -131.757032 0.261767 BFGS: 82 09:38:39 -131.786627 0.262827 BFGS: 83 09:38:39 -131.835332 0.228128 BFGS: 84 09:38:39 -131.875712 0.202630 BFGS: 85 09:38:39 -131.911126 0.208478 BFGS: 86 09:38:39 -131.934644 0.270476 BFGS: 87 09:38:39 -131.957096 0.498664 BFGS: 88 09:38:39 -131.975525 0.246257 BFGS: 89 09:38:39 -132.007845 0.207329 BFGS: 90 09:38:40 -132.048711 0.189890 BFGS: 91 09:38:40 -132.069985 0.169694 BFGS: 92 09:38:40 -132.101739 0.190513 BFGS: 93 09:38:40 -132.120697 0.353759 BFGS: 94 09:38:40 -132.146160 0.396428 BFGS: 95 09:38:40 -132.164973 0.387085 BFGS: 96 09:38:40 -132.183225 0.253119 BFGS: 97 09:38:40 -132.204989 0.240155 BFGS: 98 09:38:40 -132.227679 0.161916 BFGS: 99 09:38:40 -132.249604 0.196012 BFGS: 100 09:38:40 -132.274480 0.194988 BFGS: 101 09:38:40 -132.298870 0.246662 BFGS: 102 09:38:40 -132.322412 0.281729 BFGS: 103 09:38:40 -132.345675 0.172783 BFGS: 104 09:38:41 -132.368253 0.178733 BFGS: 105 09:38:41 -132.391991 0.220851 BFGS: 106 09:38:41 -132.414317 0.243623 BFGS: 107 09:38:41 -132.438451 0.248670 BFGS: 108 09:38:41 -132.461560 0.231388 BFGS: 109 09:38:41 -132.487187 0.196659 BFGS: 110 09:38:41 -132.512528 0.205623 BFGS: 111 09:38:41 -132.540815 0.200038 BFGS: 112 09:38:41 -132.559912 0.284453 BFGS: 113 09:38:41 -132.580815 0.286187 BFGS: 114 09:38:41 -132.599720 0.279828 BFGS: 115 09:38:41 -132.630892 0.211330 BFGS: 116 09:38:42 -132.653965 0.171780 BFGS: 117 09:38:42 -132.689309 0.514027 BFGS: 118 09:38:42 -132.715342 0.214688 BFGS: 119 09:38:42 -132.740398 0.202262 BFGS: 120 09:38:42 -132.761801 0.185666 BFGS: 121 09:38:42 -132.782828 0.184547 BFGS: 122 09:38:42 -132.804606 0.193470 BFGS: 123 09:38:42 -132.827718 0.203828 BFGS: 124 09:38:43 -132.855909 0.211488 BFGS: 125 09:38:43 -132.883186 0.211862 BFGS: 126 09:38:43 -132.903477 0.209751 BFGS: 127 09:38:43 -132.921990 0.194268 BFGS: 128 09:38:43 -132.934766 0.262434 BFGS: 129 09:38:43 -132.936305 0.254731 BFGS: 130 09:38:43 -132.966027 0.193328 BFGS: 131 09:38:43 -132.979341 0.325421 BFGS: 132 09:38:43 -132.996263 0.310790 BFGS: 133 09:38:44 -133.007288 0.189111 BFGS: 134 09:38:44 -133.016594 0.307060 BFGS: 135 09:38:44 -133.031666 0.185073 BFGS: 136 09:38:44 -133.043340 0.277536 BFGS: 137 09:38:44 -133.053652 0.277000 BFGS: 138 09:38:44 -133.065654 0.160538 BFGS: 139 09:38:44 -133.076772 0.161764 BFGS: 140 09:38:44 -133.088431 0.205136 BFGS: 141 09:38:44 -133.100615 0.155078 BFGS: 142 09:38:45 -133.111609 0.157208 BFGS: 143 09:38:45 -133.123343 0.174677 BFGS: 144 09:38:45 -133.135409 0.214935 BFGS: 145 09:38:45 -133.148231 0.231366 BFGS: 146 09:38:45 -133.161773 0.241627 BFGS: 147 09:38:45 -133.174531 0.196513 BFGS: 148 09:38:46 -133.188048 0.219744 BFGS: 149 09:38:46 -133.202052 0.219889 BFGS: 150 09:38:46 -133.218488 0.240379 BFGS: 151 09:38:46 -133.235278 0.252323 BFGS: 152 09:38:46 -133.252172 0.264721 BFGS: 153 09:38:46 -133.270636 0.271380 BFGS: 154 09:38:47 -133.288656 0.280723 BFGS: 155 09:38:47 -133.308770 0.290975 BFGS: 156 09:38:47 -133.326767 0.296877 BFGS: 157 09:38:47 -133.345964 0.300143 BFGS: 158 09:38:47 -133.367230 0.305498 BFGS: 159 09:38:47 -133.385396 0.303219 BFGS: 160 09:38:47 -133.409879 0.303172 BFGS: 161 09:38:47 -133.431803 0.295328 BFGS: 162 09:38:48 -133.461538 0.287163 BFGS: 163 09:38:48 -133.487407 0.271684 BFGS: 164 09:38:48 -133.522617 0.251963 BFGS: 165 09:38:48 -133.549839 0.228974 BFGS: 166 09:38:48 -133.585746 0.196493 BFGS: 167 09:38:48 -133.613218 0.196965 BFGS: 168 09:38:48 -133.637598 0.330036 BFGS: 169 09:38:49 -133.675714 0.227243 BFGS: 170 09:38:49 -133.703148 0.267827 BFGS: 171 09:38:49 -133.744246 0.219073 BFGS: 172 09:38:49 -133.771411 0.243314 BFGS: 173 09:38:49 -133.798858 0.215748 BFGS: 174 09:38:49 -133.816868 0.234635 BFGS: 175 09:38:49 -133.831839 0.217539 BFGS: 176 09:38:49 -133.848039 0.214799 BFGS: 177 09:38:49 -133.864434 0.197211 BFGS: 178 09:38:50 -133.880450 0.201491 BFGS: 179 09:38:51 -133.894113 0.199499 BFGS: 180 09:38:51 -133.904970 0.176296 BFGS: 181 09:38:51 -133.919060 0.154962 BFGS: 182 09:38:52 -133.927786 0.254040 BFGS: 183 09:38:52 -133.937819 0.187855 BFGS: 184 09:38:52 -133.950947 0.228632 BFGS: 185 09:38:52 -133.958994 0.165524 BFGS: 186 09:38:53 -133.965230 0.480837 BFGS: 187 09:38:53 -133.958020 0.256647 BFGS: 188 09:38:53 -133.984238 0.347179 BFGS: 189 09:38:53 -133.988292 0.178649 BFGS: 190 09:38:53 -133.997070 0.203224 BFGS: 191 09:38:53 -134.008197 0.133188 BFGS: 192 09:38:54 -134.016890 0.152954 BFGS: 193 09:38:54 -134.022216 0.162687 BFGS: 194 09:38:54 -134.026953 0.408148 BFGS: 195 09:38:54 -134.032182 0.362901 BFGS: 196 09:38:54 -134.041145 0.131260 BFGS: 197 09:38:55 -134.052993 0.129360 BFGS: 198 09:38:55 -134.066554 0.127916 BFGS: 199 09:38:55 -134.079292 0.120118 BFGS: 200 09:38:56 -134.089260 0.123691 BFGS: 201 09:38:56 -134.098066 0.111638 BFGS: 202 09:38:56 -134.105765 0.125913 BFGS: 203 09:38:56 -134.113836 0.143890 BFGS: 204 09:38:56 -134.122242 0.154271 BFGS: 205 09:38:57 -134.131035 0.157213 BFGS: 206 09:38:57 -134.139859 0.154075 BFGS: 207 09:38:57 -134.148796 0.145144 BFGS: 208 09:38:58 -134.157884 0.130753 BFGS: 209 09:38:58 -134.166622 0.132102 BFGS: 210 09:38:59 -134.175135 0.139547 BFGS: 211 09:38:59 -134.183005 0.142265 BFGS: 212 09:38:59 -134.190595 0.147293 BFGS: 213 09:39:00 -134.198097 0.144726 BFGS: 214 09:39:00 -134.205255 0.153428 BFGS: 215 09:39:00 -134.212435 0.142763 BFGS: 216 09:39:00 -134.219015 0.156320 BFGS: 217 09:39:00 -134.225598 0.139180 BFGS: 218 09:39:01 -134.233096 0.155478 BFGS: 219 09:39:01 -134.240727 0.149301 BFGS: 220 09:39:01 -134.248328 0.137722 BFGS: 221 09:39:01 -134.256612 0.153000 BFGS: 222 09:39:01 -134.265996 0.176653 BFGS: 223 09:39:01 -134.274737 0.161261 BFGS: 224 09:39:01 -134.284158 0.145334 BFGS: 225 09:39:01 -134.292505 0.180675 BFGS: 226 09:39:01 -134.303674 0.141735 BFGS: 227 09:39:01 -134.312671 0.134262 BFGS: 228 09:39:02 -134.322968 0.129105 BFGS: 229 09:39:02 -134.332498 0.139610 BFGS: 230 09:39:02 -134.343220 0.120786 BFGS: 231 09:39:02 -134.349759 0.169667 BFGS: 232 09:39:02 -134.359973 0.180167 BFGS: 233 09:39:02 -134.364863 0.171253 BFGS: 234 09:39:02 -134.373584 0.177901 BFGS: 235 09:39:02 -134.386664 0.220354 BFGS: 236 09:39:02 -134.395506 0.341596 BFGS: 237 09:39:03 -134.405423 0.169882 BFGS: 238 09:39:03 -134.411441 0.179974 BFGS: 239 09:39:04 -134.416433 0.155370 BFGS: 240 09:39:04 -134.420324 0.117993 BFGS: 241 09:39:04 -134.423771 0.094846 BFGS: 242 09:39:04 -134.427201 0.096845 BFGS: 243 09:39:04 -134.431611 0.138365 BFGS: 244 09:39:04 -134.435434 0.103021 BFGS: 245 09:39:04 -134.441797 0.229689 BFGS: 246 09:39:05 -134.446283 0.118622 BFGS: 247 09:39:05 -134.452344 0.118206 BFGS: 248 09:39:05 -134.456046 0.102948 BFGS: 249 09:39:05 -134.460620 0.096430 BFGS: 250 09:39:05 -134.463537 0.110756 BFGS: 251 09:39:05 -134.466955 0.123906 BFGS: 252 09:39:05 -134.469338 0.086539 BFGS: 253 09:39:05 -134.471167 0.132941 BFGS: 254 09:39:05 -134.474202 0.131306 BFGS: 255 09:39:05 -134.478490 0.129471 BFGS: 256 09:39:05 -134.484252 0.119454 BFGS: 257 09:39:05 -134.487191 0.141155 BFGS: 258 09:39:06 -134.490322 0.206665 BFGS: 259 09:39:06 -134.493351 0.103362 BFGS: 260 09:39:06 -134.495334 0.200175 BFGS: 261 09:39:06 -134.499318 0.192665 BFGS: 262 09:39:06 -134.503523 0.179691 BFGS: 263 09:39:06 -134.508020 0.158722 BFGS: 264 09:39:06 -134.513555 0.108568 BFGS: 265 09:39:06 -134.516634 0.357063 BFGS: 266 09:39:07 -134.522898 0.182745 BFGS: 267 09:39:07 -134.527769 0.219339 BFGS: 268 09:39:08 -134.533840 0.293629 BFGS: 269 09:39:08 -134.540266 0.314665 BFGS: 270 09:39:08 -134.545967 0.254932 BFGS: 271 09:39:09 -134.551330 0.218340 BFGS: 272 09:39:09 -134.555633 0.134501 BFGS: 273 09:39:09 -134.560023 0.100715 BFGS: 274 09:39:10 -134.564084 0.098936 BFGS: 275 09:39:10 -134.568690 0.085702 BFGS: 276 09:39:10 -134.573267 0.090475 BFGS: 277 09:39:10 -134.578259 0.095285 BFGS: 278 09:39:11 -134.583470 0.094318 BFGS: 279 09:39:11 -134.588566 0.090270 BFGS: 280 09:39:11 -134.594277 0.102424 BFGS: 281 09:39:11 -134.599065 0.102246 BFGS: 282 09:39:11 -134.603137 0.109639 BFGS: 283 09:39:11 -134.607861 0.147696 BFGS: 284 09:39:12 -134.611186 0.115141 BFGS: 285 09:39:12 -134.616124 0.182737 BFGS: 286 09:39:12 -134.621748 0.104389 BFGS: 287 09:39:12 -134.626621 0.198994 BFGS: 288 09:39:12 -134.630019 0.251839 BFGS: 289 09:39:12 -134.636071 0.283168 BFGS: 290 09:39:12 -134.641610 0.188010 BFGS: 291 09:39:12 -134.644753 0.170184 BFGS: 292 09:39:12 -134.647308 0.139224 BFGS: 293 09:39:12 -134.649579 0.133860 BFGS: 294 09:39:12 -134.651717 0.114964 BFGS: 295 09:39:12 -134.653854 0.112745 BFGS: 296 09:39:13 -134.656019 0.094932 BFGS: 297 09:39:13 -134.658051 0.095512 BFGS: 298 09:39:13 -134.660135 0.096107 BFGS: 299 09:39:13 -134.662225 0.096157 BFGS: 300 09:39:13 -134.664394 0.096549 BFGS: 301 09:39:13 -134.666660 0.096327 BFGS: 302 09:39:13 -134.668668 0.096251 BFGS: 303 09:39:14 -134.670801 0.099651 BFGS: 304 09:39:14 -134.672858 0.103905 BFGS: 305 09:39:15 -134.675461 0.180231 BFGS: 306 09:39:15 -134.677526 0.104796 BFGS: 307 09:39:15 -134.680802 0.261972 BFGS: 308 09:39:16 -134.683746 0.099997 BFGS: 309 09:39:16 -134.689199 0.127336 BFGS: 310 09:39:16 -134.692486 0.134882 BFGS: 311 09:39:17 -134.694833 0.140999 BFGS: 312 09:39:17 -134.697671 0.119433 BFGS: 313 09:39:17 -134.699644 0.108135 BFGS: 314 09:39:18 -134.701439 0.105815 BFGS: 315 09:39:18 -134.703223 0.105465 BFGS: 316 09:39:18 -134.705052 0.105975 BFGS: 317 09:39:18 -134.707060 0.109653 BFGS: 318 09:39:19 -134.709319 0.111020 BFGS: 319 09:39:19 -134.712554 0.157522 BFGS: 320 09:39:19 -134.715734 0.151379 BFGS: 321 09:39:20 -134.720595 0.115656 BFGS: 322 09:39:21 -134.726648 0.130107 BFGS: 323 09:39:21 -134.732388 0.122476 BFGS: 324 09:39:21 -134.739778 0.140301 BFGS: 325 09:39:21 -134.744105 0.137187 BFGS: 326 09:39:22 -134.750918 0.167998 BFGS: 327 09:39:22 -134.755203 0.118101 BFGS: 328 09:39:22 -134.761041 0.229533 BFGS: 329 09:39:22 -134.768530 0.148419 BFGS: 330 09:39:23 -134.775547 0.146218 BFGS: 331 09:39:23 -134.783019 0.141029 BFGS: 332 09:39:23 -134.789200 0.139784 BFGS: 333 09:39:23 -134.795283 0.144069 BFGS: 334 09:39:24 -134.801026 0.161311 BFGS: 335 09:39:24 -134.806535 0.154065 BFGS: 336 09:39:24 -134.812016 0.117193 BFGS: 337 09:39:25 -134.818057 0.149317 BFGS: 338 09:39:25 -134.822314 0.153265 BFGS: 339 09:39:26 -134.826936 0.194566 BFGS: 340 09:39:26 -134.830660 0.093513 BFGS: 341 09:39:27 -134.835337 0.109494 BFGS: 342 09:39:27 -134.839788 0.110059 BFGS: 343 09:39:27 -134.842641 0.111862 BFGS: 344 09:39:28 -134.846669 0.109389 BFGS: 345 09:39:28 -134.850703 0.096607 BFGS: 346 09:39:28 -134.853716 0.081842 BFGS: 347 09:39:28 -134.856896 0.068428 BFGS: 348 09:39:29 -134.860538 0.066578 BFGS: 349 09:39:29 -134.865462 0.066211 BFGS: 350 09:39:30 -134.868397 0.095701 BFGS: 351 09:39:31 -134.873070 0.091522 BFGS: 352 09:39:31 -134.876636 0.103938 BFGS: 353 09:39:31 -134.881515 0.116004 BFGS: 354 09:39:31 -134.886254 0.129233 BFGS: 355 09:39:31 -134.892567 0.133900 BFGS: 356 09:39:32 -134.897264 0.139087 BFGS: 357 09:39:32 -134.902139 0.162636 BFGS: 358 09:39:32 -134.905501 0.140979 BFGS: 359 09:39:32 -134.909104 0.129296 BFGS: 360 09:39:33 -134.912618 0.119092 BFGS: 361 09:39:33 -134.915230 0.107652 BFGS: 362 09:39:33 -134.918777 0.098676 BFGS: 363 09:39:33 -134.921823 0.091455 BFGS: 364 09:39:34 -134.925057 0.090882 BFGS: 365 09:39:34 -134.928650 0.174320 BFGS: 366 09:39:34 -134.921398 0.256024 BFGS: 367 09:39:34 -134.929756 0.257265 BFGS: 368 09:39:34 -134.930219 0.136212 BFGS: 369 09:39:35 -134.933985 0.087807 BFGS: 370 09:39:35 -134.930251 0.251769 BFGS: 371 09:39:35 -134.934653 0.296988 BFGS: 372 09:39:36 -134.930131 0.098796 BFGS: 373 09:39:36 -134.936436 0.076640 BFGS: 374 09:39:36 -134.938755 0.220924 BFGS: 375 09:39:36 -134.939892 0.081987 BFGS: 376 09:39:37 -134.943617 0.091743 BFGS: 377 09:39:37 -134.946238 0.086636 BFGS: 378 09:39:37 -134.947628 0.085819 BFGS: 379 09:39:37 -134.948861 0.079138 BFGS: 380 09:39:37 -134.950457 0.109332 BFGS: 381 09:39:38 -134.951477 0.125040 BFGS: 382 09:39:38 -134.952517 0.103496 BFGS: 383 09:39:38 -134.953507 0.061530 BFGS: 384 09:39:38 -134.954503 0.107931 BFGS: 385 09:39:38 -134.955243 0.156742 BFGS: 386 09:39:39 -134.955980 0.141523 BFGS: 387 09:39:39 -134.956504 0.111564 BFGS: 388 09:39:39 -134.957272 0.050197 BFGS: 389 09:39:39 -134.958104 0.042730 BFGS: 390 09:39:39 -134.958914 0.052178 BFGS: 391 09:39:40 -134.959440 0.059954 BFGS: 392 09:39:40 -134.959743 0.052442 BFGS: 393 09:39:40 -134.959994 0.040106 BFGS: 394 09:39:41 -134.960370 0.035500 BFGS: 395 09:39:41 -134.960883 0.029151 BFGS: 396 09:39:41 -134.961522 0.021576 BFGS: 397 09:39:42 -134.962083 0.025449 BFGS: 398 09:39:42 -134.962448 0.035300 BFGS: 399 09:39:43 -134.962663 0.028402 BFGS: 400 09:39:43 -134.962893 0.023289 BFGS: 401 09:39:43 -134.963108 0.024844 BFGS: 402 09:39:44 -134.963385 0.060310 BFGS: 403 09:39:44 -134.963697 0.085335 BFGS: 404 09:39:44 -134.963982 0.082233 BFGS: 405 09:39:45 -134.964175 0.060251 BFGS: 406 09:39:45 -134.964314 0.032517 BFGS: 407 09:39:45 -134.964461 0.013601 BFGS: 408 09:39:45 -134.964652 0.016325 BFGS: 409 09:39:45 -134.964849 0.020156 BFGS: 410 09:39:46 -134.964985 0.024028 BFGS: 411 09:39:46 -134.965066 0.026401 BFGS: 412 09:39:47 -134.965148 0.027945 BFGS: 413 09:39:47 -134.965291 0.029215 BFGS: 414 09:39:48 -134.965564 0.029993 BFGS: 415 09:39:48 -134.965883 0.030939 BFGS: 416 09:39:49 -134.966315 0.041388 BFGS: 417 09:39:49 -134.966535 0.062169 BFGS: 418 09:39:49 -134.966728 0.070483 BFGS: 419 09:39:50 -134.967079 0.068935 BFGS: 420 09:39:50 -134.967467 0.060151 BFGS: 421 09:39:51 -134.967087 0.301900 BFGS: 422 09:39:52 -134.968379 0.034124 BFGS: 423 09:39:52 -134.968720 0.047174 BFGS: 424 09:39:53 -134.969228 0.035177 BFGS: 425 09:39:53 -134.969356 0.034894 BFGS: 426 09:39:54 -134.969564 0.057757 BFGS: 427 09:39:54 -134.969781 0.048654 BFGS: 428 09:39:55 -134.970531 0.042387 BFGS: 429 09:39:55 -134.971036 0.028768 BFGS: 430 09:39:56 -134.971514 0.152130 BFGS: 431 09:39:56 -134.972203 0.053647 BFGS: 432 09:39:57 -134.972480 0.036059 BFGS: 433 09:39:57 -134.972645 0.034490 BFGS: 434 09:39:57 -134.972886 0.036639 BFGS: 435 09:39:58 -134.973315 0.042806 BFGS: 436 09:39:58 -134.973775 0.112311 BFGS: 437 09:39:58 -134.974020 0.174178 BFGS: 438 09:39:59 -134.974674 0.065205 BFGS: 439 09:39:59 -134.975192 0.078913 BFGS: 440 09:39:59 -134.975349 0.042183 BFGS: 441 09:40:00 -134.975442 0.017655 BFGS: 442 09:40:00 -134.975517 0.025395 BFGS: 443 09:40:01 -134.975637 0.042894 BFGS: 444 09:40:01 -134.975828 0.048874 BFGS: 445 09:40:01 -134.976108 0.099582 BFGS: 446 09:40:02 -134.976397 0.098940 BFGS: 447 09:40:02 -134.976625 0.097993 BFGS: 448 09:40:03 -134.976736 0.038755 BFGS: 449 09:40:03 -134.976781 0.018184 BFGS: 450 09:40:03 -134.976807 0.015141 BFGS: 451 09:40:04 -134.976835 0.013814 BFGS: 452 09:40:04 -134.976879 0.021737 BFGS: 453 09:40:05 -134.976961 0.025067 BFGS: 454 09:40:05 -134.977096 0.025041 BFGS: 455 09:40:06 -134.977256 0.018833 BFGS: 456 09:40:06 -134.977362 0.010365 BFGS: 457 09:40:07 -134.977398 0.005421 BFGS: 458 09:40:07 -134.977406 0.005042 BFGS: 459 09:40:08 -134.977409 0.005389 BFGS: 460 09:40:08 -134.977416 0.006895 BFGS: 461 09:40:08 -134.977426 0.004863 BFGS: 462 09:40:09 -134.977476 0.005414 BFGS: 463 09:40:09 -134.977492 0.006049 BFGS: 464 09:40:10 -134.977502 0.002973 BFGS: 465 09:40:11 -134.977504 0.002737 BFGS: 466 09:40:11 -134.977505 0.002332 BFGS: 467 09:40:11 -134.977506 0.001965 BFGS: 468 09:40:12 -134.977507 0.001684 BFGS: 469 09:40:12 -134.977507 0.001574 BFGS: 470 09:40:13 -134.977508 0.001580 BFGS: 471 09:40:13 -134.977509 0.001663 BFGS: 472 09:40:13 -134.977510 0.001793 BFGS: 473 09:40:14 -134.977511 0.002018 BFGS: 474 09:40:14 -134.977514 0.002189 BFGS: 475 09:40:14 -134.977515 0.001849 BFGS: 476 09:40:14 -134.977516 0.001176 BFGS: 477 09:40:15 -134.977516 0.000776 BFGS: 478 09:40:15 -134.977516 0.000748 BFGS: 479 09:40:15 -134.977516 0.000768 BFGS: 480 09:40:16 -134.977516 0.000801 BFGS: 481 09:40:16 -134.977517 0.001054 BFGS: 482 09:40:17 -134.977517 0.001181 BFGS: 483 09:40:17 -134.977517 0.000811 BFGS: 484 09:40:17 -134.977517 0.000488 BFGS: 485 09:40:18 -134.977517 0.000439 BFGS: 486 09:40:19 -134.977517 0.000414 BFGS: 487 09:40:19 -134.977517 0.000372 BFGS: 488 09:40:20 -134.977517 0.000452 BFGS: 489 09:40:20 -134.977517 0.000548 BFGS: 490 09:40:21 -134.977517 0.000433 BFGS: 491 09:40:21 -134.977517 0.000306 BFGS: 492 09:40:22 -134.977517 0.000288 BFGS: 493 09:40:22 -134.977517 0.000302 BFGS: 494 09:40:23 -134.977517 0.000333 BFGS: 495 09:40:23 -134.977517 0.000382 BFGS: 496 09:40:23 -134.977517 0.000457 BFGS: 497 09:40:24 -134.977517 0.000493 BFGS: 498 09:40:24 -134.977517 0.000266 BFGS: 499 09:40:24 -134.977517 0.000166 BFGS: 500 09:40:24 -134.977517 0.000163 BFGS: 501 09:40:25 -134.977517 0.000166 BFGS: 502 09:40:25 -134.977517 0.000313 BFGS: 503 09:40:25 -134.977517 0.000511 BFGS: 504 09:40:25 -134.977517 0.000702 BFGS: 505 09:40:26 -134.977518 0.000693 BFGS: 506 09:40:26 -134.977518 0.000389 BFGS: 507 09:40:26 -134.977518 0.000096 BFGS: 508 09:40:26 -134.977518 0.000008 BFGS: 509 09:40:26 -134.977518 0.000002 BFGS: 510 09:40:27 -134.977518 0.000002 BFGS: 511 09:40:27 -134.977518 0.000002 BFGS: 512 09:40:27 -134.977518 0.000002 BFGS: 513 09:40:27 -134.977518 0.000003 BFGS: 514 09:40:27 -134.977518 0.000004 BFGS: 515 09:40:28 -134.977518 0.000004 BFGS: 516 09:40:28 -134.977518 0.000002 BFGS: 517 09:40:28 -134.977518 0.000001 BFGS: 518 09:40:28 -134.977518 0.000001 BFGS: 519 09:40:29 -134.977518 0.000001 BFGS: 520 09:40:29 -134.977518 0.000001 BFGS: 521 09:40:29 -134.977518 0.000001 BFGS: 522 09:40:29 -134.977518 0.000001 BFGS: 523 09:40:29 -134.977518 0.000001 BFGS: 524 09:40:30 -134.977518 0.000001 BFGS: 525 09:40:30 -134.977518 0.000000 BFGS: 526 09:40:30 -134.977518 0.000000 BFGS: 527 09:40:30 -134.977518 0.000000 Minimization converged after 527 steps. Maximum force component: 6.88157012698384e-09 eV/Angstrom Maximum stress component: 6.848828053745485e-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([[18.653574734495276, -4.198983702616607e-17, -1.7052927548233907], [-3.629048940460519e-17, 13.46205462484866, -8.346003599565168e-18], [-6.6273751035171635, 9.297209018370352e-18, 8.355719933713699]]) forces = [[-5.04376746e-10 3.53409977e-10 3.11557535e-09] [ 5.04376746e-10 3.53409977e-10 -3.11557535e-09] [ 5.04376746e-10 -3.53409977e-10 -3.11557535e-09] [-5.04376746e-10 -3.53409977e-10 3.11557535e-09] [ 1.79362744e-11 -1.08328752e-09 -2.53534519e-09] [-1.79362744e-11 -1.08328752e-09 2.53534519e-09] [-1.79362744e-11 1.08328752e-09 2.53534519e-09] [ 1.79362744e-11 1.08328752e-09 -2.53534519e-09] [-1.03899693e-09 1.00607107e-09 -4.47066470e-10] [ 1.03899693e-09 1.00607107e-09 4.47066470e-10] [ 1.03899693e-09 -1.00607107e-09 4.47066470e-10] [-1.03899693e-09 -1.00607107e-09 -4.47066470e-10] [ 7.66097421e-10 -1.10780601e-09 1.51596608e-09] [-7.66097421e-10 -1.10780601e-09 -1.51596608e-09] [-7.66097421e-10 1.10780601e-09 -1.51596608e-09] [ 7.66097421e-10 1.10780601e-09 1.51596608e-09] [-1.52425881e-09 1.01930585e-09 -2.39555077e-09] [ 1.52425881e-09 1.01930585e-09 2.39555077e-09] [ 1.52425881e-09 -1.01930585e-09 2.39555077e-09] [-1.52425881e-09 -1.01930585e-09 -2.39555077e-09] [ 1.20092928e-11 -6.54865041e-10 2.69708342e-10] [-1.20092928e-11 -6.54865041e-10 -2.69708342e-10] [-1.20092928e-11 6.54865041e-10 -2.69708342e-10] [ 1.20092928e-11 6.54865041e-10 2.69708342e-10] [ 1.10540316e-10 -9.36382899e-10 3.49019440e-10] [-1.10540316e-10 -9.36382899e-10 -3.49019440e-10] [-1.10540316e-10 9.36382899e-10 -3.49019440e-10] [ 1.10540316e-10 9.36382899e-10 3.49019440e-10] [ 3.26713024e-09 8.74661781e-10 5.95251280e-10] [-3.26713024e-09 8.74661781e-10 -5.95251280e-10] [-3.26713024e-09 -8.74661781e-10 -5.95251280e-10] [ 3.26713024e-09 -8.74661781e-10 5.95251280e-10] [ 7.38789324e-10 -1.67912853e-09 6.88157013e-09] [-7.38789324e-10 -1.67912853e-09 -6.88157013e-09] [-7.38789324e-10 1.67912853e-09 -6.88157013e-09] [ 7.38789324e-10 1.67912853e-09 6.88157013e-09] [ 1.06599408e-09 9.92373378e-10 -1.08562827e-10] [-1.06599408e-09 9.92373378e-10 1.08562827e-10] [-1.06599408e-09 -9.92373378e-10 1.08562827e-10] [ 1.06599408e-09 -9.92373378e-10 -1.08562827e-10] [-1.31408825e-09 -8.92093385e-10 2.37564231e-09] [ 1.31408825e-09 -8.92093385e-10 -2.37564231e-09] [ 1.31408825e-09 8.92093385e-10 -2.37564231e-09] [-1.31408825e-09 8.92093385e-10 2.37564231e-09] [ 1.54269970e-09 -7.62860886e-10 -1.07967787e-09] [-1.54269970e-09 -7.62860886e-10 1.07967787e-09] [-1.54269970e-09 7.62860886e-10 1.07967787e-09] [ 1.54269970e-09 7.62860886e-10 -1.07967787e-09] [-3.44062779e-09 -5.67268395e-09 1.09478792e-09] [ 3.44062779e-09 -5.67268395e-09 -1.09478792e-09] [ 3.44062779e-09 5.67268395e-09 -1.09478792e-09] [-3.44062779e-09 5.67268395e-09 1.09478792e-09] [-1.01057104e-09 -1.44849737e-09 -5.99798727e-10] [ 1.01057104e-09 -1.44849737e-09 5.99798727e-10] [ 1.01057104e-09 1.44849737e-09 5.99798727e-10] [-1.01057104e-09 1.44849737e-09 -5.99798727e-10] [ 5.82266252e-10 2.53797463e-09 1.20844003e-09] [-5.82266252e-10 2.53797463e-09 -1.20844003e-09] [-5.82266252e-10 -2.53797463e-09 -1.20844003e-09] [ 5.82266252e-10 -2.53797463e-09 1.20844003e-09] [ 2.14936221e-09 2.69734130e-09 -6.42494524e-09] [-2.14936221e-09 2.69734130e-09 6.42494524e-09] [-2.14936221e-09 -2.69734130e-09 6.42494524e-09] [ 2.14936221e-09 -2.69734130e-09 -6.42494524e-09]] stress = [6.84882805e-11 6.03956927e-11 3.59393267e-11 1.07326892e-29 2.27424259e-11 9.17653642e-29] energy per atom = -2.109023711304996 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0