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 16:26:06 -76.801598 4.1205 BFGS: 1 16:26:06 -88.213938 3.2817 BFGS: 2 16:26:07 -97.037776 2.5516 BFGS: 3 16:26:07 -103.553370 1.9461 BFGS: 4 16:26:07 -108.122000 1.4457 BFGS: 5 16:26:07 -111.162048 1.0512 BFGS: 6 16:26:08 -113.083433 0.7951 BFGS: 7 16:26:08 -114.275713 0.7233 BFGS: 8 16:26:08 -115.033621 0.7419 BFGS: 9 16:26:08 -115.575837 0.8981 BFGS: 10 16:26:08 -115.778543 0.9618 BFGS: 11 16:26:08 -116.370567 0.9907 BFGS: 12 16:26:08 -116.954831 1.0118 BFGS: 13 16:26:09 -117.592261 0.9598 BFGS: 14 16:26:09 -118.194662 0.9102 BFGS: 15 16:26:09 -118.760074 0.8586 BFGS: 16 16:26:09 -119.218573 0.8023 BFGS: 17 16:26:09 -119.601194 0.8502 BFGS: 18 16:26:09 -119.888436 0.9798 BFGS: 19 16:26:09 -120.208616 1.0120 BFGS: 20 16:26:09 -120.523756 0.9837 BFGS: 21 16:26:10 -120.809540 0.9229 BFGS: 22 16:26:10 -121.099767 0.8924 BFGS: 23 16:26:10 -121.385240 0.7370 BFGS: 24 16:26:10 -121.625650 0.6472 BFGS: 25 16:26:10 -121.912546 0.6756 BFGS: 26 16:26:11 -122.128341 0.6502 BFGS: 27 16:26:11 -122.454790 0.4880 BFGS: 28 16:26:11 -122.758746 0.5059 BFGS: 29 16:26:11 -122.990409 0.6681 BFGS: 30 16:26:11 -123.207035 0.6657 BFGS: 31 16:26:11 -123.347580 0.6584 BFGS: 32 16:26:11 -123.552514 0.6678 BFGS: 33 16:26:12 -123.802657 0.4180 BFGS: 34 16:26:12 -123.947539 0.5020 BFGS: 35 16:26:12 -124.075402 0.7298 BFGS: 36 16:26:12 -124.300291 0.8798 BFGS: 37 16:26:12 -124.501483 0.9805 BFGS: 38 16:26:12 -124.687298 0.9672 BFGS: 39 16:26:13 -124.869101 0.9622 BFGS: 40 16:26:13 -125.042177 0.9426 BFGS: 41 16:26:13 -125.226916 0.8953 BFGS: 42 16:26:13 -125.463436 0.7667 BFGS: 43 16:26:13 -125.653328 0.7825 BFGS: 44 16:26:13 -125.844288 0.7587 BFGS: 45 16:26:13 -126.034911 0.7816 BFGS: 46 16:26:13 -126.229930 0.7991 BFGS: 47 16:26:14 -126.431295 0.8098 BFGS: 48 16:26:14 -126.641788 0.8098 BFGS: 49 16:26:14 -126.779255 0.7999 BFGS: 50 16:26:14 -127.080466 0.7262 BFGS: 51 16:26:14 -127.375106 0.7253 BFGS: 52 16:26:14 -127.651369 0.7105 BFGS: 53 16:26:14 -127.915954 0.7073 BFGS: 54 16:26:14 -128.141625 0.7222 BFGS: 55 16:26:15 -128.347494 0.7017 BFGS: 56 16:26:15 -128.540645 0.6596 BFGS: 57 16:26:15 -128.707173 0.6033 BFGS: 58 16:26:15 -128.869529 0.6326 BFGS: 59 16:26:15 -129.124175 0.6552 BFGS: 60 16:26:15 -129.352694 0.6736 BFGS: 61 16:26:15 -129.550648 0.6594 BFGS: 62 16:26:15 -129.726663 0.6371 BFGS: 63 16:26:15 -129.877951 0.6139 BFGS: 64 16:26:16 -130.024512 0.5908 BFGS: 65 16:26:16 -130.147045 0.7332 BFGS: 66 16:26:16 -130.277526 0.7718 BFGS: 67 16:26:16 -130.434540 0.8417 BFGS: 68 16:26:16 -130.591487 0.6433 BFGS: 69 16:26:16 -130.770031 0.4255 BFGS: 70 16:26:16 -130.930344 0.4100 BFGS: 71 16:26:16 -131.125798 0.4090 BFGS: 72 16:26:16 -131.218219 0.4691 BFGS: 73 16:26:16 -131.265309 0.2552 BFGS: 74 16:26:17 -131.337248 0.2791 BFGS: 75 16:26:17 -131.427379 0.3346 BFGS: 76 16:26:17 -131.465043 0.2550 BFGS: 77 16:26:17 -131.560163 0.2784 BFGS: 78 16:26:17 -131.623855 0.2883 BFGS: 79 16:26:17 -131.682235 0.2711 BFGS: 80 16:26:17 -131.731431 0.2356 BFGS: 81 16:26:17 -131.757032 0.2618 BFGS: 82 16:26:17 -131.786627 0.2628 BFGS: 83 16:26:17 -131.835332 0.2281 BFGS: 84 16:26:18 -131.875712 0.2026 BFGS: 85 16:26:18 -131.911126 0.2085 BFGS: 86 16:26:18 -131.934644 0.2705 BFGS: 87 16:26:18 -131.957096 0.4987 BFGS: 88 16:26:18 -131.975525 0.2463 BFGS: 89 16:26:18 -132.007845 0.2073 BFGS: 90 16:26:18 -132.048711 0.1899 BFGS: 91 16:26:18 -132.069985 0.1697 BFGS: 92 16:26:18 -132.101739 0.1905 BFGS: 93 16:26:18 -132.120697 0.3538 BFGS: 94 16:26:19 -132.146160 0.3964 BFGS: 95 16:26:19 -132.164973 0.3871 BFGS: 96 16:26:19 -132.183225 0.2531 BFGS: 97 16:26:19 -132.204989 0.2402 BFGS: 98 16:26:19 -132.227679 0.1619 BFGS: 99 16:26:19 -132.249604 0.1960 BFGS: 100 16:26:19 -132.274480 0.1950 BFGS: 101 16:26:19 -132.298870 0.2467 BFGS: 102 16:26:20 -132.322412 0.2817 BFGS: 103 16:26:20 -132.345675 0.1728 BFGS: 104 16:26:20 -132.368253 0.1787 BFGS: 105 16:26:20 -132.391991 0.2209 BFGS: 106 16:26:20 -132.414317 0.2436 BFGS: 107 16:26:20 -132.438451 0.2487 BFGS: 108 16:26:20 -132.461560 0.2314 BFGS: 109 16:26:20 -132.487187 0.1967 BFGS: 110 16:26:20 -132.512528 0.2056 BFGS: 111 16:26:21 -132.540815 0.2000 BFGS: 112 16:26:21 -132.559912 0.2845 BFGS: 113 16:26:21 -132.580815 0.2862 BFGS: 114 16:26:21 -132.599720 0.2798 BFGS: 115 16:26:21 -132.630892 0.2113 BFGS: 116 16:26:21 -132.653965 0.1718 BFGS: 117 16:26:21 -132.689309 0.5140 BFGS: 118 16:26:21 -132.715342 0.2147 BFGS: 119 16:26:21 -132.740398 0.2023 BFGS: 120 16:26:22 -132.761801 0.1857 BFGS: 121 16:26:22 -132.782828 0.1845 BFGS: 122 16:26:22 -132.804606 0.1935 BFGS: 123 16:26:22 -132.827718 0.2038 BFGS: 124 16:26:22 -132.855909 0.2115 BFGS: 125 16:26:22 -132.883186 0.2119 BFGS: 126 16:26:22 -132.903477 0.2098 BFGS: 127 16:26:22 -132.921990 0.1943 BFGS: 128 16:26:22 -132.934766 0.2624 BFGS: 129 16:26:23 -132.936305 0.2547 BFGS: 130 16:26:23 -132.966027 0.1933 BFGS: 131 16:26:23 -132.979341 0.3254 BFGS: 132 16:26:23 -132.996263 0.3108 BFGS: 133 16:26:23 -133.007288 0.1891 BFGS: 134 16:26:23 -133.016594 0.3071 BFGS: 135 16:26:24 -133.031666 0.1851 BFGS: 136 16:26:24 -133.043340 0.2775 BFGS: 137 16:26:24 -133.053652 0.2770 BFGS: 138 16:26:24 -133.065654 0.1605 BFGS: 139 16:26:24 -133.076772 0.1618 BFGS: 140 16:26:24 -133.088431 0.2051 BFGS: 141 16:26:25 -133.100615 0.1551 BFGS: 142 16:26:25 -133.111609 0.1572 BFGS: 143 16:26:25 -133.123343 0.1747 BFGS: 144 16:26:25 -133.135409 0.2149 BFGS: 145 16:26:25 -133.148231 0.2314 BFGS: 146 16:26:25 -133.161773 0.2416 BFGS: 147 16:26:26 -133.174531 0.1965 BFGS: 148 16:26:26 -133.188048 0.2197 BFGS: 149 16:26:26 -133.202052 0.2199 BFGS: 150 16:26:26 -133.218488 0.2404 BFGS: 151 16:26:27 -133.235278 0.2523 BFGS: 152 16:26:27 -133.252172 0.2647 BFGS: 153 16:26:27 -133.270636 0.2714 BFGS: 154 16:26:27 -133.288656 0.2807 BFGS: 155 16:26:27 -133.308770 0.2910 BFGS: 156 16:26:27 -133.326767 0.2969 BFGS: 157 16:26:28 -133.345964 0.3001 BFGS: 158 16:26:28 -133.367230 0.3055 BFGS: 159 16:26:28 -133.385396 0.3032 BFGS: 160 16:26:28 -133.409879 0.3032 BFGS: 161 16:26:28 -133.431803 0.2953 BFGS: 162 16:26:28 -133.461538 0.2872 BFGS: 163 16:26:28 -133.487407 0.2717 BFGS: 164 16:26:29 -133.522617 0.2520 BFGS: 165 16:26:29 -133.549839 0.2290 BFGS: 166 16:26:29 -133.585746 0.1965 BFGS: 167 16:26:29 -133.613218 0.1970 BFGS: 168 16:26:29 -133.637598 0.3300 BFGS: 169 16:26:29 -133.675714 0.2272 BFGS: 170 16:26:29 -133.703148 0.2678 BFGS: 171 16:26:29 -133.744246 0.2191 BFGS: 172 16:26:30 -133.771411 0.2433 BFGS: 173 16:26:30 -133.798858 0.2157 BFGS: 174 16:26:30 -133.816868 0.2346 BFGS: 175 16:26:30 -133.831839 0.2175 BFGS: 176 16:26:30 -133.848039 0.2148 BFGS: 177 16:26:30 -133.864434 0.1972 BFGS: 178 16:26:30 -133.880450 0.2015 BFGS: 179 16:26:30 -133.894113 0.1995 BFGS: 180 16:26:30 -133.904970 0.1763 BFGS: 181 16:26:31 -133.919060 0.1550 BFGS: 182 16:26:31 -133.927786 0.2540 BFGS: 183 16:26:31 -133.937819 0.1879 BFGS: 184 16:26:31 -133.950947 0.2286 BFGS: 185 16:26:31 -133.958994 0.1655 BFGS: 186 16:26:31 -133.965230 0.4808 BFGS: 187 16:26:31 -133.958020 0.2566 BFGS: 188 16:26:31 -133.984238 0.3472 BFGS: 189 16:26:31 -133.988292 0.1786 BFGS: 190 16:26:32 -133.997070 0.2032 BFGS: 191 16:26:32 -134.008197 0.1332 BFGS: 192 16:26:32 -134.016890 0.1530 BFGS: 193 16:26:32 -134.022216 0.1627 BFGS: 194 16:26:32 -134.026953 0.4081 BFGS: 195 16:26:32 -134.032182 0.3629 BFGS: 196 16:26:32 -134.041145 0.1313 BFGS: 197 16:26:32 -134.052993 0.1294 BFGS: 198 16:26:32 -134.066554 0.1279 BFGS: 199 16:26:32 -134.079292 0.1201 BFGS: 200 16:26:33 -134.089260 0.1237 BFGS: 201 16:26:33 -134.098066 0.1116 BFGS: 202 16:26:33 -134.105765 0.1259 BFGS: 203 16:26:33 -134.113836 0.1439 BFGS: 204 16:26:33 -134.122242 0.1543 BFGS: 205 16:26:33 -134.131035 0.1572 BFGS: 206 16:26:33 -134.139859 0.1541 BFGS: 207 16:26:33 -134.148796 0.1451 BFGS: 208 16:26:33 -134.157884 0.1308 BFGS: 209 16:26:34 -134.166622 0.1321 BFGS: 210 16:26:34 -134.175135 0.1395 BFGS: 211 16:26:34 -134.183005 0.1423 BFGS: 212 16:26:34 -134.190595 0.1473 BFGS: 213 16:26:34 -134.198097 0.1447 BFGS: 214 16:26:34 -134.205255 0.1534 BFGS: 215 16:26:34 -134.212435 0.1428 BFGS: 216 16:26:34 -134.219015 0.1563 BFGS: 217 16:26:35 -134.225598 0.1392 BFGS: 218 16:26:35 -134.233096 0.1555 BFGS: 219 16:26:35 -134.240727 0.1493 BFGS: 220 16:26:35 -134.248328 0.1377 BFGS: 221 16:26:35 -134.256612 0.1530 BFGS: 222 16:26:35 -134.265996 0.1767 BFGS: 223 16:26:35 -134.274737 0.1613 BFGS: 224 16:26:35 -134.284158 0.1453 BFGS: 225 16:26:36 -134.292505 0.1807 BFGS: 226 16:26:36 -134.303674 0.1417 BFGS: 227 16:26:36 -134.312671 0.1343 BFGS: 228 16:26:36 -134.322968 0.1291 BFGS: 229 16:26:36 -134.332498 0.1396 BFGS: 230 16:26:36 -134.343220 0.1208 BFGS: 231 16:26:36 -134.349759 0.1697 BFGS: 232 16:26:36 -134.359973 0.1802 BFGS: 233 16:26:36 -134.364863 0.1713 BFGS: 234 16:26:37 -134.373584 0.1779 BFGS: 235 16:26:37 -134.386664 0.2204 BFGS: 236 16:26:37 -134.395506 0.3416 BFGS: 237 16:26:37 -134.405423 0.1699 BFGS: 238 16:26:37 -134.411441 0.1800 BFGS: 239 16:26:37 -134.416433 0.1554 BFGS: 240 16:26:37 -134.420324 0.1180 BFGS: 241 16:26:37 -134.423771 0.0948 BFGS: 242 16:26:37 -134.427201 0.0968 BFGS: 243 16:26:38 -134.431611 0.1384 BFGS: 244 16:26:38 -134.435434 0.1030 BFGS: 245 16:26:38 -134.441797 0.2297 BFGS: 246 16:26:38 -134.446283 0.1186 BFGS: 247 16:26:38 -134.452344 0.1182 BFGS: 248 16:26:38 -134.456046 0.1029 BFGS: 249 16:26:38 -134.460620 0.0964 BFGS: 250 16:26:38 -134.463537 0.1108 BFGS: 251 16:26:39 -134.466955 0.1239 BFGS: 252 16:26:39 -134.469338 0.0865 BFGS: 253 16:26:39 -134.471167 0.1329 BFGS: 254 16:26:39 -134.474202 0.1313 BFGS: 255 16:26:39 -134.478490 0.1295 BFGS: 256 16:26:39 -134.484252 0.1195 BFGS: 257 16:26:39 -134.487191 0.1412 BFGS: 258 16:26:39 -134.490322 0.2067 BFGS: 259 16:26:39 -134.493351 0.1034 BFGS: 260 16:26:40 -134.495334 0.2002 BFGS: 261 16:26:40 -134.499318 0.1927 BFGS: 262 16:26:40 -134.503523 0.1797 BFGS: 263 16:26:40 -134.508020 0.1587 BFGS: 264 16:26:40 -134.513555 0.1086 BFGS: 265 16:26:40 -134.516634 0.3571 BFGS: 266 16:26:40 -134.522898 0.1827 BFGS: 267 16:26:41 -134.527769 0.2193 BFGS: 268 16:26:41 -134.533840 0.2936 BFGS: 269 16:26:41 -134.540266 0.3147 BFGS: 270 16:26:41 -134.545967 0.2549 BFGS: 271 16:26:41 -134.551330 0.2183 BFGS: 272 16:26:41 -134.555633 0.1345 BFGS: 273 16:26:41 -134.560023 0.1007 BFGS: 274 16:26:41 -134.564084 0.0989 BFGS: 275 16:26:41 -134.568690 0.0857 BFGS: 276 16:26:42 -134.573267 0.0905 BFGS: 277 16:26:42 -134.578259 0.0953 BFGS: 278 16:26:42 -134.583470 0.0943 BFGS: 279 16:26:42 -134.588566 0.0903 BFGS: 280 16:26:42 -134.594277 0.1024 BFGS: 281 16:26:42 -134.599065 0.1022 BFGS: 282 16:26:42 -134.603137 0.1096 BFGS: 283 16:26:43 -134.607861 0.1477 BFGS: 284 16:26:43 -134.611186 0.1151 BFGS: 285 16:26:43 -134.616124 0.1827 BFGS: 286 16:26:43 -134.621748 0.1044 BFGS: 287 16:26:43 -134.626621 0.1990 BFGS: 288 16:26:43 -134.630019 0.2518 BFGS: 289 16:26:43 -134.636071 0.2832 BFGS: 290 16:26:43 -134.641610 0.1880 BFGS: 291 16:26:43 -134.644753 0.1702 BFGS: 292 16:26:43 -134.647308 0.1392 BFGS: 293 16:26:44 -134.649579 0.1339 BFGS: 294 16:26:44 -134.651717 0.1150 BFGS: 295 16:26:44 -134.653854 0.1127 BFGS: 296 16:26:44 -134.656019 0.0949 BFGS: 297 16:26:44 -134.658051 0.0955 BFGS: 298 16:26:44 -134.660135 0.0961 BFGS: 299 16:26:44 -134.662225 0.0962 BFGS: 300 16:26:44 -134.664394 0.0965 BFGS: 301 16:26:44 -134.666660 0.0963 BFGS: 302 16:26:44 -134.668668 0.0963 BFGS: 303 16:26:45 -134.670801 0.0997 BFGS: 304 16:26:45 -134.672858 0.1039 BFGS: 305 16:26:45 -134.675461 0.1802 BFGS: 306 16:26:45 -134.677526 0.1048 BFGS: 307 16:26:45 -134.680802 0.2620 BFGS: 308 16:26:45 -134.683746 0.1000 BFGS: 309 16:26:45 -134.689199 0.1273 BFGS: 310 16:26:45 -134.692486 0.1349 BFGS: 311 16:26:45 -134.694833 0.1410 BFGS: 312 16:26:45 -134.697671 0.1194 BFGS: 313 16:26:46 -134.699644 0.1081 BFGS: 314 16:26:46 -134.701439 0.1058 BFGS: 315 16:26:46 -134.703223 0.1055 BFGS: 316 16:26:46 -134.705052 0.1060 BFGS: 317 16:26:46 -134.707060 0.1097 BFGS: 318 16:26:46 -134.709319 0.1110 BFGS: 319 16:26:46 -134.712554 0.1575 BFGS: 320 16:26:46 -134.715734 0.1514 BFGS: 321 16:26:46 -134.720595 0.1157 BFGS: 322 16:26:47 -134.726648 0.1301 BFGS: 323 16:26:47 -134.732388 0.1225 BFGS: 324 16:26:47 -134.739778 0.1403 BFGS: 325 16:26:47 -134.744105 0.1372 BFGS: 326 16:26:47 -134.750918 0.1680 BFGS: 327 16:26:47 -134.755203 0.1181 BFGS: 328 16:26:47 -134.761041 0.2295 BFGS: 329 16:26:47 -134.768530 0.1484 BFGS: 330 16:26:47 -134.775547 0.1462 BFGS: 331 16:26:48 -134.783019 0.1410 BFGS: 332 16:26:48 -134.789200 0.1398 BFGS: 333 16:26:48 -134.795283 0.1441 BFGS: 334 16:26:48 -134.801026 0.1613 BFGS: 335 16:26:48 -134.806535 0.1541 BFGS: 336 16:26:48 -134.812016 0.1172 BFGS: 337 16:26:48 -134.818057 0.1493 BFGS: 338 16:26:48 -134.822314 0.1533 BFGS: 339 16:26:48 -134.826936 0.1946 BFGS: 340 16:26:48 -134.830660 0.0935 BFGS: 341 16:26:48 -134.835337 0.1095 BFGS: 342 16:26:49 -134.839788 0.1101 BFGS: 343 16:26:49 -134.842641 0.1119 BFGS: 344 16:26:49 -134.846669 0.1094 BFGS: 345 16:26:49 -134.850703 0.0966 BFGS: 346 16:26:49 -134.853716 0.0818 BFGS: 347 16:26:49 -134.856896 0.0684 BFGS: 348 16:26:49 -134.860538 0.0666 BFGS: 349 16:26:49 -134.865462 0.0662 BFGS: 350 16:26:49 -134.868397 0.0957 BFGS: 351 16:26:49 -134.873070 0.0915 BFGS: 352 16:26:49 -134.876636 0.1039 BFGS: 353 16:26:49 -134.881515 0.1160 BFGS: 354 16:26:49 -134.886254 0.1292 BFGS: 355 16:26:49 -134.892567 0.1339 BFGS: 356 16:26:50 -134.897264 0.1391 BFGS: 357 16:26:50 -134.902139 0.1626 BFGS: 358 16:26:50 -134.905501 0.1410 BFGS: 359 16:26:50 -134.909104 0.1293 BFGS: 360 16:26:50 -134.912618 0.1191 BFGS: 361 16:26:50 -134.915230 0.1077 BFGS: 362 16:26:50 -134.918777 0.0987 BFGS: 363 16:26:50 -134.921823 0.0915 BFGS: 364 16:26:50 -134.925057 0.0909 BFGS: 365 16:26:50 -134.928650 0.1743 BFGS: 366 16:26:50 -134.921398 0.2560 BFGS: 367 16:26:50 -134.929756 0.2573 BFGS: 368 16:26:51 -134.930219 0.1362 BFGS: 369 16:26:51 -134.933985 0.0878 BFGS: 370 16:26:51 -134.930251 0.2518 BFGS: 371 16:26:51 -134.934653 0.2970 BFGS: 372 16:26:51 -134.930131 0.0988 BFGS: 373 16:26:51 -134.936436 0.0766 BFGS: 374 16:26:51 -134.938755 0.2209 BFGS: 375 16:26:51 -134.939892 0.0820 BFGS: 376 16:26:51 -134.943617 0.0917 BFGS: 377 16:26:51 -134.946238 0.0866 BFGS: 378 16:26:51 -134.947628 0.0858 BFGS: 379 16:26:51 -134.948861 0.0791 BFGS: 380 16:26:51 -134.950457 0.1093 BFGS: 381 16:26:52 -134.951477 0.1250 BFGS: 382 16:26:52 -134.952517 0.1035 BFGS: 383 16:26:52 -134.953507 0.0615 BFGS: 384 16:26:52 -134.954503 0.1079 BFGS: 385 16:26:52 -134.955243 0.1567 BFGS: 386 16:26:52 -134.955980 0.1415 BFGS: 387 16:26:52 -134.956504 0.1116 BFGS: 388 16:26:52 -134.957272 0.0502 BFGS: 389 16:26:52 -134.958104 0.0427 BFGS: 390 16:26:52 -134.958914 0.0522 BFGS: 391 16:26:52 -134.959440 0.0600 BFGS: 392 16:26:52 -134.959743 0.0524 BFGS: 393 16:26:52 -134.959994 0.0401 BFGS: 394 16:26:52 -134.960370 0.0355 BFGS: 395 16:26:52 -134.960883 0.0292 BFGS: 396 16:26:52 -134.961522 0.0216 BFGS: 397 16:26:52 -134.962083 0.0254 BFGS: 398 16:26:52 -134.962448 0.0353 BFGS: 399 16:26:53 -134.962663 0.0284 BFGS: 400 16:26:53 -134.962893 0.0233 BFGS: 401 16:26:53 -134.963108 0.0248 BFGS: 402 16:26:53 -134.963385 0.0603 BFGS: 403 16:26:53 -134.963697 0.0853 BFGS: 404 16:26:53 -134.963982 0.0822 BFGS: 405 16:26:53 -134.964175 0.0603 BFGS: 406 16:26:53 -134.964314 0.0325 BFGS: 407 16:26:53 -134.964461 0.0136 BFGS: 408 16:26:53 -134.964652 0.0163 BFGS: 409 16:26:53 -134.964849 0.0202 BFGS: 410 16:26:53 -134.964985 0.0240 BFGS: 411 16:26:53 -134.965066 0.0264 BFGS: 412 16:26:53 -134.965148 0.0279 BFGS: 413 16:26:53 -134.965291 0.0292 BFGS: 414 16:26:53 -134.965564 0.0300 BFGS: 415 16:26:53 -134.965883 0.0309 BFGS: 416 16:26:53 -134.966315 0.0414 BFGS: 417 16:26:53 -134.966535 0.0622 BFGS: 418 16:26:54 -134.966728 0.0705 BFGS: 419 16:26:54 -134.967079 0.0689 BFGS: 420 16:26:54 -134.967467 0.0602 BFGS: 421 16:26:54 -134.967087 0.3019 BFGS: 422 16:26:54 -134.968379 0.0341 BFGS: 423 16:26:54 -134.968720 0.0472 BFGS: 424 16:26:54 -134.969228 0.0352 BFGS: 425 16:26:54 -134.969356 0.0349 BFGS: 426 16:26:54 -134.969564 0.0578 BFGS: 427 16:26:54 -134.969781 0.0487 BFGS: 428 16:26:54 -134.970531 0.0424 BFGS: 429 16:26:54 -134.971036 0.0288 BFGS: 430 16:26:54 -134.971514 0.1521 BFGS: 431 16:26:54 -134.972203 0.0536 BFGS: 432 16:26:54 -134.972480 0.0361 BFGS: 433 16:26:54 -134.972645 0.0345 BFGS: 434 16:26:55 -134.972886 0.0366 BFGS: 435 16:26:55 -134.973315 0.0428 BFGS: 436 16:26:55 -134.973775 0.1123 BFGS: 437 16:26:55 -134.974020 0.1742 BFGS: 438 16:26:55 -134.974674 0.0652 BFGS: 439 16:26:55 -134.975192 0.0789 BFGS: 440 16:26:55 -134.975349 0.0422 BFGS: 441 16:26:55 -134.975442 0.0177 BFGS: 442 16:26:55 -134.975517 0.0254 BFGS: 443 16:26:55 -134.975637 0.0429 BFGS: 444 16:26:55 -134.975828 0.0489 BFGS: 445 16:26:55 -134.976108 0.0996 BFGS: 446 16:26:55 -134.976397 0.0989 BFGS: 447 16:26:55 -134.976625 0.0980 BFGS: 448 16:26:55 -134.976736 0.0388 BFGS: 449 16:26:55 -134.976781 0.0182 BFGS: 450 16:26:55 -134.976807 0.0151 BFGS: 451 16:26:55 -134.976835 0.0138 BFGS: 452 16:26:55 -134.976879 0.0217 BFGS: 453 16:26:55 -134.976961 0.0251 BFGS: 454 16:26:56 -134.977096 0.0250 BFGS: 455 16:26:56 -134.977256 0.0188 BFGS: 456 16:26:56 -134.977362 0.0104 BFGS: 457 16:26:56 -134.977398 0.0054 BFGS: 458 16:26:56 -134.977406 0.0050 BFGS: 459 16:26:56 -134.977409 0.0054 BFGS: 460 16:26:56 -134.977416 0.0069 BFGS: 461 16:26:56 -134.977426 0.0049 BFGS: 462 16:26:56 -134.977476 0.0054 BFGS: 463 16:26:56 -134.977492 0.0060 BFGS: 464 16:26:56 -134.977502 0.0030 BFGS: 465 16:26:56 -134.977504 0.0027 BFGS: 466 16:26:56 -134.977505 0.0023 BFGS: 467 16:26:56 -134.977506 0.0020 BFGS: 468 16:26:56 -134.977507 0.0017 BFGS: 469 16:26:56 -134.977507 0.0016 BFGS: 470 16:26:56 -134.977508 0.0016 BFGS: 471 16:26:56 -134.977509 0.0017 BFGS: 472 16:26:56 -134.977510 0.0018 BFGS: 473 16:26:56 -134.977511 0.0020 BFGS: 474 16:26:56 -134.977514 0.0022 BFGS: 475 16:26:57 -134.977515 0.0018 BFGS: 476 16:26:57 -134.977516 0.0012 BFGS: 477 16:26:57 -134.977516 0.0008 BFGS: 478 16:26:57 -134.977516 0.0007 BFGS: 479 16:26:57 -134.977516 0.0008 BFGS: 480 16:26:57 -134.977516 0.0008 BFGS: 481 16:26:57 -134.977517 0.0011 BFGS: 482 16:26:57 -134.977517 0.0012 BFGS: 483 16:26:57 -134.977517 0.0008 BFGS: 484 16:26:57 -134.977517 0.0005 BFGS: 485 16:26:57 -134.977517 0.0004 BFGS: 486 16:26:58 -134.977517 0.0004 BFGS: 487 16:26:58 -134.977517 0.0004 BFGS: 488 16:26:58 -134.977517 0.0005 BFGS: 489 16:26:58 -134.977517 0.0005 BFGS: 490 16:26:58 -134.977517 0.0004 BFGS: 491 16:26:58 -134.977517 0.0003 BFGS: 492 16:26:58 -134.977517 0.0003 BFGS: 493 16:26:58 -134.977517 0.0003 BFGS: 494 16:26:58 -134.977517 0.0003 BFGS: 495 16:26:58 -134.977517 0.0004 BFGS: 496 16:26:58 -134.977517 0.0005 BFGS: 497 16:26:58 -134.977517 0.0005 BFGS: 498 16:26:59 -134.977517 0.0003 BFGS: 499 16:26:59 -134.977517 0.0002 BFGS: 500 16:26:59 -134.977517 0.0002 BFGS: 501 16:26:59 -134.977517 0.0002 BFGS: 502 16:26:59 -134.977517 0.0003 BFGS: 503 16:26:59 -134.977517 0.0005 BFGS: 504 16:26:59 -134.977517 0.0007 BFGS: 505 16:26:59 -134.977518 0.0007 BFGS: 506 16:26:59 -134.977518 0.0004 BFGS: 507 16:26:59 -134.977518 0.0001 BFGS: 508 16:26:59 -134.977518 0.0000 BFGS: 509 16:26:59 -134.977518 0.0000 BFGS: 510 16:26:59 -134.977518 0.0000 BFGS: 511 16:26:59 -134.977518 0.0000 BFGS: 512 16:26:59 -134.977518 0.0000 BFGS: 513 16:26:59 -134.977518 0.0000 BFGS: 514 16:26:59 -134.977518 0.0000 BFGS: 515 16:26:59 -134.977518 0.0000 BFGS: 516 16:27:00 -134.977518 0.0000 BFGS: 517 16:27:00 -134.977518 0.0000 BFGS: 518 16:27:00 -134.977518 0.0000 BFGS: 519 16:27:00 -134.977518 0.0000 BFGS: 520 16:27:00 -134.977518 0.0000 BFGS: 521 16:27:00 -134.977518 0.0000 BFGS: 522 16:27:00 -134.977518 0.0000 BFGS: 523 16:27:00 -134.977518 0.0000 BFGS: 524 16:27:00 -134.977518 0.0000 BFGS: 525 16:27:00 -134.977518 0.0000 BFGS: 526 16:27:00 -134.977518 0.0000 BFGS: 527 16:27:00 -134.977518 0.0000 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