element(s): ['B', 'H', 'O'] AFLOW prototype label: ABC2_cP96_218_i_i_2i Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9668', '0.78309535', '0.9183749', '0.30745395', '0.069549268', '0.88977017', '0.3334457', '0.91925349', '0.8319786', '0.29979828', '0.67817679', '0.85471131', '0.42651928'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'O', 'O'] representative atom coordinates = [[0.78309535 0.9183749 0.30745395] [0.06954927 0.88977017 0.3334457 ] [0.91925349 0.8319786 0.29979828] [0.67817679 0.85471131 0.42651928]] spacegroup = 218 cell = [[8.9668, 0, 0], [0, 8.9668, 0], [0, 0, 8.9668]] ========================================= Step Time Energy fmax BFGS: 0 19:55:31 -591.014413 13.135505 BFGS: 1 19:55:32 -619.385059 5.779876 BFGS: 2 19:55:33 -617.841713 11.594636 BFGS: 3 19:55:33 -627.284468 5.167382 BFGS: 4 19:55:33 -634.644968 5.747833 BFGS: 5 19:55:34 -641.736466 6.514038 BFGS: 6 19:55:34 -652.561381 7.267986 BFGS: 7 19:55:35 -668.060316 7.763064 BFGS: 8 19:55:35 -673.341439 8.654512 BFGS: 9 19:55:36 -676.439608 7.272144 BFGS: 10 19:55:36 -678.116411 7.237119 BFGS: 11 19:55:37 -679.604360 7.196064 BFGS: 12 19:55:37 -681.002348 7.160279 BFGS: 13 19:55:38 -682.346764 7.128804 BFGS: 14 19:55:39 -683.654019 7.100389 BFGS: 15 19:55:39 -684.932888 7.074140 BFGS: 16 19:55:40 -686.188729 7.049463 BFGS: 17 19:55:40 -687.425175 7.025970 BFGS: 18 19:55:41 -688.644898 7.003401 BFGS: 19 19:55:42 -689.849987 6.981580 BFGS: 20 19:55:42 -691.042152 6.960383 BFGS: 21 19:55:43 -692.223323 6.941654 BFGS: 22 19:55:43 -693.395441 6.921498 BFGS: 23 19:55:44 -694.558265 6.901718 BFGS: 24 19:55:44 -695.713553 6.884878 BFGS: 25 19:55:44 -696.862499 6.866158 BFGS: 26 19:55:45 -698.004961 6.847640 BFGS: 27 19:55:45 -699.142884 6.833701 BFGS: 28 19:55:46 -700.277653 6.816388 BFGS: 29 19:55:46 -701.407563 6.800205 BFGS: 30 19:55:47 -702.533545 6.782969 BFGS: 31 19:55:47 -703.655999 6.765829 BFGS: 32 19:55:47 -704.775598 6.749064 BFGS: 33 19:55:48 -705.892827 6.732539 BFGS: 34 19:55:48 -707.008237 6.716352 BFGS: 35 19:55:49 -708.122307 6.700448 BFGS: 36 19:55:49 -709.235528 6.684870 BFGS: 37 19:55:50 -710.348354 6.669595 BFGS: 38 19:55:51 -711.461223 6.654638 BFGS: 39 19:55:51 -712.574517 6.639977 BFGS: 40 19:55:51 -713.688538 6.625594 BFGS: 41 19:55:52 -714.803372 6.611418 BFGS: 42 19:55:52 -715.914913 6.596564 BFGS: 43 19:55:53 -716.993792 6.573891 BFGS: 44 19:55:53 -718.029429 6.545632 BFGS: 45 19:55:54 -719.039488 6.512105 BFGS: 46 19:55:54 -720.036196 6.480511 BFGS: 47 19:55:54 -721.026116 6.449889 BFGS: 48 19:55:55 -722.008444 6.419090 BFGS: 49 19:55:55 -722.979510 6.386257 BFGS: 50 19:55:55 -723.947936 6.354113 BFGS: 51 19:55:56 -724.911631 6.324706 BFGS: 52 19:55:57 -725.871094 6.293549 BFGS: 53 19:55:57 -726.823963 6.264844 BFGS: 54 19:55:57 -727.776049 6.234217 BFGS: 55 19:55:58 -728.718811 6.203589 BFGS: 56 19:55:58 -729.653909 6.172022 BFGS: 57 19:55:59 -730.582366 6.140781 BFGS: 58 19:55:59 -731.504528 6.111862 BFGS: 59 19:55:59 -732.416101 6.079809 BFGS: 60 19:56:00 -733.324315 6.046539 BFGS: 61 19:56:00 -734.227921 6.014281 BFGS: 62 19:56:01 -735.125281 5.980390 BFGS: 63 19:56:01 -736.017205 5.947405 BFGS: 64 19:56:01 -736.902734 5.912764 BFGS: 65 19:56:02 -737.782882 5.878916 BFGS: 66 19:56:02 -738.657027 5.845527 BFGS: 67 19:56:02 -739.531753 5.811372 BFGS: 68 19:56:02 -740.396987 5.775444 BFGS: 69 19:56:02 -741.256021 5.741702 BFGS: 70 19:56:02 -742.109512 5.707066 BFGS: 71 19:56:02 -742.953680 5.672488 BFGS: 72 19:56:02 -743.795940 5.641000 BFGS: 73 19:56:02 -744.626175 5.603083 BFGS: 74 19:56:02 -745.456882 5.564945 BFGS: 75 19:56:03 -746.284275 5.527036 BFGS: 76 19:56:03 -747.107115 5.490423 BFGS: 77 19:56:03 -747.920949 5.451740 BFGS: 78 19:56:03 -748.732802 5.415167 BFGS: 79 19:56:03 -749.545855 5.377028 BFGS: 80 19:56:03 -750.350486 5.337301 BFGS: 81 19:56:03 -751.149667 5.298221 BFGS: 82 19:56:03 -751.943378 5.258073 BFGS: 83 19:56:03 -752.732467 5.218748 BFGS: 84 19:56:04 -753.516294 5.178402 BFGS: 85 19:56:04 -754.295633 5.139032 BFGS: 86 19:56:05 -755.069768 5.098710 BFGS: 87 19:56:05 -755.839519 5.059516 BFGS: 88 19:56:06 -756.604141 5.019495 BFGS: 89 19:56:06 -757.364493 4.980748 BFGS: 90 19:56:07 -758.119817 4.941375 BFGS: 91 19:56:07 -758.870994 4.903414 BFGS: 92 19:56:08 -759.617279 4.865102 BFGS: 93 19:56:08 -760.359655 4.830966 BFGS: 94 19:56:09 -761.098613 4.794351 BFGS: 95 19:56:10 -761.833074 4.759168 BFGS: 96 19:56:10 -762.563058 4.726967 BFGS: 97 19:56:10 -763.288725 4.694470 BFGS: 98 19:56:11 -764.011903 4.662385 BFGS: 99 19:56:11 -764.732408 4.633495 BFGS: 100 19:56:12 -765.449041 4.604653 BFGS: 101 19:56:12 -766.165161 4.577801 BFGS: 102 19:56:13 -766.880007 4.552365 BFGS: 103 19:56:13 -767.594741 4.528509 BFGS: 104 19:56:14 -768.315871 4.506195 BFGS: 105 19:56:14 -769.045486 4.485934 BFGS: 106 19:56:15 -769.783478 4.467544 BFGS: 107 19:56:15 -770.530667 4.454023 BFGS: 108 19:56:16 -771.292153 4.440615 BFGS: 109 19:56:16 -772.059216 4.429243 BFGS: 110 19:56:16 -772.835606 4.422247 BFGS: 111 19:56:17 -773.636546 4.415257 BFGS: 112 19:56:17 -774.464893 4.416842 BFGS: 113 19:56:18 -775.275314 4.417754 BFGS: 114 19:56:18 -776.101003 4.422496 BFGS: 115 19:56:19 -776.947141 4.430893 BFGS: 116 19:56:19 -777.810142 4.444917 BFGS: 117 19:56:20 -778.697718 4.461748 BFGS: 118 19:56:20 -779.601341 4.480561 BFGS: 119 19:56:20 -780.529786 4.506753 BFGS: 120 19:56:21 -781.476064 4.536968 BFGS: 121 19:56:21 -782.447035 4.572819 BFGS: 122 19:56:21 -783.440690 4.613424 BFGS: 123 19:56:22 -784.462042 4.659931 BFGS: 124 19:56:22 -785.507167 4.713501 BFGS: 125 19:56:23 -786.568415 4.770275 BFGS: 126 19:56:23 -787.668033 4.832797 BFGS: 127 19:56:23 -788.796612 4.899894 BFGS: 128 19:56:24 -789.944543 4.973164 BFGS: 129 19:56:24 -791.126906 5.051531 BFGS: 130 19:56:25 -792.331913 5.134969 BFGS: 131 19:56:25 -793.565616 5.222491 BFGS: 132 19:56:26 -794.818408 5.313340 BFGS: 133 19:56:26 -796.095733 5.407309 BFGS: 134 19:56:26 -797.394666 5.505204 BFGS: 135 19:56:27 -798.710099 5.603962 BFGS: 136 19:56:27 -800.055777 5.702501 BFGS: 137 19:56:28 -801.435306 5.812016 BFGS: 138 19:56:28 -802.894100 5.919634 BFGS: 139 19:56:29 -804.328665 6.024434 BFGS: 140 19:56:29 -805.780746 6.130099 BFGS: 141 19:56:29 -807.288878 6.239491 BFGS: 142 19:56:30 -808.812640 6.348895 BFGS: 143 19:56:30 -810.376386 6.459409 BFGS: 144 19:56:30 -811.992524 6.572280 BFGS: 145 19:56:30 -813.655241 6.687021 BFGS: 146 19:56:31 -815.371196 6.811082 BFGS: 147 19:56:31 -817.123576 6.929506 BFGS: 148 19:56:31 -818.968148 7.050693 BFGS: 149 19:56:31 -820.873466 7.175721 BFGS: 150 19:56:32 -822.879586 7.304889 BFGS: 151 19:56:32 -825.025083 7.442578 BFGS: 152 19:56:32 -827.283453 7.583482 BFGS: 153 19:56:33 -829.686740 7.728285 BFGS: 154 19:56:33 -832.276314 7.884351 BFGS: 155 19:56:33 -835.102571 8.045340 BFGS: 156 19:56:34 -838.247436 8.219813 BFGS: 157 19:56:34 -841.816120 8.403839 BFGS: 158 19:56:34 -845.918036 8.602973 BFGS: 159 19:56:34 -850.637963 8.807110 BFGS: 160 19:56:35 -856.221484 9.018172 BFGS: 161 19:56:35 -862.783267 9.218443 BFGS: 162 19:56:35 -869.979559 9.379385 BFGS: 163 19:56:35 -876.485442 9.454860 BFGS: 164 19:56:36 -880.986514 9.453996 BFGS: 165 19:56:36 -886.401339 9.386437 BFGS: 166 19:56:36 -893.317368 9.187373 BFGS: 167 19:56:36 -897.995731 8.937473 BFGS: 168 19:56:37 -901.340789 8.801266 BFGS: 169 19:56:37 -904.250914 8.681139 BFGS: 170 19:56:37 -906.965153 8.620708 BFGS: 171 19:56:37 -909.580014 8.548567 BFGS: 172 19:56:38 -912.146449 8.492132 BFGS: 173 19:56:38 -914.794301 8.440259 BFGS: 174 19:56:38 -917.935816 8.326188 BFGS: 175 19:56:39 -921.205165 8.145106 BFGS: 176 19:56:39 -923.579672 8.007911 BFGS: 177 19:56:39 -926.128031 9.165586 BFGS: 178 19:56:39 -928.406573 9.660745 BFGS: 179 19:56:40 -930.827111 10.189283 BFGS: 180 19:56:40 -933.323735 10.570457 BFGS: 181 19:56:40 -935.862909 10.881007 BFGS: 182 19:56:40 -938.419557 11.124503 BFGS: 183 19:56:41 -940.988444 11.324468 BFGS: 184 19:56:41 -943.627780 11.462634 BFGS: 185 19:56:41 -946.400024 11.527079 BFGS: 186 19:56:42 -949.409557 11.481123 BFGS: 187 19:56:42 -952.778047 11.253620 BFGS: 188 19:56:42 -956.418535 10.789867 BFGS: 189 19:56:43 -959.897803 10.205138 BFGS: 190 19:56:43 -963.320913 9.646268 BFGS: 191 19:56:43 -966.794908 9.093301 BFGS: 192 19:56:43 -970.519955 8.572689 BFGS: 193 19:56:44 -974.607671 8.021346 BFGS: 194 19:56:44 -979.366992 7.475098 BFGS: 195 19:56:44 -985.118283 7.638039 BFGS: 196 19:56:44 -991.572429 9.822624 BFGS: 197 19:56:45 -998.040608 12.426725 BFGS: 198 19:56:45 -1003.090011 14.403740 BFGS: 199 19:56:45 -1006.894911 16.246672 BFGS: 200 19:56:45 -1010.174362 17.480515 BFGS: 201 19:56:46 -1012.970475 18.846533 BFGS: 202 19:56:46 -1015.588635 19.732594 BFGS: 203 19:56:46 -1018.028153 20.510856 BFGS: 204 19:56:47 -1020.530546 21.095751 BFGS: 205 19:56:47 -1023.025978 21.363432 BFGS: 206 19:56:47 -1025.724206 21.624294 BFGS: 207 19:56:47 -1028.540005 21.381389 BFGS: 208 19:56:47 -1031.712663 21.343387 BFGS: 209 19:56:48 -1035.280231 20.684795 BFGS: 210 19:56:48 -1039.218501 20.233844 BFGS: 211 19:56:48 -1043.762066 19.424380 BFGS: 212 19:56:49 -1048.868521 18.597897 BFGS: 213 19:56:49 -1052.886747 18.120374 BFGS: 214 19:56:49 -1061.885272 17.460913 BFGS: 215 19:56:49 -1065.004973 17.590225 BFGS: 216 19:56:50 -1067.749216 17.753679 BFGS: 217 19:56:50 -1070.094418 17.926211 BFGS: 218 19:56:50 -1071.978183 18.058541 BFGS: 219 19:56:50 -1073.692116 18.162491 BFGS: 220 19:56:51 -1075.369967 18.247341 BFGS: 221 19:56:51 -1077.063881 18.315495 BFGS: 222 19:56:51 -1078.801215 18.375130 BFGS: 223 19:56:51 -1080.627778 18.404742 BFGS: 224 19:56:52 -1082.532664 18.427333 BFGS: 225 19:56:52 -1084.529149 18.436082 BFGS: 226 19:56:52 -1086.631009 18.435144 BFGS: 227 19:56:53 -1088.852068 18.422784 BFGS: 228 19:56:53 -1091.205921 18.400791 BFGS: 229 19:56:53 -1093.755710 18.359458 BFGS: 230 19:56:53 -1096.474022 18.311670 BFGS: 231 19:56:54 -1099.346950 18.260915 BFGS: 232 19:56:54 -1102.386882 18.202820 BFGS: 233 19:56:54 -1105.594749 18.141478 BFGS: 234 19:56:54 -1108.967363 18.079661 BFGS: 235 19:56:54 -1112.522633 18.002773 BFGS: 236 19:56:55 -1116.228549 17.925125 BFGS: 237 19:56:55 -1120.051696 17.845730 BFGS: 238 19:56:55 -1123.956237 17.765465 BFGS: 239 19:56:55 -1127.920013 17.682824 BFGS: 240 19:56:55 -1131.869970 17.602823 BFGS: 241 19:56:56 -1135.752185 17.521562 BFGS: 242 19:56:56 -1139.489188 17.447865 BFGS: 243 19:56:56 -1143.002420 17.380810 BFGS: 244 19:56:56 -1146.238404 17.325991 BFGS: 245 19:56:57 -1149.169005 17.275564 BFGS: 246 19:56:57 -1151.772902 17.234248 BFGS: 247 19:56:57 -1153.997997 17.181821 BFGS: 248 19:56:57 -1157.259028 17.062205 BFGS: 249 19:56:58 -1160.684688 16.909649 BFGS: 250 19:56:58 -1164.372027 16.750010 BFGS: 251 19:56:58 -1168.171517 16.576082 BFGS: 252 19:56:58 -1172.068702 16.403061 BFGS: 253 19:56:58 -1176.058904 16.224901 BFGS: 254 19:56:59 -1180.121894 16.044283 BFGS: 255 19:56:59 -1184.252461 15.865474 BFGS: 256 19:56:59 -1188.448638 15.685647 BFGS: 257 19:56:59 -1192.723168 15.500875 BFGS: 258 19:56:59 -1197.117298 15.314713 BFGS: 259 19:57:00 -1201.663551 15.127696 BFGS: 260 19:57:00 -1206.408257 14.938966 BFGS: 261 19:57:00 -1211.413005 14.748890 BFGS: 262 19:57:00 -1216.736290 14.852199 BFGS: 263 19:57:01 -1222.481379 15.324438 BFGS: 264 19:57:01 -1228.702410 15.910468 BFGS: 265 19:57:02 -1235.417011 16.600641 BFGS: 266 19:57:02 -1242.518253 17.357680 BFGS: 267 19:57:02 -1249.836656 18.120130 BFGS: 268 19:57:03 -1257.229578 18.835091 BFGS: 269 19:57:03 -1264.614814 19.476733 BFGS: 270 19:57:03 -1271.914178 20.030604 BFGS: 271 19:57:03 -1279.102224 20.507294 BFGS: 272 19:57:04 -1286.158505 20.917635 BFGS: 273 19:57:04 -1295.458863 21.872776 BFGS: 274 19:57:04 -1301.036418 21.754065 BFGS: 275 19:57:05 -1306.390738 21.582133 BFGS: 276 19:57:05 -1311.527951 21.353100 BFGS: 277 19:57:05 -1316.527575 21.093732 BFGS: 278 19:57:05 -1321.412624 20.804710 BFGS: 279 19:57:06 -1326.259562 20.491030 BFGS: 280 19:57:06 -1331.045000 20.161707 BFGS: 281 19:57:06 -1335.767542 19.821449 BFGS: 282 19:57:06 -1340.419958 19.468829 BFGS: 283 19:57:07 -1345.001688 19.103929 BFGS: 284 19:57:07 -1349.510868 18.728488 BFGS: 285 19:57:07 -1353.933307 18.335602 BFGS: 286 19:57:08 -1358.276183 17.923570 BFGS: 287 19:57:08 -1362.551725 17.489117 BFGS: 288 19:57:08 -1366.803366 17.344541 BFGS: 289 19:57:09 -1371.090380 17.855873 BFGS: 290 19:57:09 -1375.470528 18.311956 BFGS: 291 19:57:09 -1379.984429 18.725673 BFGS: 292 19:57:10 -1384.658928 19.143170 BFGS: 293 19:57:10 -1389.484778 19.564206 BFGS: 294 19:57:10 -1394.458079 20.012449 BFGS: 295 19:57:10 -1399.553689 20.473197 BFGS: 296 19:57:11 -1404.745735 20.964007 BFGS: 297 19:57:11 -1410.001997 21.451754 BFGS: 298 19:57:11 -1415.360115 21.966186 BFGS: 299 19:57:11 -1420.861705 22.406269 BFGS: 300 19:57:11 -1426.576191 22.727711 BFGS: 301 19:57:12 -1432.544702 22.920487 BFGS: 302 19:57:12 -1438.780909 22.973667 BFGS: 303 19:57:12 -1445.284690 22.913539 BFGS: 304 19:57:13 -1452.033530 22.748760 BFGS: 305 19:57:13 -1459.008829 22.508768 BFGS: 306 19:57:13 -1466.184220 22.198050 BFGS: 307 19:57:13 -1473.539994 21.823713 BFGS: 308 19:57:13 -1481.040079 21.356012 BFGS: 309 19:57:13 -1488.515512 20.710940 BFGS: 310 19:57:14 -1495.978388 19.998227 BFGS: 311 19:57:14 -1503.368540 19.202007 BFGS: 312 19:57:14 -1510.710059 18.306973 BFGS: 313 19:57:14 -1518.075405 17.281840 BFGS: 314 19:57:15 -1525.542504 16.835303 BFGS: 315 19:57:15 -1533.146166 16.340003 BFGS: 316 19:57:15 -1540.831916 15.595179 BFGS: 317 19:57:15 -1548.443565 14.636006 BFGS: 318 19:57:16 -1555.793283 13.546747 BFGS: 319 19:57:16 -1562.758717 12.966398 BFGS: 320 19:57:16 -1569.329698 13.237746 BFGS: 321 19:57:17 -1575.557531 13.764893 BFGS: 322 19:57:17 -1581.391348 14.515631 BFGS: 323 19:57:17 -1587.662019 15.198580 BFGS: 324 19:57:17 -1593.783939 15.966823 BFGS: 325 19:57:17 -1600.563348 16.678239 BFGS: 326 19:57:18 -1607.319700 17.441467 BFGS: 327 19:57:18 -1614.729296 18.055134 BFGS: 328 19:57:18 -1622.079746 18.703268 BFGS: 329 19:57:18 -1629.409265 19.328282 BFGS: 330 19:57:19 -1636.653854 19.933147 BFGS: 331 19:57:19 -1643.796819 20.483105 BFGS: 332 19:57:19 -1650.785590 20.944078 BFGS: 333 19:57:20 -1657.566155 21.266851 BFGS: 334 19:57:20 -1664.038510 21.401905 BFGS: 335 19:57:20 -1670.050403 21.813836 BFGS: 336 19:57:20 -1675.331174 24.344278 BFGS: 337 19:57:21 -1679.451936 26.948236 BFGS: 338 19:57:21 -1681.975341 29.393204 BFGS: 339 19:57:21 -1683.520785 30.237874 BFGS: 340 19:57:22 -1686.830924 30.949815 BFGS: 341 19:57:22 -1690.399639 31.110952 BFGS: 342 19:57:22 -1694.014688 30.719940 BFGS: 343 19:57:23 -1697.357781 29.930346 BFGS: 344 19:57:23 -1700.181435 28.073897 BFGS: 345 19:57:23 -1701.902926 27.130250 BFGS: 346 19:57:23 -1702.946848 24.883672 BFGS: 347 19:57:24 -1703.851686 25.725314 BFGS: 348 19:57:24 -1704.585715 26.069533 BFGS: 349 19:57:24 -1706.301931 26.568275 BFGS: 350 19:57:24 -1709.006346 27.646984 BFGS: 351 19:57:25 -1715.244357 29.300368 BFGS: 352 19:57:25 -1723.660440 28.535144 BFGS: 353 19:57:25 -1733.615481 23.225464 BFGS: 354 19:57:25 -1743.450939 12.513633 BFGS: 355 19:57:26 -1747.995232 7.613382 BFGS: 356 19:57:26 -1749.632401 7.296518 BFGS: 357 19:57:26 -1750.332944 7.189811 BFGS: 358 19:57:27 -1751.530966 7.033883 BFGS: 359 19:57:27 -1753.436352 8.200877 BFGS: 360 19:57:27 -1756.601790 8.080157 BFGS: 361 19:57:27 -1759.261624 5.863680 BFGS: 362 19:57:28 -1761.106652 6.657531 BFGS: 363 19:57:28 -1761.893985 6.412397 BFGS: 364 19:57:28 -1762.068401 7.067878 BFGS: 365 19:57:29 -1762.265804 7.565824 BFGS: 366 19:57:29 -1762.368160 7.904022 BFGS: 367 19:57:29 -1762.558615 7.939760 BFGS: 368 19:57:29 -1762.674895 7.410195 BFGS: 369 19:57:30 -1762.742464 6.703380 BFGS: 370 19:57:30 -1762.769602 6.280141 BFGS: 371 19:57:30 -1762.782050 5.951876 BFGS: 372 19:57:30 -1762.785731 5.869261 BFGS: 373 19:57:31 -1762.802884 5.581094 BFGS: 374 19:57:31 -1762.830403 5.294536 BFGS: 375 19:57:31 -1762.908679 5.082617 BFGS: 376 19:57:31 -1763.097662 5.109734 BFGS: 377 19:57:32 -1763.564617 4.928028 BFGS: 378 19:57:32 -1764.518746 4.872706 BFGS: 379 19:57:32 -1766.072682 4.965671 BFGS: 380 19:57:32 -1767.342832 4.364975 BFGS: 381 19:57:32 -1767.704209 4.554832 BFGS: 382 19:57:32 -1767.755197 4.675267 BFGS: 383 19:57:32 -1767.770344 4.712722 BFGS: 384 19:57:33 -1767.775882 4.741234 BFGS: 385 19:57:33 -1767.777519 4.747527 BFGS: 386 19:57:33 -1767.783286 4.765780 BFGS: 387 19:57:33 -1767.792721 4.784105 BFGS: 388 19:57:33 -1767.817373 4.817947 BFGS: 389 19:57:33 -1767.880642 4.871866 BFGS: 390 19:57:33 -1768.039680 4.971157 BFGS: 391 19:57:33 -1768.403037 5.116944 BFGS: 392 19:57:33 -1769.056306 5.304378 BFGS: 393 19:57:33 -1769.681692 5.402381 BFGS: 394 19:57:33 -1770.211337 5.418297 BFGS: 395 19:57:34 -1770.434812 5.341166 BFGS: 396 19:57:34 -1770.457295 5.292927 BFGS: 397 19:57:34 -1770.461391 5.279683 BFGS: 398 19:57:34 -1770.463076 5.271729 BFGS: 399 19:57:34 -1770.463583 5.270521 BFGS: 400 19:57:35 -1770.464534 5.268794 BFGS: 401 19:57:35 -1770.465417 5.268455 BFGS: 402 19:57:35 -1770.469301 5.268267 BFGS: 403 19:57:35 -1770.477842 5.269000 BFGS: 404 19:57:35 -1770.501775 5.272104 BFGS: 405 19:57:36 -1770.562905 5.281047 BFGS: 406 19:57:36 -1770.725172 5.305721 BFGS: 407 19:57:36 -1771.095410 5.363936 BFGS: 408 19:57:36 -1771.514358 5.423134 BFGS: 409 19:57:36 -1771.986279 5.483515 BFGS: 410 19:57:36 -1772.498291 5.547139 BFGS: 411 19:57:37 -1773.037777 5.608648 BFGS: 412 19:57:37 -1773.598167 5.669254 BFGS: 413 19:57:37 -1774.173584 5.729994 BFGS: 414 19:57:37 -1774.759201 5.794794 BFGS: 415 19:57:37 -1775.413191 5.873988 BFGS: 416 19:57:38 -1776.133455 5.936392 BFGS: 417 19:57:38 -1776.933628 6.011250 BFGS: 418 19:57:38 -1777.780233 6.065588 BFGS: 419 19:57:38 -1778.702315 6.154257 BFGS: 420 19:57:38 -1779.636228 6.268701 BFGS: 421 19:57:39 -1780.600700 6.320208 BFGS: 422 19:57:39 -1781.592019 6.390652 BFGS: 423 19:57:39 -1782.603763 6.446541 BFGS: 424 19:57:39 -1783.633960 6.512657 BFGS: 425 19:57:40 -1784.677892 6.569268 BFGS: 426 19:57:40 -1785.736126 6.637973 BFGS: 427 19:57:40 -1786.808741 6.696703 BFGS: 428 19:57:40 -1787.893777 6.763213 BFGS: 429 19:57:41 -1788.992693 6.827300 BFGS: 430 19:57:41 -1790.103880 6.897149 BFGS: 431 19:57:41 -1791.226116 6.960631 BFGS: 432 19:57:42 -1792.360434 7.030856 BFGS: 433 19:57:42 -1793.504410 7.093085 BFGS: 434 19:57:42 -1794.658222 7.163848 BFGS: 435 19:57:42 -1795.821216 7.227181 BFGS: 436 19:57:42 -1796.994329 7.299706 BFGS: 437 19:57:43 -1798.179578 7.366125 BFGS: 438 19:57:43 -1799.374351 7.435901 BFGS: 439 19:57:43 -1800.578376 7.503373 BFGS: 440 19:57:43 -1801.792732 7.576610 BFGS: 441 19:57:43 -1803.016882 7.647962 BFGS: 442 19:57:44 -1804.252939 7.718182 BFGS: 443 19:57:44 -1805.499498 7.793924 BFGS: 444 19:57:44 -1806.757207 7.871952 BFGS: 445 19:57:44 -1808.027749 7.947432 BFGS: 446 19:57:44 -1809.307876 8.020404 BFGS: 447 19:57:44 -1810.598945 8.096229 BFGS: 448 19:57:44 -1811.900602 8.170346 BFGS: 449 19:57:44 -1813.213615 8.247137 BFGS: 450 19:57:45 -1814.537636 8.322799 BFGS: 451 19:57:45 -1815.873271 8.400657 BFGS: 452 19:57:45 -1817.220676 8.482063 BFGS: 453 19:57:45 -1818.579481 8.561933 BFGS: 454 19:57:45 -1819.949601 8.639138 BFGS: 455 19:57:45 -1821.332269 8.720215 BFGS: 456 19:57:45 -1822.726688 8.799271 BFGS: 457 19:57:45 -1824.133973 8.883556 BFGS: 458 19:57:46 -1825.554799 8.963203 BFGS: 459 19:57:46 -1826.988285 9.046769 BFGS: 460 19:57:46 -1828.433471 9.127788 BFGS: 461 19:57:46 -1829.891739 9.214162 BFGS: 462 19:57:47 -1831.363474 9.298357 BFGS: 463 19:57:47 -1832.847891 9.384111 BFGS: 464 19:57:47 -1834.344054 9.466278 BFGS: 465 19:57:48 -1835.853476 9.552249 BFGS: 466 19:57:48 -1837.375418 9.638234 BFGS: 467 19:57:48 -1838.911053 9.724930 BFGS: 468 19:57:48 -1840.458970 9.811268 BFGS: 469 19:57:49 -1842.021281 9.896878 BFGS: 470 19:57:49 -1843.596320 9.982743 BFGS: 471 19:57:49 -1845.184495 10.071803 BFGS: 472 19:57:49 -1846.786870 10.158543 BFGS: 473 19:57:50 -1848.401513 10.246170 BFGS: 474 19:57:50 -1850.030772 10.337711 BFGS: 475 19:57:50 -1851.672757 10.423915 BFGS: 476 19:57:50 -1853.326816 10.508058 BFGS: 477 19:57:50 -1854.993904 10.594071 BFGS: 478 19:57:50 -1856.673133 10.678322 BFGS: 479 19:57:50 -1858.365123 10.763441 BFGS: 480 19:57:50 -1860.069245 10.847142 BFGS: 481 19:57:51 -1861.785855 10.931084 BFGS: 482 19:57:51 -1863.514477 11.013798 BFGS: 483 19:57:51 -1865.255268 11.096290 BFGS: 484 19:57:51 -1867.007841 11.177612 BFGS: 485 19:57:51 -1868.772214 11.258352 BFGS: 486 19:57:51 -1870.548044 11.337888 BFGS: 487 19:57:51 -1872.335244 11.416544 BFGS: 488 19:57:52 -1874.133491 11.493906 BFGS: 489 19:57:52 -1875.943215 11.575644 BFGS: 490 19:57:52 -1877.764566 11.650253 BFGS: 491 19:57:53 -1879.596572 11.724861 BFGS: 492 19:57:53 -1881.437780 11.795780 BFGS: 493 19:57:53 -1883.289428 11.869947 BFGS: 494 19:57:53 -1885.150470 11.938585 BFGS: 495 19:57:53 -1887.021355 12.009369 BFGS: 496 19:57:54 -1888.900153 12.073727 BFGS: 497 19:57:54 -1890.787744 12.137316 BFGS: 498 19:57:54 -1892.683093 12.198118 BFGS: 499 19:57:54 -1894.586400 12.260765 BFGS: 500 19:57:55 -1896.498986 12.321378 BFGS: 501 19:57:55 -1898.417972 12.379164 BFGS: 502 19:57:55 -1900.344139 12.440627 BFGS: 503 19:57:55 -1902.277677 12.492322 BFGS: 504 19:57:55 -1904.217306 12.544537 BFGS: 505 19:57:56 -1906.162527 12.593177 BFGS: 506 19:57:56 -1908.114501 12.643137 BFGS: 507 19:57:56 -1910.071586 12.690035 BFGS: 508 19:57:57 -1912.034824 12.731592 BFGS: 509 19:57:57 -1914.002414 12.770820 BFGS: 510 19:57:57 -1915.974319 12.812976 BFGS: 511 19:57:58 -1917.952670 12.849604 BFGS: 512 19:57:58 -1919.934377 12.883916 BFGS: 513 19:57:58 -1921.919343 12.918047 BFGS: 514 19:57:59 -1923.908439 12.948548 BFGS: 515 19:57:59 -1925.902230 12.979296 BFGS: 516 19:57:59 -1927.899720 13.008046 BFGS: 517 19:58:00 -1929.902457 13.037530 BFGS: 518 19:58:00 -1931.909986 13.068467 BFGS: 519 19:58:00 -1933.924434 13.097806 BFGS: 520 19:58:00 -1935.946087 13.130745 BFGS: 521 19:58:01 -1937.976536 13.163872 BFGS: 522 19:58:01 -1940.018812 13.201669 BFGS: 523 19:58:01 -1942.071809 13.237357 BFGS: 524 19:58:01 -1944.139640 13.279815 BFGS: 525 19:58:01 -1946.222052 13.318353 BFGS: 526 19:58:02 -1948.323064 13.356721 BFGS: 527 19:58:02 -1950.442235 13.395987 BFGS: 528 19:58:02 -1952.582820 13.436898 BFGS: 529 19:58:03 -1954.745592 13.477258 BFGS: 530 19:58:03 -1956.933326 13.524715 BFGS: 531 19:58:03 -1959.142333 13.562854 BFGS: 532 19:58:03 -1961.377927 13.602409 BFGS: 533 19:58:04 -1963.640578 13.644693 BFGS: 534 19:58:04 -1965.928640 13.684410 BFGS: 535 19:58:04 -1968.239935 13.717998 BFGS: 536 19:58:04 -1970.576619 13.749560 BFGS: 537 19:58:04 -1972.945460 13.782422 BFGS: 538 19:58:05 -1975.349763 13.816964 BFGS: 539 19:58:05 -1977.786775 13.851318 BFGS: 540 19:58:05 -1980.251355 13.886109 BFGS: 541 19:58:05 -1982.742155 13.918471 BFGS: 542 19:58:05 -1985.277002 13.948711 BFGS: 543 19:58:06 -1987.867258 13.985371 BFGS: 544 19:58:06 -1990.507730 14.027621 BFGS: 545 19:58:06 -1993.192446 14.068378 BFGS: 546 19:58:06 -1995.913960 14.103067 BFGS: 547 19:58:06 -1998.704088 14.142493 BFGS: 548 19:58:07 -2001.551066 14.185092 BFGS: 549 19:58:07 -2004.458303 14.226321 BFGS: 550 19:58:07 -2007.390015 14.261587 BFGS: 551 19:58:07 -2010.397828 14.297153 BFGS: 552 19:58:07 -2013.270090 14.296576 BFGS: 553 19:58:07 -2016.241094 14.312188 BFGS: 554 19:58:08 -2019.134829 14.293743 BFGS: 555 19:58:08 -2021.930286 14.242750 BFGS: 556 19:58:08 -2024.632852 14.168984 BFGS: 557 19:58:08 -2027.250241 14.076115 BFGS: 558 19:58:08 -2029.792811 13.970896 BFGS: 559 19:58:09 -2032.274249 13.858148 BFGS: 560 19:58:09 -2034.691013 13.728628 BFGS: 561 19:58:09 -2037.055532 13.591264 BFGS: 562 19:58:09 -2039.371329 13.447127 BFGS: 563 19:58:09 -2041.643570 13.303750 BFGS: 564 19:58:09 -2043.874512 13.149444 BFGS: 565 19:58:10 -2046.066225 12.996894 BFGS: 566 19:58:10 -2048.225985 12.837573 BFGS: 567 19:58:10 -2050.342929 12.670725 BFGS: 568 19:58:11 -2052.429252 12.502450 BFGS: 569 19:58:11 -2054.479005 12.332782 BFGS: 570 19:58:11 -2056.497263 12.158676 BFGS: 571 19:58:11 -2058.481362 11.985862 BFGS: 572 19:58:12 -2060.427254 11.804783 BFGS: 573 19:58:12 -2062.354970 11.623254 BFGS: 574 19:58:12 -2064.236055 11.432456 BFGS: 575 19:58:13 -2066.094880 11.243337 BFGS: 576 19:58:13 -2067.912862 11.047342 BFGS: 577 19:58:13 -2069.704181 10.851112 BFGS: 578 19:58:13 -2071.457198 10.651257 BFGS: 579 19:58:13 -2073.185393 10.450040 BFGS: 580 19:58:14 -2074.869619 10.240467 BFGS: 581 19:58:14 -2076.528368 10.034343 BFGS: 582 19:58:14 -2078.148597 9.823260 BFGS: 583 19:58:14 -2079.735972 9.606661 BFGS: 584 19:58:15 -2081.285791 9.385224 BFGS: 585 19:58:15 -2082.802821 9.166546 BFGS: 586 19:58:15 -2084.280689 8.938356 BFGS: 587 19:58:16 -2085.727092 8.711624 BFGS: 588 19:58:16 -2087.134147 8.479936 BFGS: 589 19:58:16 -2088.506770 8.244198 BFGS: 590 19:58:16 -2089.836455 8.006829 BFGS: 591 19:58:16 -2091.133447 7.770033 BFGS: 592 19:58:17 -2092.390177 7.529316 BFGS: 593 19:58:17 -2093.614052 7.281718 BFGS: 594 19:58:17 -2094.788725 7.027243 BFGS: 595 19:58:17 -2095.935546 6.774443 BFGS: 596 19:58:17 -2097.026816 6.510943 BFGS: 597 19:58:18 -2098.096337 6.255521 BFGS: 598 19:58:18 -2099.101917 5.988710 BFGS: 599 19:58:18 -2100.093415 5.732602 BFGS: 600 19:58:18 -2101.014411 5.448275 BFGS: 601 19:58:19 -2101.919132 5.186224 BFGS: 602 19:58:19 -2102.758515 4.904224 BFGS: 603 19:58:19 -2103.569215 4.627663 BFGS: 604 19:58:19 -2104.326634 4.338425 BFGS: 605 19:58:20 -2105.047424 4.058304 BFGS: 606 19:58:20 -2105.720313 3.767062 BFGS: 607 19:58:20 -2106.348284 3.475748 BFGS: 608 19:58:20 -2106.930282 3.186345 BFGS: 609 19:58:20 -2107.464596 2.888626 BFGS: 610 19:58:20 -2107.956601 2.595971 BFGS: 611 19:58:21 -2108.396377 2.297656 BFGS: 612 19:58:21 -2108.796468 2.009950 BFGS: 613 19:58:21 -2109.139193 1.700104 BFGS: 614 19:58:22 -2109.444141 1.407000 BFGS: 615 19:58:22 -2109.688816 1.090636 BFGS: 616 19:58:22 -2109.893269 0.803291 BFGS: 617 19:58:23 -2110.038870 0.485247 BFGS: 618 19:58:23 -2110.138265 0.274938 BFGS: 619 19:58:23 -2110.181066 0.159806 BFGS: 620 19:58:24 -2110.186410 0.168138 BFGS: 621 19:58:24 -2110.189854 0.139153 BFGS: 622 19:58:24 -2110.194002 0.090875 BFGS: 623 19:58:24 -2110.194759 0.031128 BFGS: 624 19:58:24 -2110.194877 0.021041 BFGS: 625 19:58:25 -2110.194936 0.019480 BFGS: 626 19:58:25 -2110.194975 0.007969 BFGS: 627 19:58:26 -2110.194979 0.005097 BFGS: 628 19:58:26 -2110.194980 0.001464 BFGS: 629 19:58:26 -2110.194980 0.000738 BFGS: 630 19:58:27 -2110.194980 0.000222 BFGS: 631 19:58:27 -2110.194980 0.000081 BFGS: 632 19:58:27 -2110.194980 0.000024 BFGS: 633 19:58:28 -2110.194980 0.000007 BFGS: 634 19:58:28 -2110.194980 0.000002 BFGS: 635 19:58:28 -2110.194980 0.000001 BFGS: 636 19:58:28 -2110.194980 0.000000 BFGS: 637 19:58:29 -2110.194980 0.000000 BFGS: 638 19:58:29 -2110.194980 0.000000 BFGS: 639 19:58:29 -2110.194980 0.000000 Minimization converged after 639 steps. Maximum force component: 7.935191676451625e-09 eV/Angstrom Maximum stress component: 1.1449471226978367e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.66708302 0.89988171 0.26013157] [0.33291698 0.10011829 0.26013157] [0.33291698 0.89988171 0.73986843] [0.66708302 0.10011829 0.73986843] [0.26013157 0.66708302 0.89988171] [0.26013157 0.33291698 0.10011829] [0.73986843 0.33291698 0.89988171] [0.73986843 0.66708302 0.10011829] [0.89988171 0.26013157 0.66708302] [0.10011829 0.26013157 0.33291698] [0.89988171 0.73986843 0.33291698] [0.10011829 0.73986843 0.66708302] [0.39988171 0.16708302 0.76013157] [0.60011829 0.83291698 0.76013157] [0.39988171 0.83291698 0.23986843] [0.60011829 0.16708302 0.23986843] [0.16708302 0.76013157 0.39988171] [0.83291698 0.76013157 0.60011829] [0.83291698 0.23986843 0.39988171] [0.16708302 0.23986843 0.60011829] [0.76013157 0.39988171 0.16708302] [0.76013157 0.60011829 0.83291698] [0.23986843 0.39988171 0.83291698] [0.23986843 0.60011829 0.16708302] [0.04876419 0.83871886 0.29187389] [0.95123581 0.16128114 0.29187389] [0.95123581 0.83871886 0.70812611] [0.04876419 0.16128114 0.70812611] [0.29187389 0.04876419 0.83871886] [0.29187389 0.95123581 0.16128114] [0.70812611 0.95123581 0.83871886] [0.70812611 0.04876419 0.16128114] [0.83871886 0.29187389 0.04876419] [0.16128114 0.29187389 0.95123581] [0.83871886 0.70812611 0.95123581] [0.16128114 0.70812611 0.04876419] [0.33871886 0.54876419 0.79187389] [0.66128114 0.45123581 0.79187389] [0.33871886 0.45123581 0.20812611] [0.66128114 0.54876419 0.20812611] [0.54876419 0.79187389 0.33871886] [0.45123581 0.79187389 0.66128114] [0.45123581 0.20812611 0.33871886] [0.54876419 0.20812611 0.66128114] [0.79187389 0.33871886 0.54876419] [0.79187389 0.66128114 0.45123581] [0.20812611 0.33871886 0.45123581] [0.20812611 0.66128114 0.54876419] [0.9538069 0.91436276 0.20357214] [0.0461931 0.08563724 0.20357214] [0.0461931 0.91436276 0.79642786] [0.9538069 0.08563724 0.79642786] [0.20357214 0.9538069 0.91436276] [0.20357214 0.0461931 0.08563724] [0.79642786 0.0461931 0.91436276] [0.79642786 0.9538069 0.08563724] [0.91436276 0.20357214 0.9538069 ] [0.08563724 0.20357214 0.0461931 ] [0.91436276 0.79642786 0.0461931 ] [0.08563724 0.79642786 0.9538069 ] [0.41436276 0.4538069 0.70357214] [0.58563724 0.5461931 0.70357214] [0.41436276 0.5461931 0.29642786] [0.58563724 0.4538069 0.29642786] [0.4538069 0.70357214 0.41436276] [0.5461931 0.70357214 0.58563724] [0.5461931 0.29642786 0.41436276] [0.4538069 0.29642786 0.58563724] [0.70357214 0.41436276 0.4538069 ] [0.70357214 0.58563724 0.5461931 ] [0.29642786 0.41436276 0.5461931 ] [0.29642786 0.58563724 0.4538069 ] [0.66531034 0.74336728 0.4251612 ] [0.33468966 0.25663272 0.4251612 ] [0.33468966 0.74336728 0.5748388 ] [0.66531034 0.25663272 0.5748388 ] [0.4251612 0.66531034 0.74336728] [0.4251612 0.33468966 0.25663272] [0.5748388 0.33468966 0.74336728] [0.5748388 0.66531034 0.25663272] [0.74336728 0.4251612 0.66531034] [0.25663272 0.4251612 0.33468966] [0.74336728 0.5748388 0.33468966] [0.25663272 0.5748388 0.66531034] [0.24336728 0.16531034 0.9251612 ] [0.75663272 0.83468966 0.9251612 ] [0.24336728 0.83468966 0.0748388 ] [0.75663272 0.16531034 0.0748388 ] [0.16531034 0.9251612 0.24336728] [0.83468966 0.9251612 0.75663272] [0.83468966 0.0748388 0.24336728] [0.16531034 0.0748388 0.75663272] [0.9251612 0.24336728 0.16531034] [0.9251612 0.75663272 0.83468966] [0.0748388 0.24336728 0.83468966] [0.0748388 0.75663272 0.16531034]] cellpar = Cell([[6.31293066082032, -1.9680135279144155e-32, -1.0283502305854582e-33], [-6.353306418416034e-33, 6.31293066082032, 5.007402062082279e-19], [1.041931758989561e-33, 5.00740206208233e-19, 6.31293066082032]]) forces = [[ 1.40166712e-09 -9.85056224e-10 7.54087416e-10] [-1.40166712e-09 9.85056224e-10 7.54087416e-10] [-1.40166712e-09 -9.85056224e-10 -7.54087416e-10] [ 1.40166712e-09 9.85056224e-10 -7.54087416e-10] [ 7.54087416e-10 1.40166712e-09 -9.85056224e-10] [ 7.54087416e-10 -1.40166712e-09 9.85056224e-10] [-7.54087416e-10 -1.40166712e-09 -9.85056224e-10] [-7.54087416e-10 1.40166712e-09 9.85056224e-10] [-9.85056224e-10 7.54087416e-10 1.40166712e-09] [ 9.85056224e-10 7.54087416e-10 -1.40166712e-09] [-9.85056224e-10 -7.54087416e-10 -1.40166712e-09] [ 9.85056224e-10 -7.54087416e-10 1.40166712e-09] [-9.85056224e-10 1.40166712e-09 7.54087416e-10] [ 9.85056224e-10 -1.40166712e-09 7.54087416e-10] [-9.85056224e-10 -1.40166712e-09 -7.54087416e-10] [ 9.85056224e-10 1.40166712e-09 -7.54087416e-10] [ 1.40166712e-09 7.54087416e-10 -9.85056224e-10] [-1.40166712e-09 7.54087416e-10 9.85056224e-10] [-1.40166712e-09 -7.54087416e-10 -9.85056224e-10] [ 1.40166712e-09 -7.54087416e-10 9.85056224e-10] [ 7.54087416e-10 -9.85056224e-10 1.40166712e-09] [ 7.54087416e-10 9.85056224e-10 -1.40166712e-09] [-7.54087416e-10 -9.85056224e-10 -1.40166712e-09] [-7.54087416e-10 9.85056224e-10 1.40166712e-09] [-4.78309031e-09 2.09495819e-09 -4.55517006e-11] [ 4.78309031e-09 -2.09495819e-09 -4.55517006e-11] [ 4.78309031e-09 2.09495819e-09 4.55517006e-11] [-4.78309031e-09 -2.09495819e-09 4.55517006e-11] [-4.55517006e-11 -4.78309031e-09 2.09495819e-09] [-4.55517006e-11 4.78309031e-09 -2.09495819e-09] [ 4.55517006e-11 4.78309031e-09 2.09495819e-09] [ 4.55517006e-11 -4.78309031e-09 -2.09495819e-09] [ 2.09495819e-09 -4.55517006e-11 -4.78309031e-09] [-2.09495819e-09 -4.55517006e-11 4.78309031e-09] [ 2.09495819e-09 4.55517006e-11 4.78309031e-09] [-2.09495819e-09 4.55517006e-11 -4.78309031e-09] [ 2.09495819e-09 -4.78309031e-09 -4.55517006e-11] [-2.09495819e-09 4.78309031e-09 -4.55517006e-11] [ 2.09495819e-09 4.78309031e-09 4.55517006e-11] [-2.09495819e-09 -4.78309031e-09 4.55517006e-11] [-4.78309031e-09 -4.55517006e-11 2.09495819e-09] [ 4.78309031e-09 -4.55517006e-11 -2.09495819e-09] [ 4.78309031e-09 4.55517006e-11 2.09495819e-09] [-4.78309031e-09 4.55517006e-11 -2.09495819e-09] [-4.55517006e-11 2.09495819e-09 -4.78309031e-09] [-4.55517006e-11 -2.09495819e-09 4.78309031e-09] [ 4.55517006e-11 2.09495819e-09 4.78309031e-09] [ 4.55517006e-11 -2.09495819e-09 -4.78309031e-09] [-5.77944663e-09 -4.83794199e-09 -7.93519168e-09] [ 5.77944663e-09 4.83794199e-09 -7.93519168e-09] [ 5.77944663e-09 -4.83794199e-09 7.93519168e-09] [-5.77944663e-09 4.83794199e-09 7.93519168e-09] [-7.93519168e-09 -5.77944663e-09 -4.83794199e-09] [-7.93519168e-09 5.77944663e-09 4.83794199e-09] [ 7.93519168e-09 5.77944663e-09 -4.83794199e-09] [ 7.93519168e-09 -5.77944663e-09 4.83794199e-09] [-4.83794199e-09 -7.93519168e-09 -5.77944663e-09] [ 4.83794199e-09 -7.93519168e-09 5.77944663e-09] [-4.83794199e-09 7.93519168e-09 5.77944663e-09] [ 4.83794199e-09 7.93519168e-09 -5.77944663e-09] [-4.83794199e-09 -5.77944663e-09 -7.93519168e-09] [ 4.83794199e-09 5.77944663e-09 -7.93519168e-09] [-4.83794199e-09 5.77944663e-09 7.93519168e-09] [ 4.83794199e-09 -5.77944663e-09 7.93519168e-09] [-5.77944663e-09 -7.93519168e-09 -4.83794199e-09] [ 5.77944663e-09 -7.93519168e-09 4.83794199e-09] [ 5.77944663e-09 7.93519168e-09 -4.83794199e-09] [-5.77944663e-09 7.93519168e-09 4.83794199e-09] [-7.93519168e-09 -4.83794199e-09 -5.77944663e-09] [-7.93519168e-09 4.83794199e-09 5.77944663e-09] [ 7.93519168e-09 -4.83794199e-09 5.77944663e-09] [ 7.93519168e-09 4.83794199e-09 -5.77944663e-09] [ 3.00175108e-09 2.13679430e-09 3.87860375e-09] [-3.00175108e-09 -2.13679430e-09 3.87860375e-09] [-3.00175108e-09 2.13679430e-09 -3.87860375e-09] [ 3.00175108e-09 -2.13679430e-09 -3.87860375e-09] [ 3.87860375e-09 3.00175108e-09 2.13679430e-09] [ 3.87860375e-09 -3.00175108e-09 -2.13679430e-09] [-3.87860375e-09 -3.00175108e-09 2.13679430e-09] [-3.87860375e-09 3.00175108e-09 -2.13679430e-09] [ 2.13679430e-09 3.87860375e-09 3.00175108e-09] [-2.13679430e-09 3.87860375e-09 -3.00175108e-09] [ 2.13679430e-09 -3.87860375e-09 -3.00175108e-09] [-2.13679430e-09 -3.87860375e-09 3.00175108e-09] [ 2.13679430e-09 3.00175108e-09 3.87860375e-09] [-2.13679430e-09 -3.00175108e-09 3.87860375e-09] [ 2.13679430e-09 -3.00175108e-09 -3.87860375e-09] [-2.13679430e-09 3.00175108e-09 -3.87860375e-09] [ 3.00175108e-09 3.87860375e-09 2.13679430e-09] [-3.00175108e-09 3.87860375e-09 -2.13679430e-09] [-3.00175108e-09 -3.87860375e-09 2.13679430e-09] [ 3.00175108e-09 -3.87860375e-09 -2.13679430e-09] [ 3.87860375e-09 2.13679430e-09 3.00175108e-09] [ 3.87860375e-09 -2.13679430e-09 -3.00175108e-09] [-3.87860375e-09 2.13679430e-09 -3.00175108e-09] [-3.87860375e-09 -2.13679430e-09 3.00175108e-09]] stress = [-1.14494712e-10 -1.14494712e-10 -1.14494712e-10 2.63136843e-29 -7.61037634e-60 2.19300368e-59] energy per atom = -21.981197710500656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0