element(s): ['B', 'H', 'N'] AFLOW prototype label: A6B10C_cF136_202_h_fh_c Parameter names: ['a', 'x2', 'y3', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.0007', '0.19575725', '0.63104313', '0.41936728', '0.72466662', '0.36272626'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.13104313 0.91936728] [0.19575725 0.19575725 0.19575725] [0. 0.22466662 0.86272626] [0.25 0.25 0.25 ]] spacegroup = 202 cell = [[11.0007, 0, 0], [0, 11.0007, 0], [0, 0, 11.0007]] ========================================= Step Time Energy fmax BFGS: 0 17:47:17 -773.389411 6.287977 BFGS: 1 17:47:20 -791.953303 17.341947 BFGS: 2 17:47:22 -809.579730 9.009870 BFGS: 3 17:47:24 -811.487866 8.377508 BFGS: 4 17:47:27 -816.013919 2.053893 BFGS: 5 17:47:29 -816.276475 0.440735 BFGS: 6 17:47:31 -816.292546 0.315532 BFGS: 7 17:47:33 -816.302259 0.340985 BFGS: 8 17:47:35 -816.315752 0.390421 BFGS: 9 17:47:37 -816.358709 0.444770 BFGS: 10 17:47:39 -816.402607 0.476472 BFGS: 11 17:47:41 -816.448745 0.498173 BFGS: 12 17:47:43 -816.496568 0.515199 BFGS: 13 17:47:44 -816.545613 0.529567 BFGS: 14 17:47:45 -816.595564 0.542299 BFGS: 15 17:47:49 -816.646195 0.553976 BFGS: 16 17:47:53 -816.697340 0.564961 BFGS: 17 17:47:57 -816.748869 0.575494 BFGS: 18 17:48:01 -816.800679 0.585738 BFGS: 19 17:48:03 -816.852693 0.595804 BFGS: 20 17:48:05 -816.904855 0.605763 BFGS: 21 17:48:07 -816.957127 0.615659 BFGS: 22 17:48:09 -817.009482 0.637176 BFGS: 23 17:48:11 -817.061904 0.660787 BFGS: 24 17:48:12 -817.114378 0.684378 BFGS: 25 17:48:14 -817.166893 0.707953 BFGS: 26 17:48:15 -817.219440 0.731513 BFGS: 27 17:48:16 -817.272011 0.755057 BFGS: 28 17:48:18 -817.324599 0.778583 BFGS: 29 17:48:20 -817.377198 0.802089 BFGS: 30 17:48:22 -817.429802 0.825569 BFGS: 31 17:48:24 -817.482404 0.849020 BFGS: 32 17:48:25 -817.535001 0.872438 BFGS: 33 17:48:26 -817.587589 0.895817 BFGS: 34 17:48:27 -817.640162 0.919153 BFGS: 35 17:48:29 -817.692718 0.942439 BFGS: 36 17:48:30 -817.745708 0.955790 BFGS: 37 17:48:31 -817.800065 0.983402 BFGS: 38 17:48:32 -817.854265 1.008229 BFGS: 39 17:48:35 -817.908405 1.031995 BFGS: 40 17:48:38 -817.962510 1.055340 BFGS: 41 17:48:40 -818.016586 1.078490 BFGS: 42 17:48:42 -818.070634 1.101521 BFGS: 43 17:48:44 -818.124654 1.124453 BFGS: 44 17:48:45 -818.178696 1.147292 BFGS: 45 17:48:46 -818.233469 1.169741 BFGS: 46 17:48:48 -818.288220 1.192541 BFGS: 47 17:48:49 -818.342945 1.215117 BFGS: 48 17:48:50 -818.398795 1.235973 BFGS: 49 17:48:52 -818.455693 1.258721 BFGS: 50 17:48:53 -818.512536 1.281157 BFGS: 51 17:48:55 -818.569351 1.303404 BFGS: 52 17:48:56 -818.626146 1.325514 BFGS: 53 17:48:57 -818.682921 1.347508 BFGS: 54 17:48:59 -818.739680 1.369390 BFGS: 55 17:49:01 -818.796425 1.391163 BFGS: 56 17:49:03 -818.853156 1.412827 BFGS: 57 17:49:05 -818.909878 1.434380 BFGS: 58 17:49:08 -818.966590 1.455825 BFGS: 59 17:49:10 -819.023297 1.477161 BFGS: 60 17:49:13 -819.079999 1.498391 BFGS: 61 17:49:15 -819.136698 1.519515 BFGS: 62 17:49:17 -819.193397 1.540536 BFGS: 63 17:49:20 -819.250096 1.561457 BFGS: 64 17:49:21 -819.306799 1.582278 BFGS: 65 17:49:23 -819.363506 1.603005 BFGS: 66 17:49:25 -819.420220 1.623640 BFGS: 67 17:49:26 -819.476940 1.644186 BFGS: 68 17:49:28 -819.533668 1.664649 BFGS: 69 17:49:30 -819.590406 1.685032 BFGS: 70 17:49:31 -819.647153 1.705340 BFGS: 71 17:49:32 -819.704006 1.725579 BFGS: 72 17:49:33 -819.761638 1.744224 BFGS: 73 17:49:34 -819.819302 1.763748 BFGS: 74 17:49:36 -819.877399 1.783433 BFGS: 75 17:49:37 -819.935964 1.801869 BFGS: 76 17:49:38 -819.994545 1.820748 BFGS: 77 17:49:39 -820.053133 1.839816 BFGS: 78 17:49:40 -820.111718 1.859140 BFGS: 79 17:49:41 -820.170279 1.878285 BFGS: 80 17:49:42 -820.228790 1.897133 BFGS: 81 17:49:44 -820.287218 1.915662 BFGS: 82 17:49:46 -820.345516 1.933899 BFGS: 83 17:49:48 -820.403616 1.951909 BFGS: 84 17:49:50 -820.461431 1.969781 BFGS: 85 17:49:53 -820.518843 1.987635 BFGS: 86 17:49:55 -820.575701 2.005618 BFGS: 87 17:49:57 -820.631810 2.023913 BFGS: 88 17:50:00 -820.686922 2.042747 BFGS: 89 17:50:03 -820.740719 2.062412 BFGS: 90 17:50:05 -820.792819 2.083273 BFGS: 91 17:50:08 -820.842800 2.105794 BFGS: 92 17:50:10 -820.890343 2.130507 BFGS: 93 17:50:12 -820.935629 2.157847 BFGS: 94 17:50:13 -820.979796 2.187725 BFGS: 95 17:50:15 -821.023867 2.219323 BFGS: 96 17:50:17 -821.067819 2.251816 BFGS: 97 17:50:19 -821.111694 2.284726 BFGS: 98 17:50:21 -821.155495 2.317739 BFGS: 99 17:50:23 -821.199225 2.350654 BFGS: 100 17:50:24 -821.242883 2.383338 BFGS: 101 17:50:26 -821.286470 2.415708 BFGS: 102 17:50:28 -821.329993 2.447710 BFGS: 103 17:50:29 -821.374183 2.469500 BFGS: 104 17:50:32 -821.420437 2.500983 BFGS: 105 17:50:34 -821.465740 2.531593 BFGS: 106 17:50:35 -821.510932 2.561634 BFGS: 107 17:50:37 -821.556139 2.591160 BFGS: 108 17:50:38 -821.601357 2.620209 BFGS: 109 17:50:39 -821.646607 2.648817 BFGS: 110 17:50:40 -821.691906 2.677011 BFGS: 111 17:50:41 -821.737275 2.704809 BFGS: 112 17:50:42 -821.782737 2.732223 BFGS: 113 17:50:44 -821.828318 2.759263 BFGS: 114 17:50:46 -821.874045 2.785937 BFGS: 115 17:50:48 -821.919950 2.812252 BFGS: 116 17:50:50 -821.966069 2.838211 BFGS: 117 17:50:52 -822.012444 2.863820 BFGS: 118 17:50:53 -822.059122 2.889081 BFGS: 119 17:50:55 -822.106160 2.913995 BFGS: 120 17:50:56 -822.153623 2.938564 BFGS: 121 17:50:57 -822.201593 2.962784 BFGS: 122 17:50:59 -822.250169 2.986651 BFGS: 123 17:51:01 -822.299475 3.010157 BFGS: 124 17:51:03 -822.349670 3.033289 BFGS: 125 17:51:05 -822.401567 3.056027 BFGS: 126 17:51:08 -822.480827 3.092247 BFGS: 127 17:51:10 -822.555909 3.121212 BFGS: 128 17:51:13 -822.631086 3.150235 BFGS: 129 17:51:17 -822.706265 3.179016 BFGS: 130 17:51:19 -822.781451 3.207553 BFGS: 131 17:51:21 -822.856652 3.235846 BFGS: 132 17:51:24 -822.931878 3.263895 BFGS: 133 17:51:26 -823.007139 3.291700 BFGS: 134 17:51:28 -823.082445 3.319262 BFGS: 135 17:51:30 -823.157809 3.346581 BFGS: 136 17:51:31 -823.233241 3.373658 BFGS: 137 17:51:33 -823.308753 3.400492 BFGS: 138 17:51:34 -823.384528 3.427084 BFGS: 139 17:51:35 -823.461591 3.452721 BFGS: 140 17:51:37 -823.538347 3.478510 BFGS: 141 17:51:39 -823.615058 3.504218 BFGS: 142 17:51:41 -823.691832 3.529753 BFGS: 143 17:51:43 -823.768717 3.555081 BFGS: 144 17:51:45 -823.845741 3.580186 BFGS: 145 17:51:47 -823.922921 3.605064 BFGS: 146 17:51:48 -824.000271 3.629710 BFGS: 147 17:51:50 -824.077801 3.654125 BFGS: 148 17:51:52 -824.155522 3.678310 BFGS: 149 17:51:53 -824.233443 3.702263 BFGS: 150 17:51:55 -824.311573 3.725987 BFGS: 151 17:51:57 -824.389922 3.749483 BFGS: 152 17:52:00 -824.468499 3.772752 BFGS: 153 17:52:03 -824.547311 3.795794 BFGS: 154 17:52:05 -824.626367 3.818612 BFGS: 155 17:52:08 -824.705676 3.841206 BFGS: 156 17:52:10 -824.785246 3.863577 BFGS: 157 17:52:12 -824.865084 3.885728 BFGS: 158 17:52:14 -824.945198 3.907659 BFGS: 159 17:52:16 -825.025596 3.929371 BFGS: 160 17:52:19 -825.106285 3.950867 BFGS: 161 17:52:21 -825.187274 3.972147 BFGS: 162 17:52:23 -825.268568 3.993213 BFGS: 163 17:52:24 -825.350175 4.014066 BFGS: 164 17:52:25 -825.432102 4.034707 BFGS: 165 17:52:26 -825.514355 4.055139 BFGS: 166 17:52:27 -825.596942 4.075362 BFGS: 167 17:52:28 -825.679868 4.095377 BFGS: 168 17:52:29 -825.763140 4.115187 BFGS: 169 17:52:30 -825.846765 4.134793 BFGS: 170 17:52:31 -825.930748 4.154195 BFGS: 171 17:52:33 -826.015096 4.173396 BFGS: 172 17:52:36 -826.099814 4.192397 BFGS: 173 17:52:39 -826.184908 4.211199 BFGS: 174 17:52:43 -826.270384 4.229805 BFGS: 175 17:52:46 -826.356247 4.248214 BFGS: 176 17:52:48 -826.442502 4.266429 BFGS: 177 17:52:50 -826.529156 4.284451 BFGS: 178 17:52:52 -826.616213 4.302282 BFGS: 179 17:52:53 -826.703678 4.319923 BFGS: 180 17:52:55 -826.792209 4.337375 BFGS: 181 17:52:56 -826.883087 4.353486 BFGS: 182 17:52:59 -826.973300 4.370295 BFGS: 183 17:53:01 -827.063773 4.387069 BFGS: 184 17:53:03 -827.154653 4.403689 BFGS: 185 17:53:05 -827.245965 4.420135 BFGS: 186 17:53:09 -827.337715 4.436406 BFGS: 187 17:53:13 -827.429909 4.452502 BFGS: 188 17:53:17 -827.522549 4.468424 BFGS: 189 17:53:21 -827.615640 4.484172 BFGS: 190 17:53:24 -827.709186 4.499747 BFGS: 191 17:53:27 -827.803191 4.515152 BFGS: 192 17:53:30 -827.897660 4.530386 BFGS: 193 17:53:33 -827.992597 4.545451 BFGS: 194 17:53:36 -828.088004 4.560349 BFGS: 195 17:53:38 -828.183888 4.575080 BFGS: 196 17:53:40 -828.280250 4.589646 BFGS: 197 17:53:42 -828.377096 4.604049 BFGS: 198 17:53:44 -828.474429 4.618289 BFGS: 199 17:53:47 -828.572252 4.632368 BFGS: 200 17:53:51 -828.670570 4.646287 BFGS: 201 17:53:54 -828.769386 4.660047 BFGS: 202 17:53:57 -828.868704 4.673650 BFGS: 203 17:54:00 -828.968528 4.687097 BFGS: 204 17:54:01 -829.068860 4.700390 BFGS: 205 17:54:04 -829.169705 4.713529 BFGS: 206 17:54:06 -829.271067 4.726515 BFGS: 207 17:54:08 -829.372948 4.739351 BFGS: 208 17:54:11 -829.475352 4.752037 BFGS: 209 17:54:13 -829.578282 4.764574 BFGS: 210 17:54:15 -829.681796 4.776964 BFGS: 211 17:54:17 -829.787204 4.788683 BFGS: 212 17:54:20 -829.892795 4.800596 BFGS: 213 17:54:22 -829.998875 4.812432 BFGS: 214 17:54:24 -830.105484 4.824154 BFGS: 215 17:54:26 -830.212634 4.835751 BFGS: 216 17:54:29 -830.320330 4.847220 BFGS: 217 17:54:30 -830.428577 4.858557 BFGS: 218 17:54:31 -830.537377 4.869762 BFGS: 219 17:54:32 -830.646736 4.880833 BFGS: 220 17:54:33 -830.756656 4.891773 BFGS: 221 17:54:34 -830.867142 4.902579 BFGS: 222 17:54:35 -830.978197 4.913254 BFGS: 223 17:54:35 -831.089824 4.923798 BFGS: 224 17:54:36 -831.202342 4.934212 BFGS: 225 17:54:38 -831.316150 4.944141 BFGS: 226 17:54:42 -831.430290 4.954188 BFGS: 227 17:54:45 -831.544984 4.964146 BFGS: 228 17:54:49 -831.660836 4.965473 BFGS: 229 17:54:53 -831.777935 4.976363 BFGS: 230 17:54:57 -831.896990 4.985800 BFGS: 231 17:55:00 -832.016623 4.995155 BFGS: 232 17:55:02 -832.136865 5.004396 BFGS: 233 17:55:04 -832.257715 5.013524 BFGS: 234 17:55:07 -832.379174 5.022539 BFGS: 235 17:55:10 -832.501246 5.031441 BFGS: 236 17:55:12 -832.623934 5.040229 BFGS: 237 17:55:15 -832.747242 5.048905 BFGS: 238 17:55:17 -832.871175 5.057467 BFGS: 239 17:55:19 -832.995735 5.065916 BFGS: 240 17:55:21 -833.120928 5.074253 BFGS: 241 17:55:21 -833.246756 5.082478 BFGS: 242 17:55:22 -833.373225 5.090592 BFGS: 243 17:55:23 -833.500338 5.098595 BFGS: 244 17:55:24 -833.628099 5.106489 BFGS: 245 17:55:25 -833.756512 5.114275 BFGS: 246 17:55:28 -833.885582 5.121952 BFGS: 247 17:55:31 -834.015313 5.129522 BFGS: 248 17:55:35 -834.145709 5.136985 BFGS: 249 17:55:38 -834.276774 5.144343 BFGS: 250 17:55:42 -834.408513 5.151595 BFGS: 251 17:55:45 -834.540929 5.158744 BFGS: 252 17:55:49 -834.674028 5.165789 BFGS: 253 17:55:52 -834.807814 5.172731 BFGS: 254 17:55:53 -834.942291 5.179572 BFGS: 255 17:55:54 -835.077464 5.186311 BFGS: 256 17:55:56 -835.213337 5.192950 BFGS: 257 17:55:58 -835.349915 5.199489 BFGS: 258 17:56:01 -835.487203 5.205929 BFGS: 259 17:56:03 -835.625205 5.212271 BFGS: 260 17:56:05 -835.763927 5.218515 BFGS: 261 17:56:07 -835.903372 5.224662 BFGS: 262 17:56:10 -836.043546 5.230713 BFGS: 263 17:56:12 -836.184454 5.236668 BFGS: 264 17:56:14 -836.326101 5.242529 BFGS: 265 17:56:16 -836.468491 5.248295 BFGS: 266 17:56:19 -836.611630 5.253968 BFGS: 267 17:56:21 -836.755523 5.259548 BFGS: 268 17:56:23 -836.900175 5.265035 BFGS: 269 17:56:25 -837.045591 5.270431 BFGS: 270 17:56:28 -837.191777 5.275736 BFGS: 271 17:56:30 -837.338738 5.280950 BFGS: 272 17:56:32 -837.486479 5.286075 BFGS: 273 17:56:35 -837.635006 5.291110 BFGS: 274 17:56:37 -837.784324 5.296057 BFGS: 275 17:56:39 -837.934439 5.300915 BFGS: 276 17:56:42 -838.085357 5.305686 BFGS: 277 17:56:44 -838.237083 5.310370 BFGS: 278 17:56:46 -838.389623 5.314968 BFGS: 279 17:56:48 -838.542982 5.319479 BFGS: 280 17:56:50 -838.697167 5.323906 BFGS: 281 17:56:53 -838.852184 5.328247 BFGS: 282 17:56:55 -839.008039 5.332505 BFGS: 283 17:56:57 -839.164737 5.336678 BFGS: 284 17:56:59 -839.322285 5.340768 BFGS: 285 17:57:02 -839.480689 5.344776 BFGS: 286 17:57:04 -839.639955 5.348701 BFGS: 287 17:57:06 -839.800089 5.352545 BFGS: 288 17:57:08 -839.961099 5.356307 BFGS: 289 17:57:10 -840.122990 5.359989 BFGS: 290 17:57:13 -840.285769 5.363590 BFGS: 291 17:57:15 -840.449442 5.367111 BFGS: 292 17:57:17 -840.614017 5.370552 BFGS: 293 17:57:19 -840.779500 5.373915 BFGS: 294 17:57:21 -840.945897 5.377199 BFGS: 295 17:57:23 -841.113216 5.388313 BFGS: 296 17:57:26 -841.281463 5.410962 BFGS: 297 17:57:28 -841.450646 5.433540 BFGS: 298 17:57:30 -841.620771 5.456047 BFGS: 299 17:57:33 -841.791846 5.478481 BFGS: 300 17:57:35 -841.963878 5.500841 BFGS: 301 17:57:37 -842.136875 5.523126 BFGS: 302 17:57:39 -842.310843 5.545335 BFGS: 303 17:57:42 -842.485790 5.567467 BFGS: 304 17:57:44 -842.661724 5.589521 BFGS: 305 17:57:46 -842.838652 5.611497 BFGS: 306 17:57:48 -843.016582 5.633392 BFGS: 307 17:57:51 -843.195521 5.655206 BFGS: 308 17:57:53 -843.375479 5.676938 BFGS: 309 17:57:55 -843.556461 5.698587 BFGS: 310 17:57:57 -843.738477 5.720152 BFGS: 311 17:57:59 -843.921535 5.741631 BFGS: 312 17:58:00 -844.105643 5.763025 BFGS: 313 17:58:01 -844.290808 5.784332 BFGS: 314 17:58:03 -844.477039 5.805550 BFGS: 315 17:58:04 -844.664346 5.826679 BFGS: 316 17:58:06 -844.852735 5.847718 BFGS: 317 17:58:09 -845.042217 5.868666 BFGS: 318 17:58:11 -845.232798 5.889522 BFGS: 319 17:58:14 -845.424489 5.910285 BFGS: 320 17:58:16 -845.617299 5.930954 BFGS: 321 17:58:18 -845.811235 5.951528 BFGS: 322 17:58:20 -846.006307 5.972005 BFGS: 323 17:58:22 -846.202524 5.992386 BFGS: 324 17:58:24 -846.399896 6.012669 BFGS: 325 17:58:26 -846.598432 6.032853 BFGS: 326 17:58:28 -846.798141 6.052937 BFGS: 327 17:58:30 -846.999476 6.074447 BFGS: 328 17:58:32 -847.203148 6.084343 BFGS: 329 17:58:34 -847.408433 6.106100 BFGS: 330 17:58:36 -847.614829 6.126757 BFGS: 331 17:58:38 -847.822446 6.146767 BFGS: 332 17:58:40 -848.031290 6.166457 BFGS: 333 17:58:42 -848.241378 6.185946 BFGS: 334 17:58:44 -848.452719 6.205286 BFGS: 335 17:58:46 -848.665325 6.224500 BFGS: 336 17:58:49 -848.879206 6.243595 BFGS: 337 17:58:53 -849.094373 6.262576 BFGS: 338 17:58:56 -849.310836 6.281443 BFGS: 339 17:58:59 -849.528608 6.300197 BFGS: 340 17:59:02 -849.747697 6.318837 BFGS: 341 17:59:04 -849.968117 6.337363 BFGS: 342 17:59:08 -850.189877 6.355774 BFGS: 343 17:59:11 -850.412990 6.374070 BFGS: 344 17:59:14 -850.637466 6.392250 BFGS: 345 17:59:18 -850.863318 6.410312 BFGS: 346 17:59:22 -851.090557 6.428257 BFGS: 347 17:59:27 -851.319727 6.443804 BFGS: 348 17:59:30 -851.550119 6.460486 BFGS: 349 17:59:33 -851.782415 6.476911 BFGS: 350 17:59:37 -852.016074 6.494104 BFGS: 351 17:59:41 -852.251204 6.511358 BFGS: 352 17:59:43 -852.487798 6.528588 BFGS: 353 17:59:47 -852.725873 6.545723 BFGS: 354 17:59:50 -852.965439 6.562739 BFGS: 355 17:59:52 -853.206510 6.579628 BFGS: 356 17:59:56 -853.449100 6.596387 BFGS: 357 17:59:59 -853.693221 6.613014 BFGS: 358 18:00:01 -853.938888 6.629510 BFGS: 359 18:00:03 -854.186115 6.645874 BFGS: 360 18:00:05 -854.434915 6.662108 BFGS: 361 18:00:07 -854.685303 6.678209 BFGS: 362 18:00:09 -854.937295 6.694180 BFGS: 363 18:00:12 -855.190904 6.710018 BFGS: 364 18:00:14 -855.446145 6.725725 BFGS: 365 18:00:16 -855.703035 6.741298 BFGS: 366 18:00:18 -855.961589 6.756739 BFGS: 367 18:00:20 -856.221823 6.772047 BFGS: 368 18:00:22 -856.483752 6.787220 BFGS: 369 18:00:24 -856.747394 6.802259 BFGS: 370 18:00:26 -857.012765 6.817162 BFGS: 371 18:00:28 -857.279882 6.831930 BFGS: 372 18:00:30 -857.548763 6.846562 BFGS: 373 18:00:32 -857.819424 6.861057 BFGS: 374 18:00:34 -858.091884 6.875414 BFGS: 375 18:00:36 -858.366162 6.889634 BFGS: 376 18:00:38 -858.642275 6.903714 BFGS: 377 18:00:41 -858.920244 6.917656 BFGS: 378 18:00:42 -859.200087 6.931458 BFGS: 379 18:00:44 -859.481824 6.945119 BFGS: 380 18:00:47 -859.765475 6.958640 BFGS: 381 18:00:49 -860.051062 6.972019 BFGS: 382 18:00:51 -860.338605 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18:11:00 -1867.398763 22.681355 BFGS: 1034 18:11:01 -1869.990951 22.884001 BFGS: 1035 18:11:01 -1872.586499 23.086505 BFGS: 1036 18:11:02 -1875.185250 23.288874 BFGS: 1037 18:11:03 -1877.788521 23.492932 BFGS: 1038 18:11:04 -1880.422071 23.694280 BFGS: 1039 18:11:04 -1883.051041 23.895569 BFGS: 1040 18:11:05 -1885.677619 24.096850 BFGS: 1041 18:11:06 -1888.303186 24.298136 BFGS: 1042 18:11:07 -1890.928604 24.499422 BFGS: 1043 18:11:07 -1893.555894 24.700842 BFGS: 1044 18:11:07 -1896.171193 24.900627 BFGS: 1045 18:11:08 -1898.789796 25.097348 BFGS: 1046 18:11:08 -1901.413498 25.297520 BFGS: 1047 18:11:09 -1904.037862 25.497486 BFGS: 1048 18:11:10 -1906.663431 25.697329 BFGS: 1049 18:11:10 -1909.290337 25.897079 BFGS: 1050 18:11:11 -1911.918538 26.096751 BFGS: 1051 18:11:11 -1914.548602 26.292993 BFGS: 1052 18:11:11 -1917.169018 26.493368 BFGS: 1053 18:11:12 -1919.793634 26.693479 BFGS: 1054 18:11:13 -1922.421138 26.893374 BFGS: 1055 18:11:13 -1925.052588 27.090675 BFGS: 1056 18:11:14 -1927.681890 27.290448 BFGS: 1057 18:11:15 -1930.313026 27.490116 BFGS: 1058 18:11:16 -1932.945036 27.689690 BFGS: 1059 18:11:17 -1935.577255 27.889193 BFGS: 1060 18:11:17 -1938.209168 28.088647 BFGS: 1061 18:11:18 -1940.840343 28.288072 BFGS: 1062 18:11:19 -1943.470397 28.487485 BFGS: 1063 18:11:20 -1946.098981 28.686897 BFGS: 1064 18:11:21 -1948.725766 28.886320 BFGS: 1065 18:11:21 -1951.350437 29.085763 BFGS: 1066 18:11:21 -1953.972688 29.285232 BFGS: 1067 18:11:22 -1956.592220 29.484734 BFGS: 1068 18:11:23 -1959.208734 29.684273 BFGS: 1069 18:11:23 -1961.821939 29.883854 BFGS: 1070 18:11:25 -1964.431539 30.083478 BFGS: 1071 18:11:25 -1967.037241 30.283149 BFGS: 1072 18:11:26 -1969.638753 30.482866 BFGS: 1073 18:11:26 -1972.235782 30.682630 BFGS: 1074 18:11:27 -1974.828032 30.882441 BFGS: 1075 18:11:28 -1977.415211 31.082295 BFGS: 1076 18:11:28 -1979.997022 31.282191 BFGS: 1077 18:11:29 -1982.573170 31.482125 BFGS: 1078 18:11:30 -1985.143360 31.682091 BFGS: 1079 18:11:31 -1987.707295 31.882084 BFGS: 1080 18:11:31 -1990.264678 32.082097 BFGS: 1081 18:11:32 -1992.815734 32.283012 BFGS: 1082 18:11:32 -1995.355051 32.482874 BFGS: 1083 18:11:33 -1997.890368 32.682937 BFGS: 1084 18:11:33 -2000.418833 32.883002 BFGS: 1085 18:11:33 -2002.939564 33.083022 BFGS: 1086 18:11:34 -2005.452939 33.287355 BFGS: 1087 18:11:34 -2007.949225 33.487481 BFGS: 1088 18:11:35 -2010.441706 33.687621 BFGS: 1089 18:11:36 -2012.926599 33.887589 BFGS: 1090 18:11:36 -2015.402769 34.087365 BFGS: 1091 18:11:37 -2017.869609 34.286947 BFGS: 1092 18:11:38 -2020.326653 34.486328 BFGS: 1093 18:11:39 -2022.774455 34.681973 BFGS: 1094 18:11:40 -2025.209067 34.879934 BFGS: 1095 18:11:40 -2027.620610 35.079828 BFGS: 1096 18:11:41 -2030.028795 35.279208 BFGS: 1097 18:11:42 -2032.428481 35.477981 BFGS: 1098 18:11:42 -2034.818130 35.676198 BFGS: 1099 18:11:43 -2037.196809 35.873893 BFGS: 1100 18:11:44 -2039.564253 36.072690 BFGS: 1101 18:11:45 -2041.917107 36.269263 BFGS: 1102 18:11:46 -2044.259539 36.465398 BFGS: 1103 18:11:47 -2046.588940 36.660960 BFGS: 1104 18:11:47 -2048.904856 36.855908 BFGS: 1105 18:11:48 -2051.206939 37.050200 BFGS: 1106 18:11:48 -2053.494864 37.243787 BFGS: 1107 18:11:49 -2055.768321 37.436616 BFGS: 1108 18:11:49 -2058.028933 37.628148 BFGS: 1109 18:11:50 -2060.270767 37.819975 BFGS: 1110 18:11:51 -2062.498113 38.010645 BFGS: 1111 18:11:52 -2064.711072 38.196074 BFGS: 1112 18:11:53 -2066.903840 38.384994 BFGS: 1113 18:11:53 -2069.083850 38.572545 BFGS: 1114 18:11:54 -2071.248533 38.758700 BFGS: 1115 18:11:55 -2073.398378 38.941044 BFGS: 1116 18:11:56 -2075.521850 39.125668 BFGS: 1117 18:11:57 -2077.632680 39.308312 BFGS: 1118 18:11:57 -2079.728331 39.489039 BFGS: 1119 18:11:58 -2081.807915 39.667859 BFGS: 1120 18:11:59 -2083.870664 39.844736 BFGS: 1121 18:12:00 -2085.916027 40.019605 BFGS: 1122 18:12:00 -2087.943585 40.192379 BFGS: 1123 18:12:00 -2089.953012 40.362950 BFGS: 1124 18:12:01 -2091.944405 40.535310 BFGS: 1125 18:12:02 -2093.909330 40.702098 BFGS: 1126 18:12:03 -2095.861459 40.865881 BFGS: 1127 18:12:04 -2097.794846 41.025411 BFGS: 1128 18:12:05 -2099.709919 41.183281 BFGS: 1129 18:12:05 -2101.606959 41.337945 BFGS: 1130 18:12:06 -2103.485133 41.489274 BFGS: 1131 18:12:07 -2105.345210 41.632370 BFGS: 1132 18:12:08 -2107.188619 41.778008 BFGS: 1133 18:12:08 -2109.003740 41.919084 BFGS: 1134 18:12:09 -2110.809943 42.055202 BFGS: 1135 18:12:09 -2112.587566 42.188398 BFGS: 1136 18:12:09 -2114.357559 42.319077 BFGS: 1137 18:12:10 -2116.094595 42.443721 BFGS: 1138 18:12:10 -2117.826122 42.561456 BFGS: 1139 18:12:11 -2119.538794 42.670316 BFGS: 1140 18:12:12 -2121.233290 42.776846 BFGS: 1141 18:12:13 -2122.915125 42.876321 BFGS: 1142 18:12:13 -2124.584688 42.972790 BFGS: 1143 18:12:14 -2126.237121 43.058276 BFGS: 1144 18:12:15 -2127.880462 43.135081 BFGS: 1145 18:12:16 -2129.510560 43.203563 BFGS: 1146 18:12:16 -2131.131501 43.262591 BFGS: 1147 18:12:17 -2132.744149 43.314564 BFGS: 1148 18:12:18 -2134.344886 43.353717 BFGS: 1149 18:12:18 -2135.945420 43.380975 BFGS: 1150 18:12:19 -2137.542029 43.396165 BFGS: 1151 18:12:20 -2139.140838 43.397396 BFGS: 1152 18:12:21 -2140.742731 43.384118 BFGS: 1153 18:12:22 -2142.353275 43.354495 BFGS: 1154 18:12:22 -2143.976818 43.312677 BFGS: 1155 18:12:23 -2145.606849 43.249540 BFGS: 1156 18:12:24 -2147.272256 43.161180 BFGS: 1157 18:12:25 -2148.960515 43.051898 BFGS: 1158 18:12:25 -2150.696211 42.913128 BFGS: 1159 18:12:26 -2152.474062 42.747210 BFGS: 1160 18:12:27 -2154.319424 42.545049 BFGS: 1161 18:12:28 -2156.232833 42.307341 BFGS: 1162 18:12:28 -2158.244509 42.023046 BFGS: 1163 18:12:29 -2160.361272 41.690985 BFGS: 1164 18:12:30 -2162.624295 41.294563 BFGS: 1165 18:12:31 -2165.041299 40.835412 BFGS: 1166 18:12:31 -2167.684857 40.284414 BFGS: 1167 18:12:32 -2170.568162 39.639280 BFGS: 1168 18:12:33 -2173.854161 38.834618 BFGS: 1169 18:12:34 -2177.550930 37.873048 BFGS: 1170 18:12:35 -2182.038452 36.599100 BFGS: 1171 18:12:35 -2187.319722 34.996141 BFGS: 1172 18:12:36 -2195.012663 32.306932 BFGS: 1173 18:12:36 -2206.373227 27.509560 BFGS: 1174 18:12:37 -2216.956926 22.050688 BFGS: 1175 18:12:37 -2222.789254 20.188193 BFGS: 1176 18:12:38 -2226.874811 19.190345 BFGS: 1177 18:12:38 -2231.358928 18.467034 BFGS: 1178 18:12:38 -2235.548391 17.885158 BFGS: 1179 18:12:39 -2239.914598 17.409192 BFGS: 1180 18:12:40 -2244.191192 16.986788 BFGS: 1181 18:12:41 -2248.484890 16.615475 BFGS: 1182 18:12:41 -2252.705093 16.276201 BFGS: 1183 18:12:42 -2256.865966 15.967753 BFGS: 1184 18:12:42 -2260.929808 15.679969 BFGS: 1185 18:12:42 -2264.921631 15.414341 BFGS: 1186 18:12:43 -2268.802152 15.167505 BFGS: 1187 18:12:44 -2272.569536 14.933611 BFGS: 1188 18:12:44 -2276.233206 14.714642 BFGS: 1189 18:12:44 -2279.788292 14.509938 BFGS: 1190 18:12:45 -2283.233083 14.319134 BFGS: 1191 18:12:46 -2286.568362 14.142356 BFGS: 1192 18:12:47 -2289.789524 13.978142 BFGS: 1193 18:12:47 -2292.901110 13.827191 BFGS: 1194 18:12:48 -2295.902044 13.690490 BFGS: 1195 18:12:49 -2298.793655 13.565824 BFGS: 1196 18:12:50 -2301.566580 13.755870 BFGS: 1197 18:12:50 -2304.235474 14.130609 BFGS: 1198 18:12:51 -2306.799415 14.499517 BFGS: 1199 18:12:52 -2309.257142 14.861889 BFGS: 1200 18:12:53 -2311.608377 15.217584 BFGS: 1201 18:12:53 -2313.853230 15.566558 BFGS: 1202 18:12:54 -2315.992705 15.908836 BFGS: 1203 18:12:55 -2318.021462 16.241295 BFGS: 1204 18:12:55 -2319.947566 16.568907 BFGS: 1205 18:12:56 -2321.769993 16.890657 BFGS: 1206 18:12:56 -2323.488351 17.206419 BFGS: 1207 18:12:57 -2325.102399 17.516202 BFGS: 1208 18:12:57 -2326.611892 17.820090 BFGS: 1209 18:12:58 -2328.016647 18.118230 BFGS: 1210 18:12:59 -2329.314841 18.409524 BFGS: 1211 18:12:59 -2330.507547 18.696404 BFGS: 1212 18:13:00 -2331.593450 18.978797 BFGS: 1213 18:13:01 -2332.571019 19.257284 BFGS: 1214 18:13:01 -2333.438317 19.532978 BFGS: 1215 18:13:02 -2334.193628 19.807905 BFGS: 1216 18:13:03 -2334.829272 20.077891 BFGS: 1217 18:13:03 -2335.347117 20.358482 BFGS: 1218 18:13:04 -2335.749891 20.680276 BFGS: 1219 18:13:04 -2335.985646 20.974284 BFGS: 1220 18:13:05 -2336.210126 21.285921 BFGS: 1221 18:13:06 -2336.627632 21.845684 BFGS: 1222 18:13:07 -2337.018555 22.293198 BFGS: 1223 18:13:07 -2337.451434 22.649953 BFGS: 1224 18:13:08 -2337.993188 22.917514 BFGS: 1225 18:13:08 -2338.660381 23.063108 BFGS: 1226 18:13:09 -2339.420376 23.059442 BFGS: 1227 18:13:10 -2340.294201 22.898278 BFGS: 1228 18:13:10 -2341.294862 22.634930 BFGS: 1229 18:13:11 -2342.384808 22.327213 BFGS: 1230 18:13:12 -2343.563269 21.990541 BFGS: 1231 18:13:12 -2344.808454 21.640002 BFGS: 1232 18:13:13 -2346.110766 21.277119 BFGS: 1233 18:13:13 -2347.463755 20.902887 BFGS: 1234 18:13:14 -2348.873370 20.523174 BFGS: 1235 18:13:14 -2350.303467 20.151811 BFGS: 1236 18:13:15 -2351.771111 19.780309 BFGS: 1237 18:13:16 -2353.271291 19.410265 BFGS: 1238 18:13:17 -2354.801659 19.042249 BFGS: 1239 18:13:17 -2356.362466 18.676059 BFGS: 1240 18:13:18 -2357.954393 18.313019 BFGS: 1241 18:13:19 -2359.585352 18.261324 BFGS: 1242 18:13:19 -2361.246058 18.356154 BFGS: 1243 18:13:20 -2362.959753 18.444866 BFGS: 1244 18:13:21 -2364.703204 18.527108 BFGS: 1245 18:13:22 -2366.503334 18.598614 BFGS: 1246 18:13:22 -2368.336918 18.672329 BFGS: 1247 18:13:23 -2370.240923 18.737375 BFGS: 1248 18:13:24 -2372.190383 18.796916 BFGS: 1249 18:13:25 -2374.215976 18.846205 BFGS: 1250 18:13:25 -2376.293613 18.902031 BFGS: 1251 18:13:26 -2378.504714 18.936170 BFGS: 1252 18:13:27 -2380.714244 18.996937 BFGS: 1253 18:13:28 -2383.184200 19.001645 BFGS: 1254 18:13:28 -2385.501462 19.090282 BFGS: 1255 18:13:29 -2388.237494 19.038025 BFGS: 1256 18:13:30 -2391.787458 18.975967 BFGS: 1257 18:13:31 -2395.713331 18.876276 BFGS: 1258 18:13:32 -2398.765083 18.972634 BFGS: 1259 18:13:32 -2401.720586 19.122452 BFGS: 1260 18:13:33 -2405.048107 19.206368 BFGS: 1261 18:13:33 -2408.803364 19.223418 BFGS: 1262 18:13:34 -2412.911082 19.203513 BFGS: 1263 18:13:34 -2417.345766 19.158323 BFGS: 1264 18:13:35 -2422.107655 19.088129 BFGS: 1265 18:13:36 -2427.201099 18.988764 BFGS: 1266 18:13:36 -2432.624253 18.854566 BFGS: 1267 18:13:37 -2438.368389 18.684412 BFGS: 1268 18:13:38 -2444.418962 18.462121 BFGS: 1269 18:13:39 -2450.718122 18.198142 BFGS: 1270 18:13:40 -2457.241461 17.873660 BFGS: 1271 18:13:40 -2463.866946 17.498397 BFGS: 1272 18:13:41 -2470.537483 17.076730 BFGS: 1273 18:13:42 -2477.176205 16.617229 BFGS: 1274 18:13:43 -2483.713853 16.122940 BFGS: 1275 18:13:44 -2490.073327 15.613334 BFGS: 1276 18:13:44 -2496.192207 15.091844 BFGS: 1277 18:13:45 -2502.757040 14.455125 BFGS: 1278 18:13:46 -2510.473320 15.318064 BFGS: 1279 18:13:46 -2519.676570 16.579646 BFGS: 1280 18:13:47 -2526.733949 17.425124 BFGS: 1281 18:13:47 -2533.335985 18.248661 BFGS: 1282 18:13:48 -2538.943555 18.884259 BFGS: 1283 18:13:49 -2543.977689 19.431204 BFGS: 1284 18:13:50 -2548.466544 19.871157 BFGS: 1285 18:13:50 -2552.517857 20.231737 BFGS: 1286 18:13:51 -2556.203298 20.524463 BFGS: 1287 18:13:52 -2559.583228 20.746769 BFGS: 1288 18:13:52 -2562.701044 20.931834 BFGS: 1289 18:13:53 -2565.587171 21.064745 BFGS: 1290 18:13:54 -2568.277977 21.156025 BFGS: 1291 18:13:55 -2570.800357 21.222120 BFGS: 1292 18:13:55 -2573.176795 21.243892 BFGS: 1293 18:13:56 -2575.426203 21.231278 BFGS: 1294 18:13:57 -2577.564869 21.189401 BFGS: 1295 18:13:58 -2579.606644 21.121009 BFGS: 1296 18:13:58 -2581.564171 21.032755 BFGS: 1297 18:13:59 -2583.446646 20.917875 BFGS: 1298 18:14:00 -2585.264268 20.782272 BFGS: 1299 18:14:00 -2587.024564 20.627149 BFGS: 1300 18:14:01 -2588.734423 20.453958 BFGS: 1301 18:14:01 -2590.399795 20.263820 BFGS: 1302 18:14:02 -2592.025925 20.057757 BFGS: 1303 18:14:03 -2593.617401 19.836645 BFGS: 1304 18:14:04 -2595.178255 19.601247 BFGS: 1305 18:14:05 -2596.712025 19.352219 BFGS: 1306 18:14:06 -2598.221819 19.090120 BFGS: 1307 18:14:06 -2599.710360 18.815419 BFGS: 1308 18:14:07 -2601.180032 18.528503 BFGS: 1309 18:14:07 -2602.632908 18.229679 BFGS: 1310 18:14:08 -2604.070778 17.919176 BFGS: 1311 18:14:09 -2605.495165 17.597150 BFGS: 1312 18:14:09 -2606.907336 17.263685 BFGS: 1313 18:14:09 -2608.308298 16.918788 BFGS: 1314 18:14:10 -2609.698795 16.562391 BFGS: 1315 18:14:11 -2611.079286 16.194344 BFGS: 1316 18:14:12 -2612.449912 15.814411 BFGS: 1317 18:14:13 -2613.810444 15.422260 BFGS: 1318 18:14:14 -2615.160781 15.026525 BFGS: 1319 18:14:15 -2616.500498 14.620208 BFGS: 1320 18:14:16 -2617.821731 14.188598 BFGS: 1321 18:14:17 -2619.127560 13.742912 BFGS: 1322 18:14:17 -2620.413477 13.281097 BFGS: 1323 18:14:19 -2621.674798 12.802495 BFGS: 1324 18:14:19 -2622.904268 12.305169 BFGS: 1325 18:14:20 -2624.093731 11.800916 BFGS: 1326 18:14:20 -2625.229719 11.260904 BFGS: 1327 18:14:21 -2626.294746 10.694431 BFGS: 1328 18:14:21 -2627.267123 10.099311 BFGS: 1329 18:14:22 -2628.116767 9.848397 BFGS: 1330 18:14:23 -2628.803379 9.598129 BFGS: 1331 18:14:24 -2629.271041 9.283322 BFGS: 1332 18:14:25 -2629.447463 8.917194 BFGS: 1333 18:14:25 -2629.474249 8.899502 BFGS: 1334 18:14:26 -2630.619671 8.297686 BFGS: 1335 18:14:27 -2632.273480 8.182235 BFGS: 1336 18:14:28 -2634.819152 8.674317 BFGS: 1337 18:14:28 -2638.009536 9.258699 BFGS: 1338 18:14:29 -2642.139749 9.812012 BFGS: 1339 18:14:30 -2647.030063 10.344577 BFGS: 1340 18:14:31 -2652.638082 10.835353 BFGS: 1341 18:14:31 -2658.792916 11.291577 BFGS: 1342 18:14:32 -2665.429563 11.688570 BFGS: 1343 18:14:33 -2672.415574 11.988978 BFGS: 1344 18:14:34 -2679.620465 12.167339 BFGS: 1345 18:14:35 -2686.969833 12.062862 BFGS: 1346 18:14:35 -2692.443843 11.279297 BFGS: 1347 18:14:36 -2694.180862 9.916601 BFGS: 1348 18:14:37 -2694.951992 9.350297 BFGS: 1349 18:14:37 -2695.490725 8.891487 BFGS: 1350 18:14:38 -2695.695972 8.774544 BFGS: 1351 18:14:38 -2695.848136 8.768841 BFGS: 1352 18:14:39 -2695.967689 8.746953 BFGS: 1353 18:14:40 -2696.300836 8.710594 BFGS: 1354 18:14:41 -2696.952482 8.609427 BFGS: 1355 18:14:41 -2698.409394 8.371938 BFGS: 1356 18:14:42 -2700.251929 7.997217 BFGS: 1357 18:14:42 -2702.487755 7.539957 BFGS: 1358 18:14:43 -2705.027712 7.014291 BFGS: 1359 18:14:43 -2707.744717 6.441457 BFGS: 1360 18:14:44 -2710.357375 5.434849 BFGS: 1361 18:14:45 -2711.564509 4.689859 BFGS: 1362 18:14:45 -2711.712586 4.931341 BFGS: 1363 18:14:46 -2711.768476 5.051955 BFGS: 1364 18:14:47 -2711.776480 5.057078 BFGS: 1365 18:14:48 -2711.799983 5.032457 BFGS: 1366 18:14:49 -2711.830237 4.999049 BFGS: 1367 18:14:50 -2711.939207 4.900642 BFGS: 1368 18:14:50 -2712.188837 4.715185 BFGS: 1369 18:14:52 -2712.775085 4.366930 BFGS: 1370 18:14:52 -2713.463154 4.042580 BFGS: 1371 18:14:54 -2714.263015 3.743471 BFGS: 1372 18:14:54 -2715.145527 3.459073 BFGS: 1373 18:14:55 -2716.083792 3.416913 BFGS: 1374 18:14:56 -2717.051650 3.360448 BFGS: 1375 18:14:57 -2718.023861 3.230280 BFGS: 1376 18:14:58 -2718.975978 3.038047 BFGS: 1377 18:14:58 -2719.885270 2.793714 BFGS: 1378 18:14:59 -2720.731747 2.504247 BFGS: 1379 18:14:59 -2721.494817 2.181994 BFGS: 1380 18:15:00 -2722.164776 1.822381 BFGS: 1381 18:15:00 -2722.720557 1.452932 BFGS: 1382 18:15:01 -2723.164521 1.056307 BFGS: 1383 18:15:01 -2723.482517 0.640398 BFGS: 1384 18:15:01 -2723.665581 0.216403 BFGS: 1385 18:15:02 -2723.710564 0.100061 BFGS: 1386 18:15:03 -2723.711343 0.070068 BFGS: 1387 18:15:04 -2723.712092 0.011288 BFGS: 1388 18:15:05 -2723.712117 0.004180 BFGS: 1389 18:15:05 -2723.712120 0.000236 BFGS: 1390 18:15:06 -2723.712120 0.000144 BFGS: 1391 18:15:06 -2723.712120 0.000045 BFGS: 1392 18:15:07 -2723.712120 0.000005 BFGS: 1393 18:15:07 -2723.712120 0.000000 BFGS: 1394 18:15:08 -2723.712120 0.000000 BFGS: 1395 18:15:08 -2723.712120 0.000000 Minimization converged after 1395 steps. Maximum force component: 6.8506084072469505e-09 eV/Angstrom Maximum stress component: 2.4929256412178237e-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', '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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[6.48568893e-33 1.28911803e-01 7.18695632e-01] [0.00000000e+00 8.71088197e-01 7.18695632e-01] [3.37386551e-33 1.28911803e-01 2.81304368e-01] [0.00000000e+00 8.71088197e-01 2.81304368e-01] [7.18695632e-01 5.22481109e-33 1.28911803e-01] [7.18695632e-01 0.00000000e+00 8.71088197e-01] [2.81304368e-01 3.66271497e-33 1.28911803e-01] [2.81304368e-01 0.00000000e+00 8.71088197e-01] [1.28911803e-01 7.18695632e-01 8.07383548e-17] [8.71088197e-01 7.18695632e-01 1.61476710e-16] [1.28911803e-01 2.81304368e-01 8.07383548e-17] [8.71088197e-01 2.81304368e-01 1.61476710e-16] [4.94678833e-33 6.28911803e-01 2.18695632e-01] [0.00000000e+00 3.71088197e-01 2.18695632e-01] [3.39807350e-33 6.28911803e-01 7.81304368e-01] [0.00000000e+00 3.71088197e-01 7.81304368e-01] [7.18695632e-01 5.00000000e-01 6.28911803e-01] [7.18695632e-01 5.00000000e-01 3.71088197e-01] [2.81304368e-01 5.00000000e-01 6.28911803e-01] [2.81304368e-01 5.00000000e-01 3.71088197e-01] [1.28911803e-01 2.18695632e-01 5.00000000e-01] [8.71088197e-01 2.18695632e-01 5.00000000e-01] [1.28911803e-01 7.81304368e-01 5.00000000e-01] [8.71088197e-01 7.81304368e-01 5.00000000e-01] [5.00000000e-01 1.28911803e-01 2.18695632e-01] [5.00000000e-01 8.71088197e-01 2.18695632e-01] [5.00000000e-01 1.28911803e-01 7.81304368e-01] [5.00000000e-01 8.71088197e-01 7.81304368e-01] [2.18695632e-01 5.73229828e-33 6.28911803e-01] [2.18695632e-01 0.00000000e+00 3.71088197e-01] [7.81304368e-01 4.18334909e-33 6.28911803e-01] [7.81304368e-01 0.00000000e+00 3.71088197e-01] [6.28911803e-01 7.18695632e-01 5.00000000e-01] [3.71088197e-01 7.18695632e-01 5.00000000e-01] [6.28911803e-01 2.81304368e-01 5.00000000e-01] [3.71088197e-01 2.81304368e-01 5.00000000e-01] [5.00000000e-01 6.28911803e-01 7.18695632e-01] [5.00000000e-01 3.71088197e-01 7.18695632e-01] [5.00000000e-01 6.28911803e-01 2.81304368e-01] [5.00000000e-01 3.71088197e-01 2.81304368e-01] [2.18695632e-01 5.00000000e-01 1.28911803e-01] [2.18695632e-01 5.00000000e-01 8.71088197e-01] [7.81304368e-01 5.00000000e-01 1.28911803e-01] [7.81304368e-01 5.00000000e-01 8.71088197e-01] [6.28911803e-01 2.18695632e-01 8.07383548e-17] [3.71088197e-01 2.18695632e-01 1.61476710e-16] [6.28911803e-01 7.81304368e-01 8.07383548e-17] [3.71088197e-01 7.81304368e-01 1.61476710e-16] [1.50543768e-01 1.50543768e-01 1.50543768e-01] [8.49456232e-01 8.49456232e-01 1.50543768e-01] [8.49456232e-01 1.50543768e-01 8.49456232e-01] [1.50543768e-01 8.49456232e-01 8.49456232e-01] [1.50543768e-01 6.50543768e-01 6.50543768e-01] [8.49456232e-01 3.49456232e-01 6.50543768e-01] [8.49456232e-01 6.50543768e-01 3.49456232e-01] [1.50543768e-01 3.49456232e-01 3.49456232e-01] [6.50543768e-01 1.50543768e-01 6.50543768e-01] [3.49456232e-01 8.49456232e-01 6.50543768e-01] [3.49456232e-01 1.50543768e-01 3.49456232e-01] [6.50543768e-01 8.49456232e-01 3.49456232e-01] [6.50543768e-01 6.50543768e-01 1.50543768e-01] [3.49456232e-01 3.49456232e-01 1.50543768e-01] [3.49456232e-01 6.50543768e-01 8.49456232e-01] [6.50543768e-01 3.49456232e-01 8.49456232e-01] [8.49456232e-01 8.49456232e-01 8.49456232e-01] [1.50543768e-01 1.50543768e-01 8.49456232e-01] [1.50543768e-01 8.49456232e-01 1.50543768e-01] [8.49456232e-01 1.50543768e-01 1.50543768e-01] [8.49456232e-01 3.49456232e-01 3.49456232e-01] [1.50543768e-01 6.50543768e-01 3.49456232e-01] [1.50543768e-01 3.49456232e-01 6.50543768e-01] [8.49456232e-01 6.50543768e-01 6.50543768e-01] [3.49456232e-01 8.49456232e-01 3.49456232e-01] [6.50543768e-01 1.50543768e-01 3.49456232e-01] [6.50543768e-01 8.49456232e-01 6.50543768e-01] [3.49456232e-01 1.50543768e-01 6.50543768e-01] [3.49456232e-01 3.49456232e-01 8.49456232e-01] [6.50543768e-01 6.50543768e-01 8.49456232e-01] [6.50543768e-01 3.49456232e-01 1.50543768e-01] [3.49456232e-01 6.50543768e-01 1.50543768e-01] [2.82315294e-33 2.95964948e-01 6.12654142e-01] [0.00000000e+00 7.04035052e-01 6.12654142e-01] [2.56770839e-33 2.95964948e-01 3.87345858e-01] [0.00000000e+00 7.04035052e-01 3.87345858e-01] [6.12654142e-01 2.69559624e-33 2.95964948e-01] [6.12654142e-01 0.00000000e+00 7.04035052e-01] [3.87345858e-01 2.69476620e-33 2.95964948e-01] [3.87345858e-01 0.00000000e+00 7.04035052e-01] [2.95964948e-01 6.12654142e-01 8.07383548e-17] [7.04035052e-01 6.12654142e-01 1.61476710e-16] [2.95964948e-01 3.87345858e-01 8.07383548e-17] [7.04035052e-01 3.87345858e-01 1.61476710e-16] [2.82831109e-33 7.95964948e-01 1.12654142e-01] [0.00000000e+00 2.04035052e-01 1.12654142e-01] [2.56586926e-33 7.95964948e-01 8.87345858e-01] [0.00000000e+00 2.04035052e-01 8.87345858e-01] [6.12654142e-01 5.00000000e-01 7.95964948e-01] [6.12654142e-01 5.00000000e-01 2.04035052e-01] [3.87345858e-01 5.00000000e-01 7.95964948e-01] [3.87345858e-01 5.00000000e-01 2.04035052e-01] [2.95964948e-01 1.12654142e-01 5.00000000e-01] [7.04035052e-01 1.12654142e-01 5.00000000e-01] [2.95964948e-01 8.87345858e-01 5.00000000e-01] [7.04035052e-01 8.87345858e-01 5.00000000e-01] [5.00000000e-01 2.95964948e-01 1.12654142e-01] [5.00000000e-01 7.04035052e-01 1.12654142e-01] [5.00000000e-01 2.95964948e-01 8.87345858e-01] [5.00000000e-01 7.04035052e-01 8.87345858e-01] [1.12654142e-01 2.69929720e-33 7.95964948e-01] [1.12654142e-01 0.00000000e+00 2.04035052e-01] [8.87345858e-01 2.69072697e-33 7.95964948e-01] [8.87345858e-01 0.00000000e+00 2.04035052e-01] [7.95964948e-01 6.12654142e-01 5.00000000e-01] [2.04035052e-01 6.12654142e-01 5.00000000e-01] [7.95964948e-01 3.87345858e-01 5.00000000e-01] [2.04035052e-01 3.87345858e-01 5.00000000e-01] [5.00000000e-01 7.95964948e-01 6.12654142e-01] [5.00000000e-01 2.04035052e-01 6.12654142e-01] [5.00000000e-01 7.95964948e-01 3.87345858e-01] [5.00000000e-01 2.04035052e-01 3.87345858e-01] [1.12654142e-01 5.00000000e-01 2.95964948e-01] [1.12654142e-01 5.00000000e-01 7.04035052e-01] [8.87345858e-01 5.00000000e-01 2.95964948e-01] [8.87345858e-01 5.00000000e-01 7.04035052e-01] [7.95964948e-01 1.12654142e-01 8.07383548e-17] [2.04035052e-01 1.12654142e-01 1.61476710e-16] [7.95964948e-01 8.87345858e-01 8.07383548e-17] [2.04035052e-01 8.87345858e-01 1.61476710e-16] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.979377548660575, -1.85122855984368e-36, 0.0], [1.1192732124639419e-36, 5.979377548660575, 0.0], [0.0, 0.0, 5.979377548660575]]) forces = [[ 1.28235797e-45 6.85060841e-09 -2.20187298e-09] [-1.28235797e-45 -6.85060841e-09 -2.20187298e-09] [ 1.28235797e-45 6.85060841e-09 2.20187298e-09] [-1.28235797e-45 -6.85060841e-09 2.20187298e-09] [-2.20187298e-09 6.81704762e-46 6.85060841e-09] [-2.20187298e-09 6.81704762e-46 -6.85060841e-09] [ 2.20187298e-09 -6.81704762e-46 6.85060841e-09] [ 2.20187298e-09 -6.81704762e-46 -6.85060841e-09] [ 6.85060841e-09 -2.20187298e-09 -4.66776284e-31] [-6.85060841e-09 -2.20187298e-09 -1.17922430e-30] [ 6.85060841e-09 2.20187298e-09 -6.38746494e-31] [-6.85060841e-09 2.20187298e-09 7.86149531e-31] [ 1.28235797e-45 6.85060841e-09 -2.20187298e-09] [-1.28235797e-45 -6.85060841e-09 -2.20187298e-09] [ 1.28235797e-45 6.85060841e-09 2.20187298e-09] [-1.28235797e-45 -6.85060841e-09 2.20187298e-09] [-2.20187298e-09 -2.45671728e-31 6.85060841e-09] [-2.20187298e-09 -7.86149531e-31 -6.85060841e-09] [ 2.20187298e-09 -3.93074765e-31 6.85060841e-09] [ 2.20187298e-09 7.86149531e-31 -6.85060841e-09] [ 6.85060841e-09 -2.20187298e-09 0.00000000e+00] [-6.85060841e-09 -2.20187298e-09 0.00000000e+00] [ 6.85060841e-09 2.20187298e-09 0.00000000e+00] [-6.85060841e-09 2.20187298e-09 0.00000000e+00] [-3.93074765e-31 6.85060841e-09 -2.20187298e-09] [-9.82686914e-31 -6.85060841e-09 -2.20187298e-09] [-1.17922430e-30 6.85060841e-09 2.20187298e-09] [-5.89612148e-31 -6.85060841e-09 2.20187298e-09] [-2.20187298e-09 6.81704762e-46 6.85060841e-09] [-2.20187298e-09 6.81704762e-46 -6.85060841e-09] [ 2.20187298e-09 -6.81704762e-46 6.85060841e-09] [ 2.20187298e-09 -6.81704762e-46 -6.85060841e-09] [ 6.85060841e-09 -2.20187298e-09 0.00000000e+00] [-6.85060841e-09 -2.20187298e-09 0.00000000e+00] [ 6.85060841e-09 2.20187298e-09 0.00000000e+00] [-6.85060841e-09 2.20187298e-09 0.00000000e+00] [ 1.28235797e-45 6.85060841e-09 -2.20187298e-09] [-7.86149531e-31 -6.85060841e-09 -2.20187298e-09] [-7.86149531e-31 6.85060841e-09 2.20187298e-09] [-1.57229906e-30 -6.85060841e-09 2.20187298e-09] [-2.20187298e-09 6.81704762e-46 6.85060841e-09] [-2.20187298e-09 9.82686914e-32 -6.85060841e-09] [ 2.20187298e-09 -3.93074765e-31 6.85060841e-09] [ 2.20187298e-09 3.93074765e-31 -6.85060841e-09] [ 6.85060841e-09 -2.20187298e-09 0.00000000e+00] [-6.85060841e-09 -2.20187298e-09 0.00000000e+00] [ 6.85060841e-09 2.20187298e-09 -3.93074765e-31] [-6.85060841e-09 2.20187298e-09 3.93074765e-31] [-2.25374161e-09 -2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 -2.25374161e-09 2.25374161e-09] [-2.25374161e-09 2.25374161e-09 2.25374161e-09] [-2.25374161e-09 -2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 -2.25374161e-09 2.25374161e-09] [-2.25374161e-09 2.25374161e-09 2.25374161e-09] [-2.25374161e-09 -2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 -2.25374161e-09 2.25374161e-09] [-2.25374161e-09 2.25374161e-09 2.25374161e-09] [-2.25374161e-09 -2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 -2.25374161e-09 2.25374161e-09] [-2.25374161e-09 2.25374161e-09 2.25374161e-09] [ 2.25374161e-09 2.25374161e-09 2.25374161e-09] [-2.25374161e-09 -2.25374161e-09 2.25374161e-09] [-2.25374161e-09 2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 -2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 2.25374161e-09 2.25374161e-09] [-2.25374161e-09 -2.25374161e-09 2.25374161e-09] [-2.25374161e-09 2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 -2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 2.25374161e-09 2.25374161e-09] [-2.25374161e-09 -2.25374161e-09 2.25374161e-09] [-2.25374161e-09 2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 -2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 2.25374161e-09 2.25374161e-09] [-2.25374161e-09 -2.25374161e-09 2.25374161e-09] [-2.25374161e-09 2.25374161e-09 -2.25374161e-09] [ 2.25374161e-09 -2.25374161e-09 -2.25374161e-09] [-2.42360018e-46 -1.29473486e-09 -2.09262558e-09] [ 2.42360018e-46 1.29473486e-09 -2.09262558e-09] [ 1.57229906e-30 -1.29473486e-09 2.09262558e-09] [-1.57229906e-30 1.29473486e-09 2.09262558e-09] [-2.09262558e-09 6.47881524e-46 -1.29473486e-09] [-2.09262558e-09 6.47881524e-46 1.29473486e-09] [ 2.09262558e-09 3.14459812e-30 -1.29473486e-09] [ 2.09262558e-09 -3.14459812e-30 1.29473486e-09] [-1.29473486e-09 -2.09262558e-09 0.00000000e+00] [ 1.29473486e-09 -2.09262558e-09 0.00000000e+00] [-1.29473486e-09 2.09262558e-09 0.00000000e+00] [ 1.29473486e-09 2.09262558e-09 -3.14459812e-30] [-2.42360018e-46 -1.29473486e-09 -2.09262558e-09] [ 2.42360018e-46 1.29473486e-09 -2.09262558e-09] [ 1.57229906e-30 -1.29473486e-09 2.09262558e-09] [-1.57229906e-30 1.29473486e-09 2.09262558e-09] [-2.09262558e-09 6.47881524e-46 -1.29473486e-09] [-2.09262558e-09 6.47881524e-46 1.29473486e-09] [ 2.09262558e-09 3.14459812e-30 -1.29473486e-09] [ 2.09262558e-09 -3.14459812e-30 1.29473486e-09] [-1.29473486e-09 -2.09262558e-09 0.00000000e+00] [ 1.29473486e-09 -2.09262558e-09 0.00000000e+00] [-1.29473486e-09 2.09262558e-09 1.57229906e-30] [ 1.29473486e-09 2.09262558e-09 -1.57229906e-30] [-2.42360018e-46 -1.29473486e-09 -2.09262558e-09] [ 2.42360018e-46 1.29473486e-09 -2.09262558e-09] [-2.42360018e-46 -1.29473486e-09 2.09262558e-09] [-3.14459812e-30 1.29473486e-09 2.09262558e-09] [-2.09262558e-09 6.47881524e-46 -1.29473486e-09] [-2.09262558e-09 6.47881524e-46 1.29473486e-09] [ 2.09262558e-09 1.57229906e-30 -1.29473486e-09] [ 2.09262558e-09 -1.57229906e-30 1.29473486e-09] [-1.29473486e-09 -2.09262558e-09 0.00000000e+00] [ 1.29473486e-09 -2.09262558e-09 0.00000000e+00] [-1.29473486e-09 2.09262558e-09 0.00000000e+00] [ 1.29473486e-09 2.09262558e-09 -3.14459812e-30] [-2.42360018e-46 -1.29473486e-09 -2.09262558e-09] [ 2.42360018e-46 1.29473486e-09 -2.09262558e-09] [-2.42360018e-46 -1.29473486e-09 2.09262558e-09] [ 2.42360018e-46 1.29473486e-09 2.09262558e-09] [-2.09262558e-09 6.47881524e-46 -1.29473486e-09] [-2.09262558e-09 6.47881524e-46 1.29473486e-09] [ 2.09262558e-09 3.14459812e-30 -1.29473486e-09] [ 2.09262558e-09 -3.14459812e-30 1.29473486e-09] [-1.29473486e-09 -2.09262558e-09 0.00000000e+00] [ 1.29473486e-09 -2.09262558e-09 0.00000000e+00] [-1.29473486e-09 2.09262558e-09 3.14459812e-30] [ 1.29473486e-09 2.09262558e-09 0.00000000e+00] [-4.71689719e-29 -2.51567850e-29 1.57229906e-29] [ 9.43379437e-30 1.57229906e-29 2.20121869e-29] [-8.49041493e-29 -1.88675887e-29 -9.43379437e-30] [-2.20121869e-29 2.20121869e-29 3.14459812e-29] [ 6.28919625e-30 3.14459812e-30 0.00000000e+00] [ 2.51567850e-29 1.88675887e-29 4.08797756e-29] [-4.71689719e-29 9.43379437e-30 0.00000000e+00] [ 7.54703550e-29 2.51567850e-29 3.14459812e-29]] stress = [-2.49292564e-10 -2.49292564e-10 -2.49292564e-10 0.00000000e+00 0.00000000e+00 1.47094767e-32] energy per atom = -20.02729500348075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0