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 16:25:40 -773.389411 6.2880 BFGS: 1 16:25:42 -791.953303 17.3419 BFGS: 2 16:25:45 -809.579730 9.0099 BFGS: 3 16:25:53 -811.487866 8.3775 BFGS: 4 16:26:25 -816.013919 2.0539 BFGS: 5 16:26:55 -816.276475 0.4407 BFGS: 6 16:27:07 -816.292546 0.3155 BFGS: 7 16:27:22 -816.302259 0.3410 BFGS: 8 16:27:38 -816.315752 0.3904 BFGS: 9 16:27:46 -816.358709 0.4448 BFGS: 10 16:27:53 -816.402607 0.4765 BFGS: 11 16:27:56 -816.448745 0.4982 BFGS: 12 16:28:03 -816.496568 0.5152 BFGS: 13 16:28:07 -816.545613 0.5296 BFGS: 14 16:28:13 -816.595564 0.5423 BFGS: 15 16:28:18 -816.646195 0.5540 BFGS: 16 16:28:25 -816.697340 0.5650 BFGS: 17 16:28:28 -816.748869 0.5755 BFGS: 18 16:28:31 -816.800679 0.5857 BFGS: 19 16:28:34 -816.852693 0.5958 BFGS: 20 16:28:38 -816.904855 0.6058 BFGS: 21 16:28:42 -816.957127 0.6157 BFGS: 22 16:28:44 -817.009482 0.6372 BFGS: 23 16:28:45 -817.061904 0.6608 BFGS: 24 16:28:46 -817.114378 0.6844 BFGS: 25 16:28:50 -817.166893 0.7080 BFGS: 26 16:28:52 -817.219440 0.7315 BFGS: 27 16:28:55 -817.272011 0.7551 BFGS: 28 16:28:58 -817.324599 0.7786 BFGS: 29 16:28:59 -817.377198 0.8021 BFGS: 30 16:29:05 -817.429802 0.8256 BFGS: 31 16:29:07 -817.482404 0.8490 BFGS: 32 16:29:10 -817.535001 0.8724 BFGS: 33 16:29:12 -817.587589 0.8958 BFGS: 34 16:29:18 -817.640162 0.9192 BFGS: 35 16:29:22 -817.692718 0.9424 BFGS: 36 16:29:25 -817.745708 0.9558 BFGS: 37 16:29:28 -817.800065 0.9834 BFGS: 38 16:29:32 -817.854265 1.0082 BFGS: 39 16:29:36 -817.908405 1.0320 BFGS: 40 16:29:42 -817.962510 1.0553 BFGS: 41 16:29:44 -818.016586 1.0785 BFGS: 42 16:29:45 -818.070634 1.1015 BFGS: 43 16:29:47 -818.124654 1.1245 BFGS: 44 16:29:49 -818.178696 1.1473 BFGS: 45 16:29:51 -818.233469 1.1697 BFGS: 46 16:29:54 -818.288220 1.1925 BFGS: 47 16:30:00 -818.342945 1.2151 BFGS: 48 16:30:02 -818.398795 1.2360 BFGS: 49 16:30:04 -818.455693 1.2587 BFGS: 50 16:30:07 -818.512536 1.2812 BFGS: 51 16:30:09 -818.569351 1.3034 BFGS: 52 16:30:11 -818.626146 1.3255 BFGS: 53 16:30:11 -818.682921 1.3475 BFGS: 54 16:30:13 -818.739680 1.3694 BFGS: 55 16:30:17 -818.796425 1.3912 BFGS: 56 16:30:19 -818.853156 1.4128 BFGS: 57 16:30:21 -818.909878 1.4344 BFGS: 58 16:30:22 -818.966590 1.4558 BFGS: 59 16:30:25 -819.023297 1.4772 BFGS: 60 16:30:27 -819.079999 1.4984 BFGS: 61 16:30:30 -819.136698 1.5195 BFGS: 62 16:30:30 -819.193397 1.5405 BFGS: 63 16:30:34 -819.250096 1.5615 BFGS: 64 16:30:35 -819.306799 1.5823 BFGS: 65 16:30:37 -819.363506 1.6030 BFGS: 66 16:30:39 -819.420220 1.6236 BFGS: 67 16:30:41 -819.476940 1.6442 BFGS: 68 16:30:42 -819.533668 1.6646 BFGS: 69 16:30:44 -819.590406 1.6850 BFGS: 70 16:30:47 -819.647153 1.7053 BFGS: 71 16:30:48 -819.704006 1.7256 BFGS: 72 16:30:50 -819.761638 1.7442 BFGS: 73 16:30:51 -819.819302 1.7637 BFGS: 74 16:30:52 -819.877399 1.7834 BFGS: 75 16:30:57 -819.935964 1.8019 BFGS: 76 16:31:02 -819.994545 1.8207 BFGS: 77 16:31:04 -820.053133 1.8398 BFGS: 78 16:31:06 -820.111718 1.8591 BFGS: 79 16:31:10 -820.170279 1.8783 BFGS: 80 16:31:14 -820.228790 1.8971 BFGS: 81 16:31:20 -820.287218 1.9157 BFGS: 82 16:31:20 -820.345516 1.9339 BFGS: 83 16:31:27 -820.403616 1.9519 BFGS: 84 16:31:28 -820.461431 1.9698 BFGS: 85 16:31:29 -820.518843 1.9876 BFGS: 86 16:31:32 -820.575701 2.0056 BFGS: 87 16:31:35 -820.631810 2.0239 BFGS: 88 16:31:37 -820.686922 2.0427 BFGS: 89 16:31:39 -820.740719 2.0624 BFGS: 90 16:31:41 -820.792819 2.0833 BFGS: 91 16:31:43 -820.842800 2.1058 BFGS: 92 16:31:47 -820.890343 2.1305 BFGS: 93 16:31:48 -820.935629 2.1578 BFGS: 94 16:31:51 -820.979796 2.1877 BFGS: 95 16:31:52 -821.023867 2.2193 BFGS: 96 16:31:53 -821.067819 2.2518 BFGS: 97 16:31:55 -821.111694 2.2847 BFGS: 98 16:31:57 -821.155495 2.3177 BFGS: 99 16:31:58 -821.199225 2.3507 BFGS: 100 16:31:59 -821.242883 2.3833 BFGS: 101 16:32:00 -821.286470 2.4157 BFGS: 102 16:32:05 -821.329993 2.4477 BFGS: 103 16:32:06 -821.374183 2.4695 BFGS: 104 16:32:09 -821.420437 2.5010 BFGS: 105 16:32:11 -821.465740 2.5316 BFGS: 106 16:32:13 -821.510932 2.5616 BFGS: 107 16:32:16 -821.556139 2.5912 BFGS: 108 16:32:19 -821.601357 2.6202 BFGS: 109 16:32:21 -821.646607 2.6488 BFGS: 110 16:32:25 -821.691906 2.6770 BFGS: 111 16:32:27 -821.737275 2.7048 BFGS: 112 16:32:29 -821.782737 2.7322 BFGS: 113 16:32:33 -821.828318 2.7593 BFGS: 114 16:32:36 -821.874045 2.7859 BFGS: 115 16:32:37 -821.919950 2.8123 BFGS: 116 16:32:39 -821.966069 2.8382 BFGS: 117 16:32:41 -822.012444 2.8638 BFGS: 118 16:32:42 -822.059122 2.8891 BFGS: 119 16:32:45 -822.106160 2.9140 BFGS: 120 16:32:47 -822.153623 2.9386 BFGS: 121 16:32:49 -822.201593 2.9628 BFGS: 122 16:32:51 -822.250169 2.9867 BFGS: 123 16:32:54 -822.299475 3.0102 BFGS: 124 16:32:57 -822.349670 3.0333 BFGS: 125 16:33:02 -822.401567 3.0560 BFGS: 126 16:33:07 -822.480827 3.0922 BFGS: 127 16:33:15 -822.555909 3.1212 BFGS: 128 16:33:17 -822.631086 3.1502 BFGS: 129 16:33:19 -822.706265 3.1790 BFGS: 130 16:33:22 -822.781451 3.2076 BFGS: 131 16:33:26 -822.856652 3.2358 BFGS: 132 16:33:30 -822.931878 3.2639 BFGS: 133 16:33:33 -823.007139 3.2917 BFGS: 134 16:33:36 -823.082445 3.3193 BFGS: 135 16:33:38 -823.157809 3.3466 BFGS: 136 16:33:39 -823.233241 3.3737 BFGS: 137 16:33:42 -823.308753 3.4005 BFGS: 138 16:33:44 -823.384528 3.4271 BFGS: 139 16:33:46 -823.461591 3.4527 BFGS: 140 16:33:48 -823.538347 3.4785 BFGS: 141 16:33:49 -823.615058 3.5042 BFGS: 142 16:33:53 -823.691832 3.5298 BFGS: 143 16:33:57 -823.768717 3.5551 BFGS: 144 16:34:00 -823.845741 3.5802 BFGS: 145 16:34:03 -823.922921 3.6051 BFGS: 146 16:34:06 -824.000271 3.6297 BFGS: 147 16:34:11 -824.077801 3.6541 BFGS: 148 16:34:12 -824.155522 3.6783 BFGS: 149 16:34:13 -824.233443 3.7023 BFGS: 150 16:34:17 -824.311573 3.7260 BFGS: 151 16:34:20 -824.389922 3.7495 BFGS: 152 16:34:25 -824.468499 3.7728 BFGS: 153 16:34:29 -824.547311 3.7958 BFGS: 154 16:34:31 -824.626367 3.8186 BFGS: 155 16:34:33 -824.705676 3.8412 BFGS: 156 16:34:36 -824.785246 3.8636 BFGS: 157 16:34:37 -824.865084 3.8857 BFGS: 158 16:34:38 -824.945198 3.9077 BFGS: 159 16:34:43 -825.025596 3.9294 BFGS: 160 16:34:45 -825.106285 3.9509 BFGS: 161 16:34:46 -825.187274 3.9721 BFGS: 162 16:34:47 -825.268568 3.9932 BFGS: 163 16:34:48 -825.350175 4.0141 BFGS: 164 16:34:53 -825.432101 4.0347 BFGS: 165 16:34:59 -825.514355 4.0551 BFGS: 166 16:35:01 -825.596941 4.0754 BFGS: 167 16:35:03 -825.679868 4.0954 BFGS: 168 16:35:06 -825.763140 4.1152 BFGS: 169 16:35:09 -825.846765 4.1348 BFGS: 170 16:35:15 -825.930748 4.1542 BFGS: 171 16:35:17 -826.015096 4.1734 BFGS: 172 16:35:20 -826.099814 4.1924 BFGS: 173 16:35:22 -826.184908 4.2112 BFGS: 174 16:35:24 -826.270384 4.2298 BFGS: 175 16:35:27 -826.356247 4.2482 BFGS: 176 16:35:29 -826.442502 4.2664 BFGS: 177 16:35:34 -826.529156 4.2845 BFGS: 178 16:35:37 -826.616213 4.3023 BFGS: 179 16:35:39 -826.703678 4.3199 BFGS: 180 16:35:44 -826.792209 4.3374 BFGS: 181 16:35:48 -826.883086 4.3535 BFGS: 182 16:35:52 -826.973300 4.3703 BFGS: 183 16:35:58 -827.063772 4.3871 BFGS: 184 16:36:01 -827.154652 4.4037 BFGS: 185 16:36:05 -827.245964 4.4201 BFGS: 186 16:36:05 -827.337715 4.4364 BFGS: 187 16:36:07 -827.429908 4.4525 BFGS: 188 16:36:12 -827.522548 4.4684 BFGS: 189 16:36:14 -827.615639 4.4842 BFGS: 190 16:36:16 -827.709186 4.4997 BFGS: 191 16:36:18 -827.803191 4.5152 BFGS: 192 16:36:24 -827.897660 4.5304 BFGS: 193 16:36:26 -827.992596 4.5455 BFGS: 194 16:36:29 -828.088004 4.5603 BFGS: 195 16:36:32 -828.183887 4.5751 BFGS: 196 16:36:34 -828.280250 4.5896 BFGS: 197 16:36:35 -828.377095 4.6040 BFGS: 198 16:36:39 -828.474428 4.6183 BFGS: 199 16:36:41 -828.572252 4.6324 BFGS: 200 16:36:43 -828.670570 4.6463 BFGS: 201 16:36:47 -828.769386 4.6600 BFGS: 202 16:36:51 -828.868704 4.6737 BFGS: 203 16:36:54 -828.968527 4.6871 BFGS: 204 16:36:56 -829.068860 4.7004 BFGS: 205 16:37:00 -829.169705 4.7135 BFGS: 206 16:37:04 -829.271066 4.7265 BFGS: 207 16:37:07 -829.372947 4.7394 BFGS: 208 16:37:09 -829.475351 4.7520 BFGS: 209 16:37:10 -829.578281 4.7646 BFGS: 210 16:37:11 -829.681795 4.7770 BFGS: 211 16:37:14 -829.787203 4.7887 BFGS: 212 16:37:22 -829.892794 4.8006 BFGS: 213 16:37:24 -829.998873 4.8124 BFGS: 214 16:37:26 -830.105483 4.8242 BFGS: 215 16:37:27 -830.212633 4.8358 BFGS: 216 16:37:33 -830.320329 4.8472 BFGS: 217 16:37:36 -830.428575 4.8586 BFGS: 218 16:37:37 -830.537376 4.8698 BFGS: 219 16:37:42 -830.646735 4.8808 BFGS: 220 16:37:45 -830.756655 4.8918 BFGS: 221 16:37:50 -830.867141 4.9026 BFGS: 222 16:37:51 -830.978195 4.9133 BFGS: 223 16:37:54 -831.089822 4.9238 BFGS: 224 16:37:59 -831.202340 4.9342 BFGS: 225 16:38:02 -831.316148 4.9441 BFGS: 226 16:38:06 -831.430288 4.9542 BFGS: 227 16:38:09 -831.544982 4.9641 BFGS: 228 16:38:10 -831.660834 4.9655 BFGS: 229 16:38:11 -831.777933 4.9764 BFGS: 230 16:38:14 -831.896988 4.9858 BFGS: 231 16:38:15 -832.016621 4.9952 BFGS: 232 16:38:17 -832.136863 5.0044 BFGS: 233 16:38:18 -832.257713 5.0135 BFGS: 234 16:38:19 -832.379172 5.0225 BFGS: 235 16:38:21 -832.501244 5.0314 BFGS: 236 16:38:23 -832.623932 5.0402 BFGS: 237 16:38:26 -832.747240 5.0489 BFGS: 238 16:38:28 -832.871172 5.0575 BFGS: 239 16:38:33 -832.995733 5.0659 BFGS: 240 16:38:34 -833.120925 5.0743 BFGS: 241 16:38:36 -833.246754 5.0825 BFGS: 242 16:38:39 -833.373222 5.0906 BFGS: 243 16:38:41 -833.500335 5.0986 BFGS: 244 16:38:47 -833.628096 5.1065 BFGS: 245 16:38:47 -833.756509 5.1143 BFGS: 246 16:38:50 -833.885579 5.1220 BFGS: 247 16:38:51 -834.015310 5.1295 BFGS: 248 16:38:52 -834.145706 5.1370 BFGS: 249 16:38:55 -834.276771 5.1443 BFGS: 250 16:38:58 -834.408510 5.1516 BFGS: 251 16:39:01 -834.540926 5.1587 BFGS: 252 16:39:05 -834.674025 5.1658 BFGS: 253 16:39:09 -834.807811 5.1727 BFGS: 254 16:39:12 -834.942288 5.1796 BFGS: 255 16:39:18 -835.077461 5.1863 BFGS: 256 16:39:21 -835.213334 5.1930 BFGS: 257 16:39:23 -835.349912 5.1995 BFGS: 258 16:39:25 -835.487199 5.2059 BFGS: 259 16:39:25 -835.625202 5.2123 BFGS: 260 16:39:26 -835.763923 5.2185 BFGS: 261 16:39:28 -835.903368 5.2247 BFGS: 262 16:39:29 -836.043542 5.2307 BFGS: 263 16:39:30 -836.184450 5.2367 BFGS: 264 16:39:36 -836.326096 5.2425 BFGS: 265 16:39:40 -836.468486 5.2483 BFGS: 266 16:39:42 -836.611625 5.2540 BFGS: 267 16:39:45 -836.755518 5.2595 BFGS: 268 16:39:46 -836.900170 5.2650 BFGS: 269 16:39:47 -837.045586 5.2704 BFGS: 270 16:39:47 -837.191772 5.2757 BFGS: 271 16:39:49 -837.338733 5.2810 BFGS: 272 16:39:51 -837.486474 5.2861 BFGS: 273 16:39:54 -837.635001 5.2911 BFGS: 274 16:39:57 -837.784319 5.2961 BFGS: 275 16:40:00 -837.934434 5.3009 BFGS: 276 16:40:02 -838.085352 5.3057 BFGS: 277 16:40:02 -838.237077 5.3104 BFGS: 278 16:40:04 -838.389617 5.3150 BFGS: 279 16:40:08 -838.542977 5.3195 BFGS: 280 16:40:11 -838.697162 5.3239 BFGS: 281 16:40:13 -838.852179 5.3282 BFGS: 282 16:40:15 -839.008033 5.3325 BFGS: 283 16:40:15 -839.164731 5.3367 BFGS: 284 16:40:19 -839.322279 5.3408 BFGS: 285 16:40:20 -839.480682 5.3448 BFGS: 286 16:40:22 -839.639948 5.3487 BFGS: 287 16:40:24 -839.800083 5.3525 BFGS: 288 16:40:28 -839.961093 5.3563 BFGS: 289 16:40:31 -840.122983 5.3600 BFGS: 290 16:40:36 -840.285762 5.3636 BFGS: 291 16:40:38 -840.449436 5.3671 BFGS: 292 16:40:39 -840.614010 5.3706 BFGS: 293 16:40:41 -840.779492 5.3739 BFGS: 294 16:40:43 -840.945890 5.3772 BFGS: 295 16:40:46 -841.113208 5.3883 BFGS: 296 16:40:47 -841.281455 5.4110 BFGS: 297 16:40:51 -841.450638 5.4335 BFGS: 298 16:40:53 -841.620763 5.4561 BFGS: 299 16:40:55 -841.791838 5.4785 BFGS: 300 16:40:57 -841.963870 5.5008 BFGS: 301 16:41:00 -842.136867 5.5231 BFGS: 302 16:41:04 -842.310834 5.5453 BFGS: 303 16:41:05 -842.485781 5.5675 BFGS: 304 16:41:07 -842.661715 5.5895 BFGS: 305 16:41:09 -842.838643 5.6115 BFGS: 306 16:41:11 -843.016573 5.6334 BFGS: 307 16:41:14 -843.195513 5.6552 BFGS: 308 16:41:20 -843.375470 5.6769 BFGS: 309 16:41:23 -843.556452 5.6986 BFGS: 310 16:41:27 -843.738468 5.7202 BFGS: 311 16:41:29 -843.921526 5.7416 BFGS: 312 16:41:31 -844.105633 5.7630 BFGS: 313 16:41:33 -844.290798 5.7843 BFGS: 314 16:41:36 -844.477030 5.8056 BFGS: 315 16:41:40 -844.664336 5.8267 BFGS: 316 16:41:42 -844.852725 5.8477 BFGS: 317 16:41:44 -845.042206 5.8687 BFGS: 318 16:41:46 -845.232788 5.8895 BFGS: 319 16:41:48 -845.424479 5.9103 BFGS: 320 16:41:51 -845.617288 5.9310 BFGS: 321 16:41:54 -845.811224 5.9515 BFGS: 322 16:41:55 -846.006296 5.9720 BFGS: 323 16:41:58 -846.202513 5.9924 BFGS: 324 16:41:59 -846.399885 6.0127 BFGS: 325 16:42:03 -846.598420 6.0329 BFGS: 326 16:42:05 -846.798129 6.0529 BFGS: 327 16:42:08 -846.999464 6.0745 BFGS: 328 16:42:10 -847.203136 6.0843 BFGS: 329 16:42:13 -847.408421 6.1061 BFGS: 330 16:42:14 -847.614816 6.1268 BFGS: 331 16:42:18 -847.822433 6.1468 BFGS: 332 16:42:21 -848.031278 6.1665 BFGS: 333 16:42:23 -848.241365 6.1860 BFGS: 334 16:42:23 -848.452706 6.2053 BFGS: 335 16:42:25 -848.665312 6.2245 BFGS: 336 16:42:26 -848.879192 6.2436 BFGS: 337 16:42:28 -849.094359 6.2626 BFGS: 338 16:42:29 -849.310823 6.2814 BFGS: 339 16:42:31 -849.528594 6.3002 BFGS: 340 16:42:32 -849.747683 6.3188 BFGS: 341 16:42:34 -849.968102 6.3374 BFGS: 342 16:42:38 -850.189863 6.3558 BFGS: 343 16:42:39 -850.412975 6.3741 BFGS: 344 16:42:42 -850.637451 6.3923 BFGS: 345 16:42:43 -850.863303 6.4103 BFGS: 346 16:42:45 -851.090542 6.4283 BFGS: 347 16:42:47 -851.319712 6.4438 BFGS: 348 16:42:50 -851.550103 6.4605 BFGS: 349 16:42:52 -851.782399 6.4769 BFGS: 350 16:42:54 -852.016058 6.4941 BFGS: 351 16:42:56 -852.251188 6.5114 BFGS: 352 16:42:57 -852.487782 6.5286 BFGS: 353 16:42:58 -852.725856 6.5457 BFGS: 354 16:43:00 -852.965422 6.5627 BFGS: 355 16:43:03 -853.206493 6.5796 BFGS: 356 16:43:04 -853.449083 6.5964 BFGS: 357 16:43:06 -853.693204 6.6130 BFGS: 358 16:43:11 -853.938871 6.6295 BFGS: 359 16:43:15 -854.186097 6.6459 BFGS: 360 16:43:17 -854.434897 6.6621 BFGS: 361 16:43:23 -854.685285 6.6782 BFGS: 362 16:43:26 -854.937276 6.6942 BFGS: 363 16:43:27 -855.190885 6.7100 BFGS: 364 16:43:30 -855.446127 6.7257 BFGS: 365 16:43:30 -855.703016 6.7413 BFGS: 366 16:43:31 -855.961570 6.7567 BFGS: 367 16:43:32 -856.221804 6.7721 BFGS: 368 16:43:36 -856.483733 6.7872 BFGS: 369 16:43:40 -856.747375 6.8023 BFGS: 370 16:43:43 -857.012745 6.8172 BFGS: 371 16:43:44 -857.279862 6.8319 BFGS: 372 16:43:47 -857.548742 6.8466 BFGS: 373 16:43:49 -857.819403 6.8611 BFGS: 374 16:43:53 -858.091863 6.8754 BFGS: 375 16:43:55 -858.366141 6.8896 BFGS: 376 16:43:57 -858.642254 6.9037 BFGS: 377 16:43:59 -858.920222 6.9177 BFGS: 378 16:44:02 -859.200065 6.9315 BFGS: 379 16:44:03 -859.481802 6.9451 BFGS: 380 16:44:04 -859.765453 6.9586 BFGS: 381 16:44:05 -860.051040 6.9720 BFGS: 382 16:44:06 -860.338582 6.9853 BFGS: 383 16:44:07 -860.628103 6.9984 BFGS: 384 16:44:10 -860.919623 7.0113 BFGS: 385 16:44:11 -861.213166 7.0241 BFGS: 386 16:44:13 -861.508755 7.0368 BFGS: 387 16:44:13 -861.806413 7.0493 BFGS: 388 16:44:15 -862.106164 7.0617 BFGS: 389 16:44:16 -862.408034 7.0739 BFGS: 390 16:44:19 -862.712048 7.0860 BFGS: 391 16:44:21 -863.018233 7.0979 BFGS: 392 16:44:24 -863.326614 7.1097 BFGS: 393 16:44:29 -863.637221 7.1213 BFGS: 394 16:44:31 -863.950081 7.1328 BFGS: 395 16:44:35 -864.265223 7.1441 BFGS: 396 16:44:38 -864.582678 7.1553 BFGS: 397 16:44:40 -864.902477 7.1664 BFGS: 398 16:44:43 -865.224651 7.1772 BFGS: 399 16:44:47 -865.549234 7.1880 BFGS: 400 16:44:49 -865.876260 7.1985 BFGS: 401 16:44:51 -866.206410 7.2162 BFGS: 402 16:44:53 -866.539017 7.2227 BFGS: 403 16:44:55 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20.1250 BFGS: 1086 17:10:31 -2257.432358 20.0426 BFGS: 1087 17:10:33 -2261.154623 19.9504 BFGS: 1088 17:10:35 -2264.811286 19.8532 BFGS: 1089 17:10:36 -2268.494040 19.7810 BFGS: 1090 17:10:37 -2272.080378 19.6807 BFGS: 1091 17:10:38 -2275.725818 19.5859 BFGS: 1092 17:10:39 -2279.313925 19.4928 BFGS: 1093 17:10:39 -2282.909707 19.3852 BFGS: 1094 17:10:41 -2286.501466 19.2763 BFGS: 1095 17:10:43 -2290.067077 19.1713 BFGS: 1096 17:10:44 -2293.617718 19.0571 BFGS: 1097 17:10:46 -2297.152719 18.9559 BFGS: 1098 17:10:49 -2300.585260 18.8391 BFGS: 1099 17:10:51 -2304.140629 18.7283 BFGS: 1100 17:10:52 -2307.570096 18.6083 BFGS: 1101 17:10:56 -2311.047213 18.4831 BFGS: 1102 17:10:59 -2314.477007 18.3536 BFGS: 1103 17:11:01 -2317.907500 18.2271 BFGS: 1104 17:11:02 -2321.296387 18.0924 BFGS: 1105 17:11:04 -2324.685458 17.9564 BFGS: 1106 17:11:07 -2328.034969 17.8165 BFGS: 1107 17:11:09 -2331.376937 17.6790 BFGS: 1108 17:11:12 -2334.661009 17.5323 BFGS: 1109 17:11:13 -2337.975720 17.3861 BFGS: 1110 17:11:15 -2341.221906 17.3405 BFGS: 1111 17:11:17 -2344.483012 17.4163 BFGS: 1112 17:11:18 -2347.686418 17.5259 BFGS: 1113 17:11:20 -2350.894583 17.6349 BFGS: 1114 17:11:24 -2354.051664 17.7444 BFGS: 1115 17:11:26 -2357.206758 17.8533 BFGS: 1116 17:11:28 -2360.315239 17.9662 BFGS: 1117 17:11:32 -2363.385266 18.0749 BFGS: 1118 17:11:35 -2366.471601 18.1841 BFGS: 1119 17:11:37 -2369.495273 18.2937 BFGS: 1120 17:11:40 -2372.524608 18.4023 BFGS: 1121 17:11:42 -2375.494780 18.5092 BFGS: 1122 17:11:45 -2378.430867 18.6174 BFGS: 1123 17:11:48 -2381.379282 18.7249 BFGS: 1124 17:11:51 -2384.259378 18.8332 BFGS: 1125 17:11:54 -2387.150496 18.9379 BFGS: 1126 17:11:57 -2389.965452 19.0470 BFGS: 1127 17:12:01 -2392.801960 19.1506 BFGS: 1128 17:12:05 -2395.529876 19.2556 BFGS: 1129 17:12:12 -2398.329828 19.3598 BFGS: 1130 17:12:15 -2401.012151 19.4731 BFGS: 1131 17:12:17 -2403.725101 19.5800 BFGS: 1132 17:12:20 -2406.348892 19.6856 BFGS: 1133 17:12:23 -2409.018509 19.7896 BFGS: 1134 17:12:27 -2411.573700 19.8957 BFGS: 1135 17:12:31 -2414.179425 20.0004 BFGS: 1136 17:12:33 -2416.675181 20.1057 BFGS: 1137 17:12:38 -2419.204511 20.2089 BFGS: 1138 17:12:40 -2421.628330 20.3136 BFGS: 1139 17:12:42 -2424.089873 20.4158 BFGS: 1140 17:12:44 -2426.439364 20.5197 BFGS: 1141 17:12:47 -2428.831604 20.6207 BFGS: 1142 17:12:49 -2431.133398 20.7259 BFGS: 1143 17:12:51 -2433.429222 20.8280 BFGS: 1144 17:12:52 -2435.653972 20.9297 BFGS: 1145 17:12:56 -2437.876238 21.0292 BFGS: 1146 17:12:58 -2440.021625 21.1291 BFGS: 1147 17:13:00 -2442.169973 21.2268 BFGS: 1148 17:13:02 -2444.233282 21.3253 BFGS: 1149 17:13:04 -2446.307568 21.4211 BFGS: 1150 17:13:06 -2448.285887 21.5182 BFGS: 1151 17:13:09 -2450.287572 21.6119 BFGS: 1152 17:13:16 -2452.158884 21.7079 BFGS: 1153 17:13:19 -2454.112123 21.7982 BFGS: 1154 17:13:22 -2455.895809 21.8930 BFGS: 1155 17:13:25 -2457.762546 21.9811 BFGS: 1156 17:13:27 -2459.469618 22.0756 BFGS: 1157 17:13:30 -2461.231250 22.1623 BFGS: 1158 17:13:32 -2462.871530 22.2514 BFGS: 1159 17:13:34 -2464.537949 22.3356 BFGS: 1160 17:13:37 -2466.104083 22.4216 BFGS: 1161 17:13:40 -2467.656222 22.5051 BFGS: 1162 17:13:42 -2469.157531 22.5867 BFGS: 1163 17:13:46 -2470.624708 22.6661 BFGS: 1164 17:13:49 -2472.040321 22.7443 BFGS: 1165 17:13:51 -2473.419205 22.8203 BFGS: 1166 17:13:55 -2474.747500 22.8949 BFGS: 1167 17:13:57 -2476.037885 22.9670 BFGS: 1168 17:14:02 -2477.278448 23.0373 BFGS: 1169 17:14:05 -2478.480595 23.1049 BFGS: 1170 17:14:08 -2479.633520 23.1705 BFGS: 1171 17:14:10 -2480.748097 23.2330 BFGS: 1172 17:14:11 -2481.814001 23.2933 BFGS: 1173 17:14:13 -2482.842212 23.3501 BFGS: 1174 17:14:19 -2483.822330 23.4044 BFGS: 1175 17:14:22 -2484.766084 23.4548 BFGS: 1176 17:14:24 -2485.662417 23.5023 BFGS: 1177 17:14:26 -2486.524561 23.5452 BFGS: 1178 17:14:30 -2487.340076 23.5850 BFGS: 1179 17:14:32 -2488.124697 23.6194 BFGS: 1180 17:14:37 -2488.863581 23.6503 BFGS: 1181 17:14:41 -2489.576430 23.6746 BFGS: 1182 17:14:43 -2490.245425 23.6954 BFGS: 1183 17:14:45 -2490.890952 23.7048 BFGS: 1184 17:14:48 -2491.500422 23.7116 BFGS: 1185 17:14:53 -2492.092589 23.7063 BFGS: 1186 17:14:54 -2492.650542 23.7013 BFGS: 1187 17:14:57 -2493.203658 23.6836 BFGS: 1188 17:15:01 -2493.723305 23.6620 BFGS: 1189 17:15:03 -2494.254901 23.6237 BFGS: 1190 17:15:07 -2494.752700 23.5835 BFGS: 1191 17:15:10 -2495.286578 23.5188 BFGS: 1192 17:15:15 -2495.780836 23.4588 BFGS: 1193 17:15:19 -2496.334181 23.3683 BFGS: 1194 17:15:22 -2496.856405 23.2825 BFGS: 1195 17:15:24 -2497.440181 23.1676 BFGS: 1196 17:15:27 -2498.021841 23.0457 BFGS: 1197 17:15:28 -2498.663516 22.9009 BFGS: 1198 17:15:29 -2499.329024 22.7456 BFGS: 1199 17:15:30 -2500.053173 22.5692 BFGS: 1200 17:15:33 -2500.818028 22.3787 BFGS: 1201 17:15:35 -2501.642462 22.1694 BFGS: 1202 17:15:38 -2502.517213 21.9707 BFGS: 1203 17:15:40 -2503.452399 21.9233 BFGS: 1204 17:15:42 -2504.442655 21.8713 BFGS: 1205 17:15:45 -2505.493542 21.8116 BFGS: 1206 17:15:47 -2506.593707 21.7494 BFGS: 1207 17:15:50 -2507.758937 21.6777 BFGS: 1208 17:15:52 -2508.974823 21.6050 BFGS: 1209 17:15:53 -2510.250434 21.5259 BFGS: 1210 17:15:57 -2511.576313 21.4452 BFGS: 1211 17:16:01 -2512.957106 21.3681 BFGS: 1212 17:16:03 -2514.385977 21.2882 BFGS: 1213 17:16:05 -2515.864998 21.2047 BFGS: 1214 17:16:07 -2517.388854 21.1183 BFGS: 1215 17:16:09 -2518.958091 21.0291 BFGS: 1216 17:16:11 -2520.568326 20.9378 BFGS: 1217 17:16:13 -2522.219919 20.8446 BFGS: 1218 17:16:16 -2523.902748 20.7510 BFGS: 1219 17:16:17 -2525.627934 20.6636 BFGS: 1220 17:16:18 -2527.380518 20.5819 BFGS: 1221 17:16:21 -2529.165688 20.5036 BFGS: 1222 17:16:23 -2530.962205 20.4291 BFGS: 1223 17:16:26 -2532.803280 20.3561 BFGS: 1224 17:16:29 -2534.650062 20.2874 BFGS: 1225 17:16:32 -2536.531857 20.2221 BFGS: 1226 17:16:36 -2538.423124 20.1604 BFGS: 1227 17:16:38 -2540.340551 20.1028 BFGS: 1228 17:16:39 -2542.269090 20.0486 BFGS: 1229 17:16:41 -2544.220860 19.9987 BFGS: 1230 17:16:45 -2546.176086 19.9512 BFGS: 1231 17:16:48 -2548.160179 20.0764 BFGS: 1232 17:16:49 -2550.141140 20.3266 BFGS: 1233 17:16:52 -2552.146280 20.5860 BFGS: 1234 17:16:56 -2554.162719 20.8432 BFGS: 1235 17:16:59 -2556.193791 21.0976 BFGS: 1236 17:17:03 -2558.235748 21.3497 BFGS: 1237 17:17:06 -2560.291283 21.5990 BFGS: 1238 17:17:10 -2562.357430 21.8459 BFGS: 1239 17:17:12 -2564.436240 22.0899 BFGS: 1240 17:17:16 -2566.525296 22.3312 BFGS: 1241 17:17:19 -2568.626233 22.5695 BFGS: 1242 17:17:21 -2570.737003 22.8051 BFGS: 1243 17:17:23 -2572.858998 23.0374 BFGS: 1244 17:17:26 -2574.990428 23.2666 BFGS: 1245 17:17:29 -2577.132584 23.4923 BFGS: 1246 17:17:32 -2579.284359 23.7071 BFGS: 1247 17:17:34 -2581.438908 23.9271 BFGS: 1248 17:17:36 -2583.616229 24.1404 BFGS: 1249 17:17:39 -2585.790857 24.3476 BFGS: 1250 17:17:41 -2587.989381 24.5485 BFGS: 1251 17:17:42 -2590.178392 24.7525 BFGS: 1252 17:17:45 -2592.403541 24.9292 BFGS: 1253 17:17:48 -2594.602470 25.1178 BFGS: 1254 17:17:50 -2596.855400 25.2986 BFGS: 1255 17:17:53 -2599.084923 25.4809 BFGS: 1256 17:17:55 -2601.371593 25.6463 BFGS: 1257 17:17:58 -2603.634055 25.8132 BFGS: 1258 17:18:02 -2605.965804 25.9596 BFGS: 1259 17:18:04 -2608.274343 26.1069 BFGS: 1260 17:18:06 -2610.672045 26.2207 BFGS: 1261 17:18:14 -2613.041822 26.3441 BFGS: 1262 17:18:16 -2615.541850 26.4303 BFGS: 1263 17:18:17 -2618.017781 26.5093 BFGS: 1264 17:18:18 -2620.668896 26.5345 BFGS: 1265 17:18:20 -2623.297523 26.5684 BFGS: 1266 17:18:23 -2626.213001 26.5319 BFGS: 1267 17:18:24 -2629.132592 26.4843 BFGS: 1268 17:18:25 -2632.515172 26.3233 BFGS: 1269 17:18:28 -2635.995297 26.1407 BFGS: 1270 17:18:31 -2640.407587 25.7144 BFGS: 1271 17:18:33 -2645.211057 25.1950 BFGS: 1272 17:18:34 -2653.177176 23.7766 BFGS: 1273 17:18:37 -2664.541449 20.9403 BFGS: 1274 17:18:41 -2668.771885 19.5458 BFGS: 1275 17:18:43 -2673.040698 18.4104 BFGS: 1276 17:18:46 -2676.543584 17.4656 BFGS: 1277 17:18:48 -2679.973805 16.5751 BFGS: 1278 17:18:51 -2683.156257 15.7298 BFGS: 1279 17:18:53 -2686.206513 14.9168 BFGS: 1280 17:18:55 -2689.085489 14.1176 BFGS: 1281 17:18:56 -2691.833804 13.3612 BFGS: 1282 17:18:57 -2694.420478 12.6039 BFGS: 1283 17:18:59 -2696.885123 12.0763 BFGS: 1284 17:19:00 -2699.205265 11.6155 BFGS: 1285 17:19:01 -2701.393540 11.1593 BFGS: 1286 17:19:03 -2703.446390 10.7107 BFGS: 1287 17:19:07 -2705.367841 10.2686 BFGS: 1288 17:19:09 -2707.159440 9.8338 BFGS: 1289 17:19:12 -2708.824467 9.4061 BFGS: 1290 17:19:14 -2710.362397 8.9947 BFGS: 1291 17:19:17 -2711.784202 8.5811 BFGS: 1292 17:19:20 -2713.081774 8.1770 BFGS: 1293 17:19:21 -2714.261728 7.7779 BFGS: 1294 17:19:24 -2715.325676 7.3800 BFGS: 1295 17:19:28 -2716.274448 7.0005 BFGS: 1296 17:19:31 -2717.115077 6.6231 BFGS: 1297 17:19:33 -2717.843407 6.2552 BFGS: 1298 17:19:35 -2718.466363 5.8874 BFGS: 1299 17:19:38 -2718.982324 5.5281 BFGS: 1300 17:19:41 -2719.394842 5.1734 BFGS: 1301 17:19:43 -2719.705885 4.8261 BFGS: 1302 17:19:46 -2719.917588 4.4834 BFGS: 1303 17:19:48 -2720.034697 4.1455 BFGS: 1304 17:19:50 -2720.063265 3.8956 BFGS: 1305 17:19:51 -2720.067011 3.8735 BFGS: 1306 17:19:54 -2720.153965 3.4593 BFGS: 1307 17:19:56 -2720.290305 2.9672 BFGS: 1308 17:19:57 -2720.647870 1.9652 BFGS: 1309 17:19:59 -2721.274402 1.6543 BFGS: 1310 17:20:02 -2721.905359 1.4032 BFGS: 1311 17:20:03 -2722.365561 1.2798 BFGS: 1312 17:20:05 -2722.765648 1.1261 BFGS: 1313 17:20:09 -2723.110631 0.9441 BFGS: 1314 17:20:13 -2723.394930 0.7283 BFGS: 1315 17:20:15 -2723.599397 0.4770 BFGS: 1316 17:20:16 -2723.702357 0.1713 BFGS: 1317 17:20:20 -2723.709925 0.1148 BFGS: 1318 17:20:22 -2723.711617 0.0524 BFGS: 1319 17:20:26 -2723.712059 0.0114 BFGS: 1320 17:20:32 -2723.712091 0.0099 BFGS: 1321 17:20:33 -2723.712107 0.0075 BFGS: 1322 17:20:36 -2723.712117 0.0034 BFGS: 1323 17:20:39 -2723.712120 0.0008 BFGS: 1324 17:20:41 -2723.712120 0.0006 BFGS: 1325 17:20:44 -2723.712120 0.0002 BFGS: 1326 17:20:46 -2723.712120 0.0000 BFGS: 1327 17:20:47 -2723.712120 0.0000 BFGS: 1328 17:20:50 -2723.712120 0.0000 BFGS: 1329 17:20:53 -2723.712120 0.0000 Minimization converged after 1329 steps. Maximum force component: 9.44314920124882e-09 eV/Angstrom Maximum stress component: 2.1719346333261322e-09 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 = [[0.00000000e+00 2.81304368e-01 8.71088197e-01] [1.00531496e-32 7.18695632e-01 8.71088197e-01] [0.00000000e+00 2.81304368e-01 1.28911803e-01] [1.81032385e-32 7.18695632e-01 1.28911803e-01] [8.71088197e-01 0.00000000e+00 2.81304368e-01] [8.71088197e-01 1.15294128e-32 7.18695632e-01] [1.28911803e-01 0.00000000e+00 2.81304368e-01] [1.28911803e-01 1.75300407e-32 7.18695632e-01] [2.81304368e-01 8.71088197e-01 8.07383548e-17] [7.18695632e-01 8.71088197e-01 1.61476710e-16] [2.81304368e-01 1.28911803e-01 8.07383548e-17] [7.18695632e-01 1.28911803e-01 1.61476710e-16] [0.00000000e+00 7.81304368e-01 3.71088197e-01] [1.00488574e-32 2.18695632e-01 3.71088197e-01] [0.00000000e+00 7.81304368e-01 6.28911803e-01] [1.79746862e-32 2.18695632e-01 6.28911803e-01] [8.71088197e-01 5.00000000e-01 7.81304368e-01] [8.71088197e-01 5.00000000e-01 2.18695632e-01] [1.28911803e-01 5.00000000e-01 7.81304368e-01] [1.28911803e-01 5.00000000e-01 2.18695632e-01] [2.81304368e-01 3.71088197e-01 5.00000000e-01] [7.18695632e-01 3.71088197e-01 5.00000000e-01] [2.81304368e-01 6.28911803e-01 5.00000000e-01] [7.18695632e-01 6.28911803e-01 5.00000000e-01] [5.00000000e-01 2.81304368e-01 3.71088197e-01] [5.00000000e-01 7.18695632e-01 3.71088197e-01] [5.00000000e-01 2.81304368e-01 6.28911803e-01] [5.00000000e-01 7.18695632e-01 6.28911803e-01] [3.71088197e-01 0.00000000e+00 7.81304368e-01] [3.71088197e-01 1.14664839e-32 2.18695632e-01] [6.28911803e-01 0.00000000e+00 7.81304368e-01] [6.28911803e-01 1.24070060e-32 2.18695632e-01] [7.81304368e-01 8.71088197e-01 5.00000000e-01] [2.18695632e-01 8.71088197e-01 5.00000000e-01] [7.81304368e-01 1.28911803e-01 5.00000000e-01] [2.18695632e-01 1.28911803e-01 5.00000000e-01] [5.00000000e-01 7.81304368e-01 8.71088197e-01] [5.00000000e-01 2.18695632e-01 8.71088197e-01] [5.00000000e-01 7.81304368e-01 1.28911803e-01] [5.00000000e-01 2.18695632e-01 1.28911803e-01] [3.71088197e-01 5.00000000e-01 2.81304368e-01] [3.71088197e-01 5.00000000e-01 7.18695632e-01] [6.28911803e-01 5.00000000e-01 2.81304368e-01] [6.28911803e-01 5.00000000e-01 7.18695632e-01] [7.81304368e-01 3.71088197e-01 8.07383548e-17] [2.18695632e-01 3.71088197e-01 1.61476710e-16] [7.81304368e-01 6.28911803e-01 8.07383548e-17] [2.18695632e-01 6.28911803e-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] [0.00000000e+00 3.87345858e-01 7.04035052e-01] [1.02763984e-32 6.12654142e-01 7.04035052e-01] [0.00000000e+00 3.87345858e-01 2.95964948e-01] [1.66913895e-32 6.12654142e-01 2.95964948e-01] [7.04035052e-01 0.00000000e+00 3.87345858e-01] [7.04035052e-01 1.32177881e-32 6.12654142e-01] [2.95964948e-01 0.00000000e+00 3.87345858e-01] [2.95964948e-01 1.37374000e-32 6.12654142e-01] [3.87345858e-01 7.04035052e-01 8.07383548e-17] [6.12654142e-01 7.04035052e-01 1.61476710e-16] [3.87345858e-01 2.95964948e-01 8.07383548e-17] [6.12654142e-01 2.95964948e-01 1.61476710e-16] [0.00000000e+00 8.87345858e-01 2.04035052e-01] [1.02675244e-32 1.12654142e-01 2.04035052e-01] [0.00000000e+00 8.87345858e-01 7.95964948e-01] [1.66870518e-32 1.12654142e-01 7.95964948e-01] [7.04035052e-01 5.00000000e-01 8.87345858e-01] [7.04035052e-01 5.00000000e-01 1.12654142e-01] [2.95964948e-01 5.00000000e-01 8.87345858e-01] [2.95964948e-01 5.00000000e-01 1.12654142e-01] [3.87345858e-01 2.04035052e-01 5.00000000e-01] [6.12654142e-01 2.04035052e-01 5.00000000e-01] [3.87345858e-01 7.95964948e-01 5.00000000e-01] [6.12654142e-01 7.95964948e-01 5.00000000e-01] [5.00000000e-01 3.87345858e-01 2.04035052e-01] [5.00000000e-01 6.12654142e-01 2.04035052e-01] [5.00000000e-01 3.87345858e-01 7.95964948e-01] [5.00000000e-01 6.12654142e-01 7.95964948e-01] [2.04035052e-01 0.00000000e+00 8.87345858e-01] [2.04035052e-01 1.32274609e-32 1.12654142e-01] [7.95964948e-01 0.00000000e+00 8.87345858e-01] [7.95964948e-01 1.32211719e-32 1.12654142e-01] [8.87345858e-01 7.04035052e-01 5.00000000e-01] [1.12654142e-01 7.04035052e-01 5.00000000e-01] [8.87345858e-01 2.95964948e-01 5.00000000e-01] [1.12654142e-01 2.95964948e-01 5.00000000e-01] [5.00000000e-01 8.87345858e-01 7.04035052e-01] [5.00000000e-01 1.12654142e-01 7.04035052e-01] [5.00000000e-01 8.87345858e-01 2.95964948e-01] [5.00000000e-01 1.12654142e-01 2.95964948e-01] [2.04035052e-01 5.00000000e-01 3.87345858e-01] [2.04035052e-01 5.00000000e-01 6.12654142e-01] [7.95964948e-01 5.00000000e-01 3.87345858e-01] [7.95964948e-01 5.00000000e-01 6.12654142e-01] [8.87345858e-01 2.04035052e-01 8.07383548e-17] [1.12654142e-01 2.04035052e-01 1.61476710e-16] [8.87345858e-01 7.95964948e-01 8.07383548e-17] [1.12654142e-01 7.95964948e-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([[5.979377548737552, 4.459736609048115e-37, 0.0], [-3.138729422647451e-37, 5.979377548737552, 0.0], [0.0, 0.0, 5.979377548737552]]) forces = [[-4.40956108e-46 8.40035154e-09 -7.83359394e-09] [ 4.40956108e-46 -8.40035154e-09 -7.83359394e-09] [-4.40956108e-46 8.40035154e-09 7.83359394e-09] [-1.25783925e-29 -8.40035154e-09 7.83359394e-09] [-7.83359394e-09 -5.84270945e-46 8.40035154e-09] [-7.83359394e-09 -5.84270945e-46 -8.40035154e-09] [ 7.83359394e-09 5.84270945e-46 8.40035154e-09] [ 7.83359394e-09 5.84270945e-46 -8.40035154e-09] [ 8.40035154e-09 -7.83359394e-09 0.00000000e+00] [-8.40035154e-09 -7.83359394e-09 0.00000000e+00] [ 8.40035154e-09 7.83359394e-09 6.28919625e-30] [-8.40035154e-09 7.83359394e-09 -6.28919625e-30] [-4.40956108e-46 8.40035154e-09 -7.83359394e-09] [ 4.40956108e-46 -8.40035154e-09 -7.83359394e-09] [ 1.25783925e-29 8.40035154e-09 7.83359394e-09] [ 4.40956108e-46 -8.40035154e-09 7.83359394e-09] [-7.83359394e-09 -5.84270945e-46 8.40035154e-09] [-7.83359394e-09 -5.84270945e-46 -8.40035154e-09] [ 7.83359394e-09 6.28919625e-30 8.40035154e-09] [ 7.83359394e-09 -6.28919625e-30 -8.40035154e-09] [ 8.40035154e-09 -7.83359394e-09 0.00000000e+00] [-8.40035154e-09 -7.83359394e-09 0.00000000e+00] [ 8.40035154e-09 7.83359394e-09 0.00000000e+00] [-8.40035154e-09 7.83359394e-09 0.00000000e+00] [-6.28919625e-30 8.40035154e-09 -7.83359394e-09] [ 4.40956108e-46 -8.40035154e-09 -7.83359394e-09] [ 6.28919625e-30 8.40035154e-09 7.83359394e-09] [-6.28919625e-30 -8.40035154e-09 7.83359394e-09] [-7.83359394e-09 -5.84270945e-46 8.40035154e-09] [-7.83359394e-09 -5.84270945e-46 -8.40035154e-09] [ 7.83359394e-09 5.84270945e-46 8.40035154e-09] [ 7.83359394e-09 -1.25783925e-29 -8.40035154e-09] [ 8.40035154e-09 -7.83359394e-09 0.00000000e+00] [-8.40035154e-09 -7.83359394e-09 0.00000000e+00] [ 8.40035154e-09 7.83359394e-09 0.00000000e+00] [-8.40035154e-09 7.83359394e-09 0.00000000e+00] [-6.28919625e-30 8.40035154e-09 -7.83359394e-09] [ 4.40956108e-46 -8.40035154e-09 -7.83359394e-09] [ 6.28919625e-30 8.40035154e-09 7.83359394e-09] [-6.28919625e-30 -8.40035154e-09 7.83359394e-09] [-7.83359394e-09 -6.28919625e-30 8.40035154e-09] [-7.83359394e-09 -5.84270945e-46 -8.40035154e-09] [ 7.83359394e-09 6.28919625e-30 8.40035154e-09] [ 7.83359394e-09 -6.28919625e-30 -8.40035154e-09] [ 8.40035154e-09 -7.83359394e-09 -6.28919625e-30] [-8.40035154e-09 -7.83359394e-09 0.00000000e+00] [ 8.40035154e-09 7.83359394e-09 6.28919625e-30] [-8.40035154e-09 7.83359394e-09 -6.28919625e-30] [-9.44314920e-09 -9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 -9.44314920e-09 9.44314920e-09] [-9.44314920e-09 9.44314920e-09 9.44314920e-09] [-9.44314920e-09 -9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 -9.44314920e-09 9.44314920e-09] [-9.44314920e-09 9.44314920e-09 9.44314920e-09] [-9.44314920e-09 -9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 -9.44314920e-09 9.44314920e-09] [-9.44314920e-09 9.44314920e-09 9.44314920e-09] [-9.44314920e-09 -9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 -9.44314920e-09 9.44314920e-09] [-9.44314920e-09 9.44314920e-09 9.44314920e-09] [ 9.44314920e-09 9.44314920e-09 9.44314920e-09] [-9.44314920e-09 -9.44314920e-09 9.44314920e-09] [-9.44314920e-09 9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 -9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 9.44314920e-09 9.44314920e-09] [-9.44314920e-09 -9.44314920e-09 9.44314920e-09] [-9.44314920e-09 9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 -9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 9.44314920e-09 9.44314920e-09] [-9.44314920e-09 -9.44314920e-09 9.44314920e-09] [-9.44314920e-09 9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 -9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 9.44314920e-09 9.44314920e-09] [-9.44314920e-09 -9.44314920e-09 9.44314920e-09] [-9.44314920e-09 9.44314920e-09 -9.44314920e-09] [ 9.44314920e-09 -9.44314920e-09 -9.44314920e-09] [-4.15506277e-46 7.91552430e-09 6.58080092e-09] [ 4.15506277e-46 -7.91552430e-09 6.58080092e-09] [-4.15506277e-46 7.91552430e-09 -6.58080092e-09] [ 4.15506277e-46 -7.91552430e-09 -6.58080092e-09] [ 6.58080092e-09 4.90831003e-46 7.91552430e-09] [ 6.58080092e-09 4.90831003e-46 -7.91552430e-09] [-6.58080092e-09 -4.90831003e-46 7.91552430e-09] [-6.58080092e-09 -4.90831003e-46 -7.91552430e-09] [ 7.91552430e-09 6.58080092e-09 0.00000000e+00] [-7.91552430e-09 6.58080092e-09 0.00000000e+00] [ 7.91552430e-09 -6.58080092e-09 0.00000000e+00] [-7.91552430e-09 -6.58080092e-09 0.00000000e+00] [-4.15506277e-46 7.91552430e-09 6.58080092e-09] [ 4.15506277e-46 -7.91552430e-09 6.58080092e-09] [-4.15506277e-46 7.91552430e-09 -6.58080092e-09] [ 4.15506277e-46 -7.91552430e-09 -6.58080092e-09] [ 6.58080092e-09 4.90831003e-46 7.91552430e-09] [ 6.58080092e-09 4.90831003e-46 -7.91552430e-09] [-6.58080092e-09 -4.90831003e-46 7.91552430e-09] [-6.58080092e-09 -4.90831003e-46 -7.91552430e-09] [ 7.91552430e-09 6.58080092e-09 0.00000000e+00] [-7.91552430e-09 6.58080092e-09 0.00000000e+00] [ 7.91552430e-09 -6.58080092e-09 0.00000000e+00] [-7.91552430e-09 -6.58080092e-09 0.00000000e+00] [-4.15506277e-46 7.91552430e-09 6.58080092e-09] [ 4.15506277e-46 -7.91552430e-09 6.58080092e-09] [-4.15506277e-46 7.91552430e-09 -6.58080092e-09] [ 4.15506277e-46 -7.91552430e-09 -6.58080092e-09] [ 6.58080092e-09 4.90831003e-46 7.91552430e-09] [ 6.58080092e-09 4.90831003e-46 -7.91552430e-09] [-6.58080092e-09 -4.90831003e-46 7.91552430e-09] [-6.58080092e-09 -4.90831003e-46 -7.91552430e-09] [ 7.91552430e-09 6.58080092e-09 0.00000000e+00] [-7.91552430e-09 6.58080092e-09 0.00000000e+00] [ 7.91552430e-09 -6.58080092e-09 0.00000000e+00] [-7.91552430e-09 -6.58080092e-09 0.00000000e+00] [-4.15506277e-46 7.91552430e-09 6.58080092e-09] [ 4.15506277e-46 -7.91552430e-09 6.58080092e-09] [-4.15506277e-46 7.91552430e-09 -6.58080092e-09] [ 4.15506277e-46 -7.91552430e-09 -6.58080092e-09] [ 6.58080092e-09 4.90831003e-46 7.91552430e-09] [ 6.58080092e-09 4.90831003e-46 -7.91552430e-09] [-6.58080092e-09 -4.90831003e-46 7.91552430e-09] [-6.58080092e-09 -4.90831003e-46 -7.91552430e-09] [ 7.91552430e-09 6.58080092e-09 0.00000000e+00] [-7.91552430e-09 6.58080092e-09 0.00000000e+00] [ 7.91552430e-09 -6.58080092e-09 0.00000000e+00] [-7.91552430e-09 -6.58080092e-09 0.00000000e+00] [-8.25457008e-30 -6.28919625e-30 4.16659251e-29] [-7.38980559e-29 -5.66027662e-29 -8.50024180e-30] [ 1.21067028e-28 1.25783925e-29 2.51567850e-29] [-6.92794274e-29 -8.17595512e-29 -3.14459812e-30] [-4.40243737e-29 -5.97473644e-29 1.72952897e-29] [-1.76883644e-29 2.51567850e-29 3.14459812e-30] [-4.32382242e-29 -5.34581681e-29 -3.14459812e-30] [ 6.28919625e-30 2.51567850e-29 1.19887803e-29]] stress = [2.17193463e-09 2.17193463e-09 2.17193463e-09 0.00000000e+00 0.00000000e+00 1.47094767e-32] energy per atom = -20.027295003481044 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0