element(s): ['B', 'N'] AFLOW prototype label: A13B2_hR15_166_a2h_c Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4905681', '2.2603075', '0.11517925', '0.30329954', '0.81962341', '0.50457449', '0.83087705'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.82789204 0.17210796 0.4754075 ] [0.89123248 0.10876752 0.61334201] [0. 0. 0.11517925]] spacegroup = 166 cell = [[5.4906, 0, 0], [-2.7453, 4.7549990820188, 0], [0, 0, 12.4104]] ========================================= Step Time Energy fmax BFGS: 0 16:15:07 -32.372503 23.9715 BFGS: 1 16:15:07 -60.073947 21.6104 BFGS: 2 16:15:07 -71.601470 16.6975 BFGS: 3 16:15:07 -80.429066 13.1303 BFGS: 4 16:15:07 -89.013419 10.4827 BFGS: 5 16:15:07 -96.231151 9.7756 BFGS: 6 16:15:08 -100.550656 9.3086 BFGS: 7 16:15:08 -104.009731 9.0601 BFGS: 8 16:15:08 -106.759358 8.9738 BFGS: 9 16:15:08 -108.932188 8.8227 BFGS: 10 16:15:08 -110.985381 8.7344 BFGS: 11 16:15:08 -112.930310 8.6706 BFGS: 12 16:15:09 -114.785672 8.6304 BFGS: 13 16:15:09 -116.563224 8.6104 BFGS: 14 16:15:09 -118.274639 8.6077 BFGS: 15 16:15:09 -119.927556 8.6184 BFGS: 16 16:15:10 -121.538804 8.6441 BFGS: 17 16:15:10 -123.112706 8.6817 BFGS: 18 16:15:10 -124.656005 8.7294 BFGS: 19 16:15:11 -126.169225 8.7838 BFGS: 20 16:15:11 -127.667322 8.8486 BFGS: 21 16:15:12 -129.147253 8.9205 BFGS: 22 16:15:12 -130.611750 8.9988 BFGS: 23 16:15:12 -132.061053 9.0822 BFGS: 24 16:15:12 -133.504170 9.1737 BFGS: 25 16:15:13 -134.940480 9.2726 BFGS: 26 16:15:13 -136.369657 9.3799 BFGS: 27 16:15:13 -137.773339 9.4911 BFGS: 28 16:15:14 -139.090740 9.5871 BFGS: 29 16:15:14 -140.278273 9.6548 BFGS: 30 16:15:14 -141.365255 9.7049 BFGS: 31 16:15:14 -142.381311 9.7469 BFGS: 32 16:15:15 -143.352442 9.7947 BFGS: 33 16:15:15 -144.290001 9.8636 BFGS: 34 16:15:15 -145.212810 9.9875 BFGS: 35 16:15:16 -146.168733 10.2341 BFGS: 36 16:15:16 -147.234384 9.9238 BFGS: 37 16:15:16 -148.082697 9.3769 BFGS: 38 16:15:16 -148.891982 9.2331 BFGS: 39 16:15:17 -149.687246 9.1375 BFGS: 40 16:15:17 -150.479086 9.0678 BFGS: 41 16:15:17 -151.268225 9.0178 BFGS: 42 16:15:18 -152.049916 8.9799 BFGS: 43 16:15:18 -152.818486 8.9463 BFGS: 44 16:15:18 -153.569989 8.9122 BFGS: 45 16:15:19 -154.302559 8.8757 BFGS: 46 16:15:19 -155.015826 8.8362 BFGS: 47 16:15:19 -155.710283 8.7941 BFGS: 48 16:15:20 -156.386858 8.7501 BFGS: 49 16:15:20 -157.046670 8.7049 BFGS: 50 16:15:20 -157.690888 8.6590 BFGS: 51 16:15:21 -158.320665 8.6132 BFGS: 52 16:15:21 -158.937053 8.5638 BFGS: 53 16:15:22 -159.541008 8.5201 BFGS: 54 16:15:22 -160.133580 8.4773 BFGS: 55 16:15:22 -160.715748 8.4360 BFGS: 56 16:15:23 -161.288383 8.3967 BFGS: 57 16:15:23 -161.852290 8.3595 BFGS: 58 16:15:23 -162.408217 8.3244 BFGS: 59 16:15:24 -162.956864 8.2913 BFGS: 60 16:15:24 -163.498881 8.2602 BFGS: 61 16:15:25 -164.034871 8.2308 BFGS: 62 16:15:26 -164.565384 8.2028 BFGS: 63 16:15:26 -165.090920 8.1760 BFGS: 64 16:15:27 -165.611925 8.1501 BFGS: 65 16:15:27 -166.128793 8.1248 BFGS: 66 16:15:28 -166.641869 8.1000 BFGS: 67 16:15:28 -167.151450 8.0753 BFGS: 68 16:15:29 -167.657795 8.0507 BFGS: 69 16:15:29 -168.161123 8.0262 BFGS: 70 16:15:29 -168.661628 8.0017 BFGS: 71 16:15:30 -169.159475 7.9772 BFGS: 72 16:15:30 -169.654817 7.9527 BFGS: 73 16:15:31 -170.147787 7.9285 BFGS: 74 16:15:31 -170.638514 7.9045 BFGS: 75 16:15:32 -171.127119 7.8809 BFGS: 76 16:15:32 -171.613719 7.8577 BFGS: 77 16:15:32 -172.098436 7.8352 BFGS: 78 16:15:33 -172.581389 7.8134 BFGS: 79 16:15:33 -173.062705 7.7925 BFGS: 80 16:15:34 -173.542519 7.7727 BFGS: 81 16:15:34 -174.020973 7.7542 BFGS: 82 16:15:34 -174.498222 7.7371 BFGS: 83 16:15:35 -174.974439 7.7218 BFGS: 84 16:15:35 -175.449810 7.7084 BFGS: 85 16:15:36 -175.924550 7.6972 BFGS: 86 16:15:36 -176.398895 7.6888 BFGS: 87 16:15:37 -176.873118 7.6834 BFGS: 88 16:15:37 -177.347525 7.6816 BFGS: 89 16:15:37 -177.822314 7.6831 BFGS: 90 16:15:38 -178.298166 7.6902 BFGS: 91 16:15:38 -178.775932 7.7035 BFGS: 92 16:15:39 -179.256646 7.7243 BFGS: 93 16:15:39 -179.741228 7.7542 BFGS: 94 16:15:40 -180.231288 7.7957 BFGS: 95 16:15:40 -180.716883 7.6274 BFGS: 96 16:15:41 -181.189048 7.6313 BFGS: 97 16:15:41 -181.663510 7.6434 BFGS: 98 16:15:41 -182.141198 7.6640 BFGS: 99 16:15:42 -182.618242 7.6802 BFGS: 100 16:15:43 -183.102868 7.7167 BFGS: 101 16:15:43 -183.573373 7.7201 BFGS: 102 16:15:44 -184.062574 7.7636 BFGS: 103 16:15:44 -184.544612 7.7939 BFGS: 104 16:15:45 -185.046066 7.8590 BFGS: 105 16:15:45 -185.559439 7.9426 BFGS: 106 16:15:46 -186.088031 8.0486 BFGS: 107 16:15:46 -186.636206 8.1790 BFGS: 108 16:15:47 -187.209990 8.3465 BFGS: 109 16:15:47 -187.818632 8.5572 BFGS: 110 16:15:48 -188.474520 8.8216 BFGS: 111 16:15:48 -189.195070 9.1511 BFGS: 112 16:15:49 -190.003428 9.5537 BFGS: 113 16:15:49 -190.908491 9.9934 BFGS: 114 16:15:50 -191.860745 10.3533 BFGS: 115 16:15:50 -192.904064 10.7306 BFGS: 116 16:15:50 -193.983918 11.0526 BFGS: 117 16:15:50 -195.057548 11.3179 BFGS: 118 16:15:51 -196.068388 11.5164 BFGS: 119 16:15:51 -197.106013 11.7345 BFGS: 120 16:15:51 -198.143610 11.9747 BFGS: 121 16:15:51 -199.264700 12.1996 BFGS: 122 16:15:51 -200.191029 12.3767 BFGS: 123 16:15:51 -201.046822 12.5267 BFGS: 124 16:15:51 -201.799819 12.5701 BFGS: 125 16:15:51 -202.468961 12.5884 BFGS: 126 16:15:51 -203.050906 12.5912 BFGS: 127 16:15:52 -203.598811 12.5976 BFGS: 128 16:15:52 -204.091133 12.6083 BFGS: 129 16:15:52 -204.581168 12.6446 BFGS: 130 16:15:53 -205.047581 12.6965 BFGS: 131 16:15:53 -205.514817 12.7506 BFGS: 132 16:15:54 -205.971001 12.7562 BFGS: 133 16:15:54 -206.415110 12.6416 BFGS: 134 16:15:55 -206.829746 12.3800 BFGS: 135 16:15:55 -207.274042 12.0762 BFGS: 136 16:15:55 -207.725861 11.8139 BFGS: 137 16:15:56 -208.204139 11.6208 BFGS: 138 16:15:56 -208.658692 11.4696 BFGS: 139 16:15:56 -209.111317 11.3531 BFGS: 140 16:15:57 -209.560419 11.2579 BFGS: 141 16:15:57 -210.005639 11.1751 BFGS: 142 16:15:57 -210.447319 11.1000 BFGS: 143 16:15:58 -210.895722 11.0323 BFGS: 144 16:15:58 -211.330917 10.9629 BFGS: 145 16:15:59 -211.766961 10.8981 BFGS: 146 16:15:59 -212.199384 10.8350 BFGS: 147 16:16:00 -212.631000 10.7744 BFGS: 148 16:16:00 -213.061958 10.7156 BFGS: 149 16:16:01 -213.492405 10.6580 BFGS: 150 16:16:01 -213.924440 10.6021 BFGS: 151 16:16:02 -214.365566 10.5498 BFGS: 152 16:16:02 -214.793470 10.4898 BFGS: 153 16:16:03 -215.221991 10.4327 BFGS: 154 16:16:03 -215.655110 10.3791 BFGS: 155 16:16:04 -216.089976 10.3253 BFGS: 156 16:16:04 -216.517948 10.2679 BFGS: 157 16:16:05 -216.946526 10.2124 BFGS: 158 16:16:05 -217.375453 10.1580 BFGS: 159 16:16:05 -217.804577 10.1040 BFGS: 160 16:16:06 -218.233812 10.0500 BFGS: 161 16:16:07 -218.663103 9.9959 BFGS: 162 16:16:07 -219.092410 9.9416 BFGS: 163 16:16:08 -219.521694 9.8870 BFGS: 164 16:16:08 -219.950919 9.8321 BFGS: 165 16:16:09 -220.385396 9.7800 BFGS: 166 16:16:09 -220.813531 9.7219 BFGS: 167 16:16:10 -221.241856 9.6650 BFGS: 168 16:16:10 -221.670149 9.6085 BFGS: 169 16:16:11 -222.098268 9.5520 BFGS: 170 16:16:11 -222.526122 9.4953 BFGS: 171 16:16:12 -222.953641 9.4383 BFGS: 172 16:16:12 -223.380766 9.3810 BFGS: 173 16:16:13 -223.810047 9.3252 BFGS: 174 16:16:13 -224.235768 9.2656 BFGS: 175 16:16:13 -224.661137 9.2068 BFGS: 176 16:16:14 -225.085987 9.1481 BFGS: 177 16:16:14 -225.510209 9.0892 BFGS: 178 16:16:15 -225.933727 9.0302 BFGS: 179 16:16:15 -226.356472 8.9709 BFGS: 180 16:16:15 -226.778385 8.9113 BFGS: 181 16:16:16 -227.199404 8.8516 BFGS: 182 16:16:16 -227.619472 8.7916 BFGS: 183 16:16:17 -228.038530 8.7314 BFGS: 184 16:16:17 -228.456519 8.6711 BFGS: 185 16:16:18 -228.873381 8.6106 BFGS: 186 16:16:18 -229.289059 8.5500 BFGS: 187 16:16:19 -229.703496 8.4892 BFGS: 188 16:16:19 -230.116635 8.4284 BFGS: 189 16:16:20 -230.528421 8.3676 BFGS: 190 16:16:20 -230.938800 8.3067 BFGS: 191 16:16:20 -231.347716 8.2457 BFGS: 192 16:16:21 -231.755118 8.1848 BFGS: 193 16:16:21 -232.160954 8.1239 BFGS: 194 16:16:21 -232.565175 8.0631 BFGS: 195 16:16:22 -232.967731 8.0023 BFGS: 196 16:16:22 -233.368575 7.9417 BFGS: 197 16:16:23 -233.767663 7.8811 BFGS: 198 16:16:23 -234.164952 7.8207 BFGS: 199 16:16:24 -234.560398 7.7605 BFGS: 200 16:16:24 -234.953965 7.7005 BFGS: 201 16:16:25 -235.345613 7.6408 BFGS: 202 16:16:25 -235.735309 7.5812 BFGS: 203 16:16:26 -236.123020 7.5220 BFGS: 204 16:16:26 -236.506942 7.3279 BFGS: 205 16:16:26 -236.896088 7.3307 BFGS: 206 16:16:27 -237.279023 7.3005 BFGS: 207 16:16:27 -237.658230 7.2568 BFGS: 208 16:16:27 -238.034629 7.2069 BFGS: 209 16:16:28 -238.408609 7.1544 BFGS: 210 16:16:28 -238.780335 7.1009 BFGS: 211 16:16:29 -239.149877 7.0471 BFGS: 212 16:16:29 -239.517261 6.9934 BFGS: 213 16:16:29 -239.882495 6.9399 BFGS: 214 16:16:30 -240.245581 6.8869 BFGS: 215 16:16:30 -240.606522 6.8344 BFGS: 216 16:16:30 -240.965138 6.6232 BFGS: 217 16:16:31 -241.318184 6.5639 BFGS: 218 16:16:31 -241.666893 6.5108 BFGS: 219 16:16:31 -242.012191 6.4570 BFGS: 220 16:16:32 -242.354483 6.4026 BFGS: 221 16:16:32 -242.693983 6.3481 BFGS: 222 16:16:32 -243.030821 6.2941 BFGS: 223 16:16:32 -243.365089 6.2410 BFGS: 224 16:16:33 -243.696861 6.1889 BFGS: 225 16:16:33 -244.026207 6.1381 BFGS: 226 16:16:33 -244.353201 6.0887 BFGS: 227 16:16:34 -244.677921 6.0409 BFGS: 228 16:16:34 -245.000456 5.9949 BFGS: 229 16:16:34 -245.320908 5.9509 BFGS: 230 16:16:34 -245.639391 5.9090 BFGS: 231 16:16:35 -245.952166 5.8633 BFGS: 232 16:16:35 -246.266679 5.8259 BFGS: 233 16:16:35 -246.579658 5.7914 BFGS: 234 16:16:36 -246.891228 5.7592 BFGS: 235 16:16:36 -247.201495 5.7286 BFGS: 236 16:16:36 -247.510507 5.6982 BFGS: 237 16:16:37 -247.818189 5.6659 BFGS: 238 16:16:37 -248.111359 5.6185 BFGS: 239 16:16:37 -248.397609 5.5584 BFGS: 240 16:16:38 -248.697623 5.4918 BFGS: 241 16:16:38 -248.992917 5.3983 BFGS: 242 16:16:38 -249.275905 5.2657 BFGS: 243 16:16:38 -249.544316 5.0892 BFGS: 244 16:16:39 -249.819014 4.8843 BFGS: 245 16:16:39 -250.077551 4.6390 BFGS: 246 16:16:40 -250.318147 4.3776 BFGS: 247 16:16:40 -250.555911 4.1180 BFGS: 248 16:16:40 -250.778067 3.8608 BFGS: 249 16:16:41 -250.981411 3.6093 BFGS: 250 16:16:41 -251.175516 3.3715 BFGS: 251 16:16:41 -251.370518 3.1548 BFGS: 252 16:16:42 -251.551593 2.9504 BFGS: 253 16:16:42 -251.720213 2.7590 BFGS: 254 16:16:42 -251.874320 2.5779 BFGS: 255 16:16:42 -251.981452 2.3911 BFGS: 256 16:16:43 -252.107601 2.2287 BFGS: 257 16:16:43 -252.221003 2.0764 BFGS: 258 16:16:43 -252.322639 2.1515 BFGS: 259 16:16:43 -252.413624 2.2921 BFGS: 260 16:16:44 -252.457699 2.4554 BFGS: 261 16:16:44 -252.530172 2.5787 BFGS: 262 16:16:44 -252.584311 2.6997 BFGS: 263 16:16:45 -252.643615 2.8014 BFGS: 264 16:16:45 -252.698134 2.8924 BFGS: 265 16:16:46 -252.748895 2.9726 BFGS: 266 16:16:46 -252.796824 3.0418 BFGS: 267 16:16:46 -252.842747 3.0998 BFGS: 268 16:16:46 -252.887374 3.1469 BFGS: 269 16:16:47 -252.931294 3.1833 BFGS: 270 16:16:47 -252.974967 3.2102 BFGS: 271 16:16:48 -253.018724 3.2286 BFGS: 272 16:16:48 -253.062772 3.2401 BFGS: 273 16:16:48 -253.106596 3.2476 BFGS: 274 16:16:48 -253.151430 3.2488 BFGS: 275 16:16:49 -253.195428 3.1314 BFGS: 276 16:16:49 -253.242159 3.1493 BFGS: 277 16:16:49 -253.288731 3.1589 BFGS: 278 16:16:50 -253.334902 3.1639 BFGS: 279 16:16:50 -253.379030 3.1689 BFGS: 280 16:16:50 -253.424302 3.1698 BFGS: 281 16:16:51 -253.468792 3.1701 BFGS: 282 16:16:51 -253.512361 3.1700 BFGS: 283 16:16:51 -253.554889 3.1696 BFGS: 284 16:16:51 -253.596283 3.1687 BFGS: 285 16:16:52 -253.636470 3.1673 BFGS: 286 16:16:52 -253.675405 3.1650 BFGS: 287 16:16:52 -253.713068 3.1615 BFGS: 288 16:16:53 -253.749465 3.1565 BFGS: 289 16:16:53 -253.784626 3.1497 BFGS: 290 16:16:53 -253.818611 3.1407 BFGS: 291 16:16:53 -253.851504 3.1292 BFGS: 292 16:16:54 -253.878284 3.1208 BFGS: 293 16:16:54 -253.909320 3.1040 BFGS: 294 16:16:54 -253.939628 3.0845 BFGS: 295 16:16:55 -253.969370 3.0624 BFGS: 296 16:16:55 -253.998706 3.0382 BFGS: 297 16:16:55 -254.027785 3.0123 BFGS: 298 16:16:56 -254.056737 2.9855 BFGS: 299 16:16:56 -254.085663 2.9583 BFGS: 300 16:16:56 -254.114639 2.9315 BFGS: 301 16:16:57 -254.130188 2.9178 BFGS: 302 16:16:57 -254.144374 2.9064 BFGS: 303 16:16:57 -254.173552 2.8835 BFGS: 304 16:16:58 -254.202886 2.8624 BFGS: 305 16:16:58 -254.232382 2.8434 BFGS: 306 16:16:58 -254.260995 2.9231 BFGS: 307 16:16:58 -254.286391 2.9098 BFGS: 308 16:16:59 -254.311990 2.8977 BFGS: 309 16:16:59 -254.331399 3.0329 BFGS: 310 16:16:59 -254.355863 3.0274 BFGS: 311 16:17:00 -254.379885 3.0223 BFGS: 312 16:17:00 -254.403682 3.0180 BFGS: 313 16:17:00 -254.423848 3.0341 BFGS: 314 16:17:00 -254.448056 3.0281 BFGS: 315 16:17:01 -254.472573 3.0231 BFGS: 316 16:17:01 -254.484888 3.0267 BFGS: 317 16:17:01 -254.509839 3.0235 BFGS: 318 16:17:02 -254.493911 3.0448 BFGS: 319 16:17:02 -254.519048 3.0430 BFGS: 320 16:17:02 -254.532040 3.0483 BFGS: 321 16:17:03 -254.557105 3.0475 BFGS: 322 16:17:03 -254.582077 3.0473 BFGS: 323 16:17:03 -254.606925 3.0474 BFGS: 324 16:17:04 -254.631622 3.0478 BFGS: 325 16:17:04 -254.656141 3.0486 BFGS: 326 16:17:04 -254.680459 3.0495 BFGS: 327 16:17:04 -254.704555 3.0507 BFGS: 328 16:17:05 -254.728407 3.0520 BFGS: 329 16:17:05 -254.751996 3.0534 BFGS: 330 16:17:05 -254.775304 3.0548 BFGS: 331 16:17:05 -254.798314 3.0563 BFGS: 332 16:17:06 -254.821010 3.0578 BFGS: 333 16:17:06 -254.843379 3.0593 BFGS: 334 16:17:06 -254.865409 3.0607 BFGS: 335 16:17:07 -254.887091 3.0620 BFGS: 336 16:17:07 -254.908419 3.0631 BFGS: 337 16:17:07 -254.934079 3.0631 BFGS: 338 16:17:07 -254.954785 3.0639 BFGS: 339 16:17:08 -254.975236 3.0644 BFGS: 340 16:17:08 -255.015556 3.0606 BFGS: 341 16:17:08 -255.036057 3.0602 BFGS: 342 16:17:09 -255.060310 3.0585 BFGS: 343 16:17:09 -255.080842 3.0568 BFGS: 344 16:17:09 -255.101599 3.0541 BFGS: 345 16:17:09 -255.123015 3.0499 BFGS: 346 16:17:09 -255.146034 3.0431 BFGS: 347 16:17:10 -255.169581 3.0174 BFGS: 348 16:17:10 -255.192342 3.0048 BFGS: 349 16:17:10 -255.245149 2.9714 BFGS: 350 16:17:10 -255.266665 2.9608 BFGS: 351 16:17:11 -255.286119 2.9540 BFGS: 352 16:17:11 -255.304446 2.9489 BFGS: 353 16:17:11 -255.322141 2.9442 BFGS: 354 16:17:11 -255.339447 2.9395 BFGS: 355 16:17:11 -255.356556 2.9346 BFGS: 356 16:17:12 -255.373666 2.9291 BFGS: 357 16:17:12 -255.390999 2.9229 BFGS: 358 16:17:12 -255.408832 2.9159 BFGS: 359 16:17:13 -255.427529 2.9077 BFGS: 360 16:17:13 -255.447613 2.8979 BFGS: 361 16:17:13 -255.469926 2.8857 BFGS: 362 16:17:13 -255.496049 2.8696 BFGS: 363 16:17:13 -255.527433 2.8454 BFGS: 364 16:17:14 -255.572898 2.7972 BFGS: 365 16:17:14 -255.601717 2.7734 BFGS: 366 16:17:14 -255.609774 2.7669 BFGS: 367 16:17:14 -255.625146 2.7623 BFGS: 368 16:17:15 -255.639999 2.7587 BFGS: 369 16:17:15 -255.652817 2.7563 BFGS: 370 16:17:15 -255.664707 2.7541 BFGS: 371 16:17:15 -255.679186 2.7515 BFGS: 372 16:17:16 -255.689303 2.7498 BFGS: 373 16:17:16 -255.699261 2.7475 BFGS: 374 16:17:16 -255.708055 2.7453 BFGS: 375 16:17:16 -255.716251 2.7429 BFGS: 376 16:17:16 -255.717556 2.7416 BFGS: 377 16:17:17 -255.724778 2.7394 BFGS: 378 16:17:17 -255.731308 2.7368 BFGS: 379 16:17:17 -255.737378 2.7338 BFGS: 380 16:17:17 -255.743011 2.7305 BFGS: 381 16:17:18 -255.748415 2.7268 BFGS: 382 16:17:18 -255.753237 2.7228 BFGS: 383 16:17:18 -255.757685 2.7184 BFGS: 384 16:17:18 -255.761777 2.7137 BFGS: 385 16:17:19 -255.733778 2.7135 BFGS: 386 16:17:19 -255.732123 2.7115 BFGS: 387 16:17:19 -255.735222 2.7081 BFGS: 388 16:17:19 -255.738041 2.7035 BFGS: 389 16:17:20 -255.741240 2.6968 BFGS: 390 16:17:20 -255.743857 2.6881 BFGS: 391 16:17:20 -255.745893 2.6811 BFGS: 392 16:17:20 -255.748010 2.6740 BFGS: 393 16:17:21 -255.749754 2.6723 BFGS: 394 16:17:21 -255.750992 2.6743 BFGS: 395 16:17:21 -255.752036 2.6787 BFGS: 396 16:17:21 -255.752788 2.6837 BFGS: 397 16:17:21 -255.753739 2.6877 BFGS: 398 16:17:21 -255.754712 2.6884 BFGS: 399 16:17:21 -255.755302 2.6839 BFGS: 400 16:17:21 -255.755769 2.6767 BFGS: 401 16:17:21 -255.755989 2.6696 BFGS: 402 16:17:21 -255.756142 2.6629 BFGS: 403 16:17:21 -255.756218 2.6595 BFGS: 404 16:17:22 -255.756260 2.6575 BFGS: 405 16:17:22 -255.756278 2.6570 BFGS: 406 16:17:22 -255.756286 2.6568 BFGS: 407 16:17:22 -255.756287 2.6569 BFGS: 408 16:17:22 -255.756292 2.6572 BFGS: 409 16:17:22 -255.756296 2.6573 BFGS: 410 16:17:22 -255.756311 2.6576 BFGS: 411 16:17:22 -255.756345 2.6578 BFGS: 412 16:17:22 -255.756437 2.6581 BFGS: 413 16:17:22 -255.756672 2.6585 BFGS: 414 16:17:22 -255.757293 2.6591 BFGS: 415 16:17:22 -255.758913 2.6600 BFGS: 416 16:17:22 -255.763160 2.6616 BFGS: 417 16:17:23 -255.774275 2.6647 BFGS: 418 16:17:23 -255.838990 2.6651 BFGS: 419 16:17:23 -255.884431 2.6580 BFGS: 420 16:17:23 -255.993772 2.6605 BFGS: 421 16:17:23 -256.197644 2.6728 BFGS: 422 16:17:23 -256.406638 2.6808 BFGS: 423 16:17:23 -256.625883 2.6815 BFGS: 424 16:17:23 -256.845733 2.6764 BFGS: 425 16:17:23 -257.072751 2.6663 BFGS: 426 16:17:23 -257.295115 2.6543 BFGS: 427 16:17:23 -257.520545 2.5731 BFGS: 428 16:17:23 -257.742453 2.5593 BFGS: 429 16:17:24 -257.979289 2.5418 BFGS: 430 16:17:24 -258.254515 2.5098 BFGS: 431 16:17:24 -258.490453 2.5369 BFGS: 432 16:17:24 -258.716437 2.5587 BFGS: 433 16:17:24 -258.943100 2.5737 BFGS: 434 16:17:24 -259.170127 2.5838 BFGS: 435 16:17:24 -259.397321 2.5910 BFGS: 436 16:17:24 -259.625826 2.5980 BFGS: 437 16:17:24 -259.911880 2.6572 BFGS: 438 16:17:24 -260.174914 2.6884 BFGS: 439 16:17:24 -260.426766 2.7260 BFGS: 440 16:17:24 -260.684662 2.7752 BFGS: 441 16:17:25 -260.981272 2.8486 BFGS: 442 16:17:25 -261.201501 2.9246 BFGS: 443 16:17:25 -261.443832 3.0285 BFGS: 444 16:17:25 -261.685525 3.1573 BFGS: 445 16:17:25 -261.922236 3.3233 BFGS: 446 16:17:25 -262.190559 3.5520 BFGS: 447 16:17:25 -262.485914 3.8864 BFGS: 448 16:17:25 -262.784069 4.0819 BFGS: 449 16:17:25 -263.095617 3.9221 BFGS: 450 16:17:25 -263.465205 3.1320 BFGS: 451 16:17:25 -264.114797 1.8357 BFGS: 452 16:17:25 -264.553768 1.2840 BFGS: 453 16:17:26 -264.681289 0.8566 BFGS: 454 16:17:26 -264.765065 0.7058 BFGS: 455 16:17:26 -264.806807 0.8099 BFGS: 456 16:17:26 -264.842215 0.8850 BFGS: 457 16:17:26 -264.872497 0.9306 BFGS: 458 16:17:26 -264.903624 1.3604 BFGS: 459 16:17:26 -264.937330 1.6065 BFGS: 460 16:17:26 -264.972973 1.7442 BFGS: 461 16:17:26 -265.009867 1.8229 BFGS: 462 16:17:27 -265.047556 1.8680 BFGS: 463 16:17:27 -265.085758 1.8927 BFGS: 464 16:17:27 -265.124286 1.9040 BFGS: 465 16:17:27 -265.163007 1.9057 BFGS: 466 16:17:27 -265.201817 1.9005 BFGS: 467 16:17:27 -265.240626 1.8897 BFGS: 468 16:17:27 -265.279356 1.8746 BFGS: 469 16:17:27 -265.317933 1.8558 BFGS: 470 16:17:27 -265.356291 1.8340 BFGS: 471 16:17:27 -265.394363 1.8096 BFGS: 472 16:17:27 -265.432026 1.7829 BFGS: 473 16:17:28 -265.469380 1.7536 BFGS: 474 16:17:28 -265.506257 1.7224 BFGS: 475 16:17:28 -265.542619 1.6901 BFGS: 476 16:17:28 -265.578429 1.6568 BFGS: 477 16:17:28 -265.613085 1.6361 BFGS: 478 16:17:28 -265.652226 1.6137 BFGS: 479 16:17:28 -265.689894 1.5747 BFGS: 480 16:17:28 -265.725975 1.5265 BFGS: 481 16:17:28 -265.760498 1.4737 BFGS: 482 16:17:28 -265.793520 1.4189 BFGS: 483 16:17:28 -265.825103 1.3636 BFGS: 484 16:17:28 -265.855305 1.3086 BFGS: 485 16:17:29 -265.884179 1.2542 BFGS: 486 16:17:29 -265.911773 1.2005 BFGS: 487 16:17:29 -265.938130 1.1477 BFGS: 488 16:17:29 -265.963289 1.0956 BFGS: 489 16:17:29 -265.987285 1.0444 BFGS: 490 16:17:29 -266.010151 0.9941 BFGS: 491 16:17:29 -266.031916 0.9445 BFGS: 492 16:17:29 -266.052607 0.8957 BFGS: 493 16:17:29 -266.072250 0.8476 BFGS: 494 16:17:29 -266.090868 0.8003 BFGS: 495 16:17:29 -266.108483 0.7538 BFGS: 496 16:17:29 -266.125115 0.7080 BFGS: 497 16:17:30 -266.140784 0.6629 BFGS: 498 16:17:30 -266.155508 0.6185 BFGS: 499 16:17:30 -266.169304 0.5748 BFGS: 500 16:17:30 -266.182187 0.5319 BFGS: 501 16:17:30 -266.194174 0.4896 BFGS: 502 16:17:30 -266.205277 0.4481 BFGS: 503 16:17:30 -266.215511 0.4072 BFGS: 504 16:17:30 -266.224888 0.3671 BFGS: 505 16:17:30 -266.233421 0.3276 BFGS: 506 16:17:30 -266.241121 0.2889 BFGS: 507 16:17:30 -266.248000 0.2510 BFGS: 508 16:17:30 -266.254069 0.2138 BFGS: 509 16:17:31 -266.259339 0.1775 BFGS: 510 16:17:31 -266.263820 0.1420 BFGS: 511 16:17:31 -266.267523 0.1074 BFGS: 512 16:17:31 -266.270460 0.0739 BFGS: 513 16:17:31 -266.272643 0.0417 BFGS: 514 16:17:31 -266.274085 0.0210 BFGS: 515 16:17:31 -266.274807 0.0280 BFGS: 516 16:17:31 -266.274924 0.0294 BFGS: 517 16:17:31 -266.274954 0.0272 BFGS: 518 16:17:31 -266.275061 0.0110 BFGS: 519 16:17:31 -266.275085 0.0028 BFGS: 520 16:17:31 -266.275090 0.0009 BFGS: 521 16:17:32 -266.275090 0.0004 BFGS: 522 16:17:32 -266.275090 0.0002 BFGS: 523 16:17:32 -266.275090 0.0000 BFGS: 524 16:17:32 -266.275090 0.0000 BFGS: 525 16:17:32 -266.275090 0.0000 BFGS: 526 16:17:32 -266.275090 0.0000 BFGS: 527 16:17:33 -266.275090 0.0000 BFGS: 528 16:17:33 -266.275090 0.0000 BFGS: 529 16:17:33 -266.275090 0.0000 BFGS: 530 16:17:33 -266.275090 0.0000 BFGS: 531 16:17:33 -266.275090 0.0000 BFGS: 532 16:17:33 -266.275090 0.0000 Minimization converged after 532 steps. Maximum force component: 5.90606904376704e-09 eV/Angstrom Maximum stress component: 1.2437720936994826e-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', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[6.52087249e-33 0.00000000e+00 2.55481229e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [7.97770486e-01 2.02229514e-01 5.26312481e-01] [7.97770486e-01 5.95540972e-01 5.26312481e-01] [4.04459028e-01 2.02229514e-01 5.26312481e-01] [2.02229514e-01 7.97770486e-01 4.73687519e-01] [5.95540972e-01 7.97770486e-01 4.73687519e-01] [2.02229514e-01 4.04459028e-01 4.73687519e-01] [4.64437153e-01 5.35562847e-01 8.59645814e-01] [4.64437153e-01 9.28874306e-01 8.59645814e-01] [7.11256944e-02 5.35562847e-01 8.59645814e-01] [8.68896181e-01 1.31103819e-01 8.07020853e-01] [2.62207639e-01 1.31103819e-01 8.07020853e-01] [8.68896181e-01 7.37792361e-01 8.07020853e-01] [1.31103819e-01 8.68896181e-01 1.92979147e-01] [1.31103819e-01 2.62207639e-01 1.92979147e-01] [7.37792361e-01 8.68896181e-01 1.92979147e-01] [5.35562847e-01 4.64437153e-01 1.40354186e-01] [9.28874306e-01 4.64437153e-01 1.40354186e-01] [5.35562847e-01 7.11256944e-02 1.40354186e-01] [8.81084179e-01 1.18915821e-01 6.20822377e-01] [8.81084179e-01 7.62168357e-01 6.20822377e-01] [2.37831643e-01 1.18915821e-01 6.20822377e-01] [1.18915821e-01 8.81084179e-01 3.79177623e-01] [7.62168357e-01 8.81084179e-01 3.79177623e-01] [1.18915821e-01 2.37831643e-01 3.79177623e-01] [5.47750845e-01 4.52249155e-01 9.54155710e-01] [5.47750845e-01 9.55016906e-02 9.54155710e-01] [9.04498309e-01 4.52249155e-01 9.54155710e-01] [7.85582488e-01 2.14417512e-01 7.12510957e-01] [4.28835024e-01 2.14417512e-01 7.12510957e-01] [7.85582488e-01 5.71164976e-01 7.12510957e-01] [2.14417512e-01 7.85582488e-01 2.87489043e-01] [2.14417512e-01 4.28835024e-01 2.87489043e-01] [5.71164976e-01 7.85582488e-01 2.87489043e-01] [4.52249155e-01 5.47750845e-01 4.58442900e-02] [9.55016906e-02 5.47750845e-01 4.58442900e-02] [4.52249155e-01 9.04498309e-01 4.58442900e-02] [0.00000000e+00 0.00000000e+00 7.01836729e-02] [1.00000000e+00 1.00000000e+00 9.29816327e-01] [6.66666667e-01 3.33333333e-01 4.03517006e-01] [6.66666667e-01 3.33333333e-01 2.63149660e-01] [3.33333333e-01 6.66666667e-01 7.36850340e-01] [3.33333333e-01 6.66666667e-01 5.96482994e-01]] cellpar = Cell([[5.296133632716929, 2.1739684463100277e-17, 3.7439495036434567e-17], [-2.6480668163584644, 4.586586267770071, 8.096643126802492e-17], [4.1841309338868473e-17, 1.0174906340654392e-15, 18.13959862419886]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.39556269e-10 4.26983011e-10 5.18711247e-10] [-2.80372854e-26 -8.53966021e-10 5.18711247e-10] [ 7.39556269e-10 4.26983011e-10 5.18711247e-10] [ 7.39556269e-10 -4.26983011e-10 -5.18711247e-10] [-7.39556269e-10 -4.26983011e-10 -5.18711247e-10] [ 2.80372854e-26 8.53966021e-10 -5.18711247e-10] [-7.39556269e-10 4.26983011e-10 5.18711247e-10] [-9.64882082e-26 -8.53966021e-10 5.18711247e-10] [ 7.39556269e-10 4.26983011e-10 5.18711247e-10] [ 7.39556269e-10 -4.26983011e-10 -5.18711247e-10] [-7.39556269e-10 -4.26983011e-10 -5.18711247e-10] [ 3.03283361e-25 8.53966021e-10 -5.18711247e-10] [-7.39556269e-10 4.26983011e-10 5.18711247e-10] [ 4.04136375e-26 -8.53966021e-10 5.18711247e-10] [ 7.39556269e-10 4.26983011e-10 5.18711247e-10] [ 7.39556269e-10 -4.26983011e-10 -5.18711247e-10] [-7.39556269e-10 -4.26983011e-10 -5.18711247e-10] [-4.04136375e-26 8.53966021e-10 -5.18711247e-10] [ 5.11480583e-09 -2.95303452e-09 -2.08541996e-09] [-1.81730002e-24 5.90606904e-09 -2.08541996e-09] [-5.11480583e-09 -2.95303452e-09 -2.08541996e-09] [-5.11480583e-09 2.95303452e-09 2.08541996e-09] [ 5.11480583e-09 2.95303452e-09 2.08541996e-09] [ 7.10546178e-25 -5.90606904e-09 2.08541996e-09] [ 5.11480583e-09 -2.95303452e-09 -2.08541996e-09] [-1.53772679e-24 5.90606904e-09 -2.08541996e-09] [-5.11480583e-09 -2.95303452e-09 -2.08541996e-09] [-5.11480583e-09 2.95303452e-09 2.08541996e-09] [ 5.11480583e-09 2.95303452e-09 2.08541996e-09] [ 2.36490740e-24 -5.90606904e-09 2.08541996e-09] [ 5.11480583e-09 -2.95303452e-09 -2.08541996e-09] [ 1.16634435e-25 5.90606904e-09 -2.08541996e-09] [-5.11480583e-09 -2.95303452e-09 -2.08541996e-09] [-5.11480583e-09 2.95303452e-09 2.08541996e-09] [ 5.11480583e-09 2.95303452e-09 2.08541996e-09] [ 1.25815356e-24 -5.90606904e-09 2.08541996e-09] [ 5.50080230e-27 1.31935765e-25 2.35258042e-09] [-5.50080230e-27 -1.31935765e-25 -2.35258042e-09] [ 5.53422560e-27 1.31890739e-25 2.35258042e-09] [-5.57879000e-27 -1.31890739e-25 -2.35258042e-09] [ 5.50080230e-27 1.31935765e-25 2.35258042e-09] [-5.50080230e-27 -1.31935765e-25 -2.35258042e-09]] stress = [ 1.24377209e-10 1.24377209e-10 -3.95705247e-11 -6.09168679e-27 1.45923901e-30 1.34286164e-27] energy per atom = -5.885318439249643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0