element(s): ['B'] AFLOW prototype label: A_tP50_134_a2m2n Parameter names: ['a', 'c/a', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.8519', '0.55774466', '0.12129004', '0.14232422', '0.0042195408', '0.3254531', '0.079671614', '0.33606782', '0.6547272', '0.97830738', '0.33279554', '0.3386069'] Parameter values for parameter set 1: ['8.6218', '0.58752233', '0.62050686', '0.13377229', '0.50415651', '0.3341878', '0.57867604', '0.83218603', '0.65377966', '0.47734083', '0.83146523', '0.34300915'] model name: Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0.37129004 0.37129004 0.39232422] [0.25421954 0.25421954 0.5754531 ] [0.82967161 0.58606782 0.4047272 ] [0.72830738 0.58279554 0.0886069 ]] spacegroup = 134 cell = [[8.8519, 0, 0], [0, 8.8519, 0], [0, 0, 4.9371]] ========================================= Step Time Energy fmax BFGS: 0 17:52:19 -262.111083 0.8204 BFGS: 1 17:52:19 -262.301275 0.8818 BFGS: 2 17:52:19 -262.438369 0.9529 BFGS: 3 17:52:19 -262.502425 0.9416 BFGS: 4 17:52:19 -262.588430 0.8927 BFGS: 5 17:52:19 -262.660277 0.8403 BFGS: 6 17:52:19 -262.727486 0.7927 BFGS: 7 17:52:19 -262.794053 0.7500 BFGS: 8 17:52:19 -262.861114 0.7117 BFGS: 9 17:52:19 -262.928951 0.6767 BFGS: 10 17:52:19 -262.997403 0.6443 BFGS: 11 17:52:20 -263.066187 0.6140 BFGS: 12 17:52:20 -263.134982 0.5854 BFGS: 13 17:52:20 -263.203464 0.5582 BFGS: 14 17:52:20 -263.271316 0.5426 BFGS: 15 17:52:20 -263.338235 0.5349 BFGS: 16 17:52:20 -263.403932 0.5244 BFGS: 17 17:52:20 -263.468136 0.5117 BFGS: 18 17:52:20 -263.530590 0.4968 BFGS: 19 17:52:20 -263.591055 0.4802 BFGS: 20 17:52:20 -263.649306 0.4619 BFGS: 21 17:52:20 -263.705136 0.4421 BFGS: 22 17:52:20 -263.758352 0.4209 BFGS: 23 17:52:20 -263.808776 0.3986 BFGS: 24 17:52:20 -263.856245 0.3750 BFGS: 25 17:52:21 -263.900609 0.3504 BFGS: 26 17:52:21 -263.941732 0.3248 BFGS: 27 17:52:21 -263.979491 0.2982 BFGS: 28 17:52:21 -264.013775 0.2708 BFGS: 29 17:52:21 -264.044485 0.2424 BFGS: 30 17:52:21 -264.071536 0.2133 BFGS: 31 17:52:21 -264.094855 0.1875 BFGS: 32 17:52:21 -264.114383 0.1711 BFGS: 33 17:52:21 -264.130077 0.1552 BFGS: 34 17:52:21 -264.141917 0.1398 BFGS: 35 17:52:21 -264.149922 0.1251 BFGS: 36 17:52:21 -264.154194 0.1114 BFGS: 37 17:52:21 -264.155291 0.1052 BFGS: 38 17:52:21 -264.155983 0.1044 BFGS: 39 17:52:22 -264.158608 0.1073 BFGS: 40 17:52:22 -264.161811 0.1157 BFGS: 41 17:52:22 -264.166821 0.1311 BFGS: 42 17:52:22 -264.172858 0.1449 BFGS: 43 17:52:22 -264.180280 0.1541 BFGS: 44 17:52:22 -264.188434 0.1583 BFGS: 45 17:52:22 -264.195937 0.1589 BFGS: 46 17:52:22 -264.203123 0.1577 BFGS: 47 17:52:22 -264.210118 0.1555 BFGS: 48 17:52:22 -264.216971 0.1525 BFGS: 49 17:52:22 -264.223699 0.1490 BFGS: 50 17:52:22 -264.230304 0.1451 BFGS: 51 17:52:22 -264.236781 0.1410 BFGS: 52 17:52:22 -264.243118 0.1367 BFGS: 53 17:52:23 -264.249306 0.1321 BFGS: 54 17:52:23 -264.255332 0.1275 BFGS: 55 17:52:23 -264.261185 0.1227 BFGS: 56 17:52:23 -264.266854 0.1179 BFGS: 57 17:52:23 -264.272328 0.1129 BFGS: 58 17:52:23 -264.277598 0.1079 BFGS: 59 17:52:23 -264.282656 0.1029 BFGS: 60 17:52:23 -264.287493 0.0977 BFGS: 61 17:52:23 -264.292103 0.0926 BFGS: 62 17:52:23 -264.296479 0.0873 BFGS: 63 17:52:24 -264.300614 0.0821 BFGS: 64 17:52:24 -264.304504 0.0767 BFGS: 65 17:52:24 -264.308144 0.0714 BFGS: 66 17:52:24 -264.311529 0.0660 BFGS: 67 17:52:24 -264.314654 0.0605 BFGS: 68 17:52:24 -264.317515 0.0550 BFGS: 69 17:52:24 -264.320109 0.0495 BFGS: 70 17:52:24 -264.322431 0.0439 BFGS: 71 17:52:24 -264.324478 0.0383 BFGS: 72 17:52:24 -264.326248 0.0326 BFGS: 73 17:52:24 -264.327735 0.0269 BFGS: 74 17:52:24 -264.328938 0.0211 BFGS: 75 17:52:24 -264.329852 0.0153 BFGS: 76 17:52:24 -264.330474 0.0095 BFGS: 77 17:52:24 -264.330802 0.0040 BFGS: 78 17:52:25 -264.330856 0.0032 BFGS: 79 17:52:25 -264.330859 0.0031 BFGS: 80 17:52:25 -264.330898 0.0069 BFGS: 81 17:52:25 -264.330922 0.0092 BFGS: 82 17:52:25 -264.331030 0.0167 BFGS: 83 17:52:25 -264.331303 0.0306 BFGS: 84 17:52:25 -264.332000 0.0587 BFGS: 85 17:52:25 -264.332747 0.0863 BFGS: 86 17:52:25 -264.333547 0.1132 BFGS: 87 17:52:25 -264.334521 0.1392 BFGS: 88 17:52:25 -264.335895 0.1636 BFGS: 89 17:52:25 -264.337906 0.1863 BFGS: 90 17:52:25 -264.340767 0.2069 BFGS: 91 17:52:26 -264.344017 0.2216 BFGS: 92 17:52:26 -264.347718 0.2321 BFGS: 93 17:52:26 -264.351855 0.2396 BFGS: 94 17:52:26 -264.356380 0.2448 BFGS: 95 17:52:27 -264.361245 0.2483 BFGS: 96 17:52:27 -264.366403 0.2503 BFGS: 97 17:52:27 -264.371814 0.2512 BFGS: 98 17:52:27 -264.377439 0.2510 BFGS: 99 17:52:28 -264.383242 0.2501 BFGS: 100 17:52:28 -264.389190 0.2485 BFGS: 101 17:52:28 -264.395252 0.2465 BFGS: 102 17:52:28 -264.401398 0.2440 BFGS: 103 17:52:29 -264.407604 0.2412 BFGS: 104 17:52:29 -264.413849 0.2381 BFGS: 105 17:52:29 -264.420117 0.2349 BFGS: 106 17:52:29 -264.426394 0.2316 BFGS: 107 17:52:29 -264.432671 0.2282 BFGS: 108 17:52:30 -264.438939 0.2248 BFGS: 109 17:52:30 -264.445194 0.2213 BFGS: 110 17:52:30 -264.451432 0.2178 BFGS: 111 17:52:30 -264.457649 0.2144 BFGS: 112 17:52:30 -264.463843 0.2110 BFGS: 113 17:52:30 -264.470013 0.2075 BFGS: 114 17:52:31 -264.476157 0.2042 BFGS: 115 17:52:31 -264.482274 0.2008 BFGS: 116 17:52:31 -264.488364 0.1975 BFGS: 117 17:52:31 -264.494425 0.1943 BFGS: 118 17:52:31 -264.500457 0.1911 BFGS: 119 17:52:31 -264.506459 0.1879 BFGS: 120 17:52:31 -264.512430 0.1848 BFGS: 121 17:52:31 -264.518370 0.1817 BFGS: 122 17:52:31 -264.524277 0.1787 BFGS: 123 17:52:32 -264.530151 0.1757 BFGS: 124 17:52:32 -264.535991 0.1727 BFGS: 125 17:52:32 -264.541795 0.1698 BFGS: 126 17:52:32 -264.547564 0.1669 BFGS: 127 17:52:32 -264.553296 0.1640 BFGS: 128 17:52:33 -264.558991 0.1612 BFGS: 129 17:52:33 -264.564646 0.1584 BFGS: 130 17:52:33 -264.570261 0.1557 BFGS: 131 17:52:34 -264.575836 0.1529 BFGS: 132 17:52:34 -264.581368 0.1502 BFGS: 133 17:52:34 -264.586857 0.1476 BFGS: 134 17:52:35 -264.592301 0.1449 BFGS: 135 17:52:35 -264.597699 0.1423 BFGS: 136 17:52:35 -264.603051 0.1404 BFGS: 137 17:52:36 -264.608354 0.1387 BFGS: 138 17:52:36 -264.613608 0.1369 BFGS: 139 17:52:36 -264.618810 0.1351 BFGS: 140 17:52:36 -264.623961 0.1333 BFGS: 141 17:52:36 -264.629059 0.1314 BFGS: 142 17:52:36 -264.634101 0.1295 BFGS: 143 17:52:37 -264.639088 0.1276 BFGS: 144 17:52:37 -264.644017 0.1257 BFGS: 145 17:52:37 -264.648887 0.1237 BFGS: 146 17:52:38 -264.653696 0.1217 BFGS: 147 17:52:38 -264.658445 0.1197 BFGS: 148 17:52:38 -264.663129 0.1177 BFGS: 149 17:52:38 -264.667750 0.1157 BFGS: 150 17:52:38 -264.665823 0.2296 BFGS: 151 17:52:38 -264.674522 0.1402 BFGS: 152 17:52:38 -264.676771 0.0831 BFGS: 153 17:52:39 -264.678887 0.0424 BFGS: 154 17:52:39 -264.679444 0.0384 BFGS: 155 17:52:39 -264.680055 0.0304 BFGS: 156 17:52:39 -264.680305 0.0206 BFGS: 157 17:52:39 -264.680499 0.0140 BFGS: 158 17:52:39 -264.680565 0.0091 BFGS: 159 17:52:39 -264.680599 0.0074 BFGS: 160 17:52:39 -264.680620 0.0048 BFGS: 161 17:52:40 -264.680628 0.0022 BFGS: 162 17:52:40 -264.680630 0.0011 BFGS: 163 17:52:40 -264.680631 0.0007 BFGS: 164 17:52:40 -264.680631 0.0004 BFGS: 165 17:52:40 -264.680631 0.0004 BFGS: 166 17:52:40 -264.680631 0.0002 BFGS: 167 17:52:41 -264.680631 0.0001 BFGS: 168 17:52:41 -264.680631 0.0000 BFGS: 169 17:52:41 -264.680631 0.0000 BFGS: 170 17:52:41 -264.680631 0.0000 BFGS: 171 17:52:41 -264.680631 0.0000 BFGS: 172 17:52:42 -264.680631 0.0000 BFGS: 173 17:52:42 -264.680631 0.0000 BFGS: 174 17:52:42 -264.680631 0.0000 BFGS: 175 17:52:42 -264.680631 0.0000 BFGS: 176 17:52:42 -264.680631 0.0000 BFGS: 177 17:52:43 -264.680631 0.0000 BFGS: 178 17:52:43 -264.680631 0.0000 BFGS: 179 17:52:43 -264.680631 0.0000 Minimization converged after 179 steps. Maximum force component: 4.890087798234412e-09 eV/Angstrom Maximum stress component: 1.8063085122882438e-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', 'B', 'B'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.38071286 0.38071286 0.32252011] [0.61928714 0.61928714 0.32252011] [0.11928714 0.88071286 0.82252011] [0.88071286 0.11928714 0.82252011] [0.61928714 0.38071286 0.67747989] [0.38071286 0.61928714 0.67747989] [0.88071286 0.88071286 0.17747989] [0.11928714 0.11928714 0.17747989] [0.28376646 0.28376646 0.58755099] [0.71623354 0.71623354 0.58755099] [0.21623354 0.78376646 0.08755099] [0.78376646 0.21623354 0.08755099] [0.71623354 0.28376646 0.41244901] [0.28376646 0.71623354 0.41244901] [0.78376646 0.78376646 0.91244901] [0.21623354 0.21623354 0.91244901] [0.81600288 0.57916606 0.38007006] [0.18399712 0.42083394 0.38007006] [0.92083394 0.31600288 0.88007006] [0.07916606 0.68399712 0.88007006] [0.18399712 0.57916606 0.61992994] [0.81600288 0.42083394 0.61992994] [0.07916606 0.31600288 0.11992994] [0.92083394 0.68399712 0.11992994] [0.68399712 0.92083394 0.11992994] [0.31600288 0.07916606 0.11992994] [0.57916606 0.18399712 0.61992994] [0.42083394 0.81600288 0.61992994] [0.31600288 0.92083394 0.88007006] [0.68399712 0.07916606 0.88007006] [0.42083394 0.18399712 0.38007006] [0.57916606 0.81600288 0.38007006] [0.74298026 0.59874441 0.0383614 ] [0.25701974 0.40125559 0.0383614 ] [0.90125559 0.24298026 0.5383614 ] [0.09874441 0.75701974 0.5383614 ] [0.25701974 0.59874441 0.9616386 ] [0.74298026 0.40125559 0.9616386 ] [0.09874441 0.24298026 0.4616386 ] [0.90125559 0.75701974 0.4616386 ] [0.75701974 0.90125559 0.4616386 ] [0.24298026 0.09874441 0.4616386 ] [0.59874441 0.25701974 0.9616386 ] [0.40125559 0.74298026 0.9616386 ] [0.24298026 0.90125559 0.5383614 ] [0.75701974 0.09874441 0.5383614 ] [0.40125559 0.25701974 0.0383614 ] [0.59874441 0.74298026 0.0383614 ]] cellpar = Cell([[9.024397171871156, -1.4946468291898103e-36, -4.291767558579208e-52], [1.7768808525282104e-36, 9.024397171871156, -9.931530116174157e-16], [1.6497629443556874e-68, -5.870838195856667e-16, 4.9903086642376815]]) forces = [[ 7.36927126e-31 1.33481140e-30 1.47624728e-30] [-8.89874265e-31 -1.15781868e-46 9.84164853e-31] [-2.31881314e-09 -2.31881314e-09 -1.20530044e-09] [ 2.31881314e-09 2.31881314e-09 -1.20530044e-09] [ 2.31881314e-09 -2.31881314e-09 -1.20530044e-09] [-2.31881314e-09 2.31881314e-09 -1.20530044e-09] [ 2.31881314e-09 -2.31881314e-09 1.20530044e-09] [-2.31881314e-09 2.31881314e-09 1.20530044e-09] [-2.31881314e-09 -2.31881314e-09 1.20530044e-09] [ 2.31881314e-09 2.31881314e-09 1.20530044e-09] [-4.52845351e-10 -4.52845351e-10 9.36228115e-10] [ 4.52845351e-10 4.52845351e-10 9.36228115e-10] [ 4.52845351e-10 -4.52845351e-10 9.36228115e-10] [-4.52845351e-10 4.52845351e-10 9.36228115e-10] [ 4.52845351e-10 -4.52845351e-10 -9.36228115e-10] [-4.52845351e-10 4.52845351e-10 -9.36228115e-10] [-4.52845351e-10 -4.52845351e-10 -9.36228115e-10] [ 4.52845351e-10 4.52845351e-10 -9.36228115e-10] [-3.87476521e-09 -4.89008780e-09 4.68563711e-09] [ 3.87476521e-09 4.89008780e-09 4.68563711e-09] [ 4.89008780e-09 -3.87476521e-09 4.68563711e-09] [-4.89008780e-09 3.87476521e-09 4.68563711e-09] [ 3.87476521e-09 -4.89008780e-09 -4.68563711e-09] [-3.87476521e-09 4.89008780e-09 -4.68563711e-09] [-4.89008780e-09 -3.87476521e-09 -4.68563711e-09] [ 4.89008780e-09 3.87476521e-09 -4.68563711e-09] [ 3.87476521e-09 4.89008780e-09 -4.68563711e-09] [-3.87476521e-09 -4.89008780e-09 -4.68563711e-09] [-4.89008780e-09 3.87476521e-09 -4.68563711e-09] [ 4.89008780e-09 -3.87476521e-09 -4.68563711e-09] [-3.87476521e-09 4.89008780e-09 4.68563711e-09] [ 3.87476521e-09 -4.89008780e-09 4.68563711e-09] [ 4.89008780e-09 3.87476521e-09 4.68563711e-09] [-4.89008780e-09 -3.87476521e-09 4.68563711e-09] [-2.62836106e-09 1.66743467e-09 -2.53405974e-09] [ 2.62836106e-09 -1.66743467e-09 -2.53405974e-09] [-1.66743467e-09 -2.62836106e-09 -2.53405974e-09] [ 1.66743467e-09 2.62836106e-09 -2.53405974e-09] [ 2.62836106e-09 1.66743467e-09 2.53405974e-09] [-2.62836106e-09 -1.66743467e-09 2.53405974e-09] [ 1.66743467e-09 -2.62836106e-09 2.53405974e-09] [-1.66743467e-09 2.62836106e-09 2.53405974e-09] [ 2.62836106e-09 -1.66743467e-09 2.53405974e-09] [-2.62836106e-09 1.66743467e-09 2.53405974e-09] [ 1.66743467e-09 2.62836106e-09 2.53405974e-09] [-1.66743467e-09 -2.62836106e-09 2.53405974e-09] [-2.62836106e-09 -1.66743467e-09 -2.53405974e-09] [ 2.62836106e-09 1.66743467e-09 -2.53405974e-09] [-1.66743467e-09 2.62836106e-09 -2.53405974e-09] [ 1.66743467e-09 -2.62836106e-09 -2.53405974e-09]] stress = [ 6.95601458e-11 6.95601458e-11 1.80630851e-10 2.79250649e-25 -4.31126725e-70 5.14071120e-64] energy per atom = -5.293612622486304 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0.87050686 0.87050686 0.38377229] [0.75415651 0.75415651 0.5841878 ] [0.32867604 0.08218603 0.40377966] [0.22734083 0.08146523 0.09300915]] spacegroup = 134 cell = [[8.6218, 0, 0], [0, 8.6218, 0], [0, 0, 5.0655]] ========================================= Step Time Energy fmax BFGS: 0 17:52:46 -260.172870 1.5832 BFGS: 1 17:52:46 -260.921592 1.0846 BFGS: 2 17:52:46 -261.284347 1.3530 BFGS: 3 17:52:47 -261.460310 1.1677 BFGS: 4 17:52:47 -261.577616 1.1151 BFGS: 5 17:52:47 -261.679146 1.0779 BFGS: 6 17:52:47 -261.785828 1.0405 BFGS: 7 17:52:47 -261.894624 1.0047 BFGS: 8 17:52:47 -262.005776 0.9696 BFGS: 9 17:52:47 -262.118999 0.9349 BFGS: 10 17:52:47 -262.233946 0.9002 BFGS: 11 17:52:48 -262.350290 0.8651 BFGS: 12 17:52:48 -262.467726 0.8297 BFGS: 13 17:52:48 -262.585959 0.7937 BFGS: 14 17:52:48 -262.704698 0.7571 BFGS: 15 17:52:48 -262.823644 0.7198 BFGS: 16 17:52:48 -262.942486 0.6817 BFGS: 17 17:52:48 -263.060901 0.6429 BFGS: 18 17:52:48 -263.178549 0.6033 BFGS: 19 17:52:48 -263.295073 0.5903 BFGS: 20 17:52:49 -263.410103 0.5823 BFGS: 21 17:52:49 -263.523250 0.5716 BFGS: 22 17:52:49 -263.634112 0.5707 BFGS: 23 17:52:49 -263.742272 0.5741 BFGS: 24 17:52:49 -263.847301 0.5748 BFGS: 25 17:52:49 -263.948758 0.5726 BFGS: 26 17:52:50 -264.046191 0.5673 BFGS: 27 17:52:50 -264.139135 0.5585 BFGS: 28 17:52:50 -264.227118 0.5457 BFGS: 29 17:52:50 -264.309651 0.5285 BFGS: 30 17:52:50 -264.386234 0.5060 BFGS: 31 17:52:50 -264.456349 0.4774 BFGS: 32 17:52:51 -264.519459 0.4412 BFGS: 33 17:52:51 -264.575006 0.3950 BFGS: 34 17:52:51 -264.622427 0.3887 BFGS: 35 17:52:51 -264.661249 0.4053 BFGS: 36 17:52:51 -264.689976 0.4093 BFGS: 37 17:52:51 -264.707284 0.3940 BFGS: 38 17:52:52 -264.741924 0.3433 BFGS: 39 17:52:52 -264.765661 0.3041 BFGS: 40 17:52:52 -264.790122 0.2764 BFGS: 41 17:52:52 -264.817286 0.2623 BFGS: 42 17:52:53 -264.847259 0.2698 BFGS: 43 17:52:53 -264.879652 0.3009 BFGS: 44 17:52:53 -264.913989 0.3343 BFGS: 45 17:52:53 -264.949827 0.3606 BFGS: 46 17:52:54 -264.986790 0.3815 BFGS: 47 17:52:54 -265.024562 0.3979 BFGS: 48 17:52:54 -265.062885 0.4107 BFGS: 49 17:52:54 -265.101544 0.4205 BFGS: 50 17:52:54 -265.140360 0.4278 BFGS: 51 17:52:54 -265.179182 0.4328 BFGS: 52 17:52:54 -265.217885 0.4359 BFGS: 53 17:52:55 -265.254047 0.4375 BFGS: 54 17:52:55 -265.285095 0.3704 BFGS: 55 17:52:55 -265.322749 0.3018 BFGS: 56 17:52:55 -265.347276 0.2581 BFGS: 57 17:52:55 -265.367549 0.1897 BFGS: 58 17:52:56 -265.384550 0.1081 BFGS: 59 17:52:56 -265.392517 0.0910 BFGS: 60 17:52:56 -265.397722 0.0528 BFGS: 61 17:52:56 -265.398811 0.0295 BFGS: 62 17:52:56 -265.399036 0.0258 BFGS: 63 17:52:56 -265.399090 0.0245 BFGS: 64 17:52:56 -265.399125 0.0236 BFGS: 65 17:52:57 -265.399170 0.0228 BFGS: 66 17:52:57 -265.399252 0.0218 BFGS: 67 17:52:57 -265.399400 0.0208 BFGS: 68 17:52:57 -265.399673 0.0269 BFGS: 69 17:52:57 -265.400193 0.0371 BFGS: 70 17:52:57 -265.401068 0.0457 BFGS: 71 17:52:57 -265.402019 0.0486 BFGS: 72 17:52:58 -265.403047 0.0483 BFGS: 73 17:52:58 -265.404112 0.0457 BFGS: 74 17:52:58 -265.405171 0.0468 BFGS: 75 17:52:58 -265.406181 0.0463 BFGS: 76 17:52:58 -265.407103 0.0435 BFGS: 77 17:52:58 -265.407900 0.0385 BFGS: 78 17:52:59 -265.408538 0.0315 BFGS: 79 17:52:59 -265.408990 0.0224 BFGS: 80 17:52:59 -265.409224 0.0106 BFGS: 81 17:53:00 -265.409252 0.0035 BFGS: 82 17:53:00 -265.409255 0.0018 BFGS: 83 17:53:00 -265.409256 0.0004 BFGS: 84 17:53:01 -265.409256 0.0002 BFGS: 85 17:53:01 -265.409256 0.0001 BFGS: 86 17:53:01 -265.409256 0.0000 BFGS: 87 17:53:01 -265.409256 0.0000 BFGS: 88 17:53:01 -265.409256 0.0000 BFGS: 89 17:53:02 -265.409256 0.0000 BFGS: 90 17:53:02 -265.409256 0.0000 BFGS: 91 17:53:02 -265.409256 0.0000 BFGS: 92 17:53:02 -265.409256 0.0000 BFGS: 93 17:53:03 -265.409256 0.0000 BFGS: 94 17:53:03 -265.409256 0.0000 Minimization converged after 94 steps. Maximum force component: 3.8798663301239925e-09 eV/Angstrom Maximum stress component: 1.5773172495517887e-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', 'B', 'B'] basis = [[0.00000000e+00 0.00000000e+00 3.86401665e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.59394936e-01 8.59394936e-01 4.38153652e-01] [1.40605064e-01 1.40605064e-01 4.38153652e-01] [6.40605064e-01 3.59394936e-01 9.38153652e-01] [3.59394936e-01 6.40605064e-01 9.38153652e-01] [1.40605064e-01 8.59394936e-01 5.61846348e-01] [8.59394936e-01 1.40605064e-01 5.61846348e-01] [3.59394936e-01 3.59394936e-01 6.18463478e-02] [6.40605064e-01 6.40605064e-01 6.18463478e-02] [7.27736804e-01 7.27736804e-01 5.81687261e-01] [2.72263196e-01 2.72263196e-01 5.81687261e-01] [7.72263196e-01 2.27736804e-01 8.16872612e-02] [2.27736804e-01 7.72263196e-01 8.16872612e-02] [2.72263196e-01 7.27736804e-01 4.18312739e-01] [7.27736804e-01 2.72263196e-01 4.18312739e-01] [2.27736804e-01 2.27736804e-01 9.18312739e-01] [7.72263196e-01 7.72263196e-01 9.18312739e-01] [3.46104223e-01 9.59058039e-02 4.13255887e-01] [6.53895777e-01 9.04094196e-01 4.13255887e-01] [4.04094196e-01 8.46104223e-01 9.13255887e-01] [5.95905804e-01 1.53895777e-01 9.13255887e-01] [6.53895777e-01 9.59058039e-02 5.86744113e-01] [3.46104223e-01 9.04094196e-01 5.86744113e-01] [5.95905804e-01 8.46104223e-01 8.67441133e-02] [4.04094196e-01 1.53895777e-01 8.67441133e-02] [1.53895777e-01 4.04094196e-01 8.67441133e-02] [8.46104223e-01 5.95905804e-01 8.67441133e-02] [9.59058039e-02 6.53895777e-01 5.86744113e-01] [9.04094196e-01 3.46104223e-01 5.86744113e-01] [8.46104223e-01 4.04094196e-01 9.13255887e-01] [1.53895777e-01 5.95905804e-01 9.13255887e-01] [9.04094196e-01 6.53895777e-01 4.13255887e-01] [9.59058039e-02 3.46104223e-01 4.13255887e-01] [2.10076737e-01 6.06249580e-02 1.41512723e-01] [7.89923263e-01 9.39375042e-01 1.41512723e-01] [4.39375042e-01 7.10076737e-01 6.41512723e-01] [5.60624958e-01 2.89923263e-01 6.41512723e-01] [7.89923263e-01 6.06249580e-02 8.58487277e-01] [2.10076737e-01 9.39375042e-01 8.58487277e-01] [5.60624958e-01 7.10076737e-01 3.58487277e-01] [4.39375042e-01 2.89923263e-01 3.58487277e-01] [2.89923263e-01 4.39375042e-01 3.58487277e-01] [7.10076737e-01 5.60624958e-01 3.58487277e-01] [6.06249580e-02 7.89923263e-01 8.58487277e-01] [9.39375042e-01 2.10076737e-01 8.58487277e-01] [7.10076737e-01 4.39375042e-01 6.41512723e-01] [2.89923263e-01 5.60624958e-01 6.41512723e-01] [9.39375042e-01 7.89923263e-01 1.41512723e-01] [6.06249580e-02 2.10076737e-01 1.41512723e-01]] cellpar = Cell([[8.552630330628828, -1.8883921577493333e-36, 1.1282869047113978e-38], [7.224870647768732e-37, 8.552630330628848, -3.242436241403787e-18], [-1.9599810566724547e-37, -1.846337623235475e-18, 5.243082598138343]]) forces = [[-4.07361428e-69 -1.05419308e-31 -1.29251965e-31] [-8.52628459e-69 -1.58128962e-31 -1.29251965e-31] [ 1.07586259e-09 1.07586259e-09 -1.59447788e-09] [-1.07586259e-09 -1.07586259e-09 -1.59447788e-09] [-1.07586259e-09 1.07586259e-09 -1.59447788e-09] [ 1.07586259e-09 -1.07586259e-09 -1.59447788e-09] [-1.07586259e-09 1.07586259e-09 1.59447788e-09] [ 1.07586259e-09 -1.07586259e-09 1.59447788e-09] [ 1.07586259e-09 1.07586259e-09 1.59447788e-09] [-1.07586259e-09 -1.07586259e-09 1.59447788e-09] [-2.27235624e-09 -2.27235624e-09 -3.87986633e-09] [ 2.27235624e-09 2.27235624e-09 -3.87986633e-09] [ 2.27235624e-09 -2.27235624e-09 -3.87986633e-09] [-2.27235624e-09 2.27235624e-09 -3.87986633e-09] [ 2.27235624e-09 -2.27235624e-09 3.87986633e-09] [-2.27235624e-09 2.27235624e-09 3.87986633e-09] [-2.27235624e-09 -2.27235624e-09 3.87986633e-09] [ 2.27235624e-09 2.27235624e-09 3.87986633e-09] [ 5.12124534e-10 1.08166433e-09 2.87273661e-09] [-5.12124534e-10 -1.08166433e-09 2.87273661e-09] [-1.08166433e-09 5.12124534e-10 2.87273661e-09] [ 1.08166433e-09 -5.12124534e-10 2.87273661e-09] [-5.12124534e-10 1.08166433e-09 -2.87273661e-09] [ 5.12124534e-10 -1.08166433e-09 -2.87273661e-09] [ 1.08166433e-09 5.12124534e-10 -2.87273661e-09] [-1.08166433e-09 -5.12124534e-10 -2.87273661e-09] [-5.12124534e-10 -1.08166433e-09 -2.87273661e-09] [ 5.12124534e-10 1.08166433e-09 -2.87273661e-09] [ 1.08166433e-09 -5.12124534e-10 -2.87273661e-09] [-1.08166433e-09 5.12124534e-10 -2.87273661e-09] [ 5.12124534e-10 -1.08166433e-09 2.87273661e-09] [-5.12124534e-10 1.08166433e-09 2.87273661e-09] [-1.08166433e-09 -5.12124534e-10 2.87273661e-09] [ 1.08166433e-09 5.12124534e-10 2.87273661e-09] [-1.80337254e-09 3.71390724e-09 -1.02635224e-09] [ 1.80337254e-09 -3.71390724e-09 -1.02635224e-09] [-3.71390724e-09 -1.80337254e-09 -1.02635224e-09] [ 3.71390724e-09 1.80337254e-09 -1.02635224e-09] [ 1.80337254e-09 3.71390724e-09 1.02635224e-09] [-1.80337254e-09 -3.71390724e-09 1.02635224e-09] [ 3.71390724e-09 -1.80337254e-09 1.02635224e-09] [-3.71390724e-09 1.80337254e-09 1.02635224e-09] [ 1.80337254e-09 -3.71390724e-09 1.02635224e-09] [-1.80337254e-09 3.71390724e-09 1.02635224e-09] [ 3.71390724e-09 1.80337254e-09 1.02635224e-09] [-3.71390724e-09 -1.80337254e-09 1.02635224e-09] [-1.80337254e-09 -3.71390724e-09 -1.02635224e-09] [ 1.80337254e-09 3.71390724e-09 -1.02635224e-09] [-3.71390724e-09 1.80337254e-09 -1.02635224e-09] [ 3.71390724e-09 -1.80337254e-09 -1.02635224e-09]] stress = [ 1.57731725e-10 1.57731725e-10 -1.89974431e-11 -4.10708929e-27 8.79597603e-33 -4.70497766e-49] energy per atom = -5.308185127383665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1