element(s): ['B'] AFLOW prototype label: A_hR15_166_ac2h 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: ['5.8081228', '2.0673177', '0.86537159', '0.69320346', '0.1989522', '0.49400341', '0.16933466'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.86537159] [0.16475042 0.83524958 0.52845304] [0.10822292 0.89177708 0.38578049]] spacegroup = 166 cell = [[5.8081, 0, 0], [-2.90405, 5.0299621477204, 0], [0, 0, 12.0072]] ========================================= Step Time Energy fmax BFGS: 0 15:58:27 -34.538756 8.567939 BFGS: 1 15:58:27 -34.079366 1.118743 BFGS: 2 15:58:27 -34.444296 3.038414 BFGS: 3 15:58:27 -35.287660 10.406579 BFGS: 4 15:58:27 -36.853225 12.899337 BFGS: 5 15:58:27 -38.449795 13.041481 BFGS: 6 15:58:27 -40.749030 15.071925 BFGS: 7 15:58:27 -43.703389 15.871022 BFGS: 8 15:58:27 -46.530523 15.937402 BFGS: 9 15:58:28 -49.128079 22.400333 BFGS: 10 15:58:28 -51.826466 21.378111 BFGS: 11 15:58:28 -54.815082 18.542546 BFGS: 12 15:58:28 -59.168376 36.576755 BFGS: 13 15:58:28 -63.670793 58.426586 BFGS: 14 15:58:28 -61.787154 71.257175 BFGS: 15 15:58:28 -65.802046 41.011976 BFGS: 16 15:58:28 -66.887129 50.956111 BFGS: 17 15:58:29 -68.231663 22.437191 BFGS: 18 15:58:29 -69.007069 35.391065 BFGS: 19 15:58:29 -69.979293 28.331379 BFGS: 20 15:58:30 -70.490463 39.113665 BFGS: 21 15:58:30 -71.775814 7.348469 BFGS: 22 15:58:30 -76.059042 25.334231 BFGS: 23 15:58:31 -72.768361 43.992043 BFGS: 24 15:58:31 -73.903429 21.788256 BFGS: 25 15:58:32 -74.567933 33.351843 BFGS: 26 15:58:33 -75.423932 32.570246 BFGS: 27 15:58:33 -76.344013 30.962826 BFGS: 28 15:58:34 -77.273117 34.790903 BFGS: 29 15:58:35 -78.383968 4.595230 BFGS: 30 15:58:36 -79.447397 14.624506 BFGS: 31 15:58:36 -80.405769 56.004725 BFGS: 32 15:58:37 -82.671577 58.005649 BFGS: 33 15:58:37 -87.311515 44.678210 BFGS: 34 15:58:38 -85.473203 61.955388 BFGS: 35 15:58:39 -87.257133 66.484278 BFGS: 36 15:58:40 -88.806797 80.437135 BFGS: 37 15:58:41 -90.308166 88.533536 BFGS: 38 15:58:42 -91.905000 91.779747 BFGS: 39 15:58:43 -93.801018 81.135028 BFGS: 40 15:58:43 -95.151924 62.195698 BFGS: 41 15:58:44 -95.728243 31.947950 BFGS: 42 15:58:45 -95.945099 22.675144 BFGS: 43 15:58:45 -96.011606 16.193293 BFGS: 44 15:58:45 -96.038256 6.163847 BFGS: 45 15:58:46 -95.982012 27.455411 BFGS: 46 15:58:47 -96.043371 2.108476 BFGS: 47 15:58:48 -96.043753 2.467024 BFGS: 48 15:58:48 -96.012823 16.187508 BFGS: 49 15:58:49 -96.044869 3.086352 BFGS: 50 15:58:50 -96.045173 2.993037 BFGS: 51 15:58:51 -96.055985 2.997449 BFGS: 52 15:58:51 -96.064266 4.836208 BFGS: 53 15:58:52 -96.072013 6.640258 BFGS: 54 15:58:52 -96.079885 7.998545 BFGS: 55 15:58:53 -96.088043 9.021808 BFGS: 56 15:58:54 -96.096485 9.790925 BFGS: 57 15:58:55 -96.105164 10.357973 BFGS: 58 15:58:55 -96.114017 10.756758 BFGS: 59 15:58:56 -96.122983 11.009923 BFGS: 60 15:58:57 -96.131994 11.133085 BFGS: 61 15:58:57 -96.140986 11.137218 BFGS: 62 15:58:58 -96.149890 11.030007 BFGS: 63 15:58:59 -96.158638 10.816636 BFGS: 64 15:59:00 -96.167158 10.500219 BFGS: 65 15:59:01 -96.175378 10.082012 BFGS: 66 15:59:02 -96.183221 9.561459 BFGS: 67 15:59:03 -96.190606 8.936060 BFGS: 68 15:59:03 -96.197447 8.201041 BFGS: 69 15:59:04 -96.203650 7.348661 BFGS: 70 15:59:05 -96.209112 6.366851 BFGS: 71 15:59:06 -96.213710 5.236312 BFGS: 72 15:59:06 -96.217298 3.923295 BFGS: 73 15:59:07 -96.219678 2.355813 BFGS: 74 15:59:09 -96.220511 0.608096 BFGS: 75 15:59:09 -96.220571 0.415654 BFGS: 76 15:59:10 -96.220641 0.032103 BFGS: 77 15:59:11 -96.220641 0.011998 BFGS: 78 15:59:11 -96.220641 0.000450 BFGS: 79 15:59:12 -96.220641 0.000022 BFGS: 80 15:59:13 -96.220641 0.000001 BFGS: 81 15:59:13 -96.220641 0.000000 BFGS: 82 15:59:14 -96.220641 0.000000 Minimization converged after 82 steps. Maximum force component: 8.005397474440904e-09 eV/Angstrom Maximum stress component: 8.200033584220722e-11 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'] basis = [[4.70782875e-32 0.00000000e+00 8.93631494e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.69292115e-32 4.39288276e-05] [0.00000000e+00 8.82887777e-17 9.99956071e-01] [6.66666667e-01 3.33333333e-01 3.33377262e-01] [6.66666667e-01 3.33333333e-01 3.33289405e-01] [3.33333333e-01 6.66666667e-01 6.66710595e-01] [3.33333333e-01 6.66666667e-01 6.66622738e-01] [1.20792160e-01 8.79207840e-01 5.19398921e-01] [1.20792160e-01 2.41584320e-01 5.19398921e-01] [7.58415680e-01 8.79207840e-01 5.19398921e-01] [8.79207840e-01 1.20792160e-01 4.80601079e-01] [2.41584320e-01 1.20792160e-01 4.80601079e-01] [8.79207840e-01 7.58415680e-01 4.80601079e-01] [7.87458827e-01 2.12541173e-01 8.52732255e-01] [7.87458827e-01 5.74917654e-01 8.52732255e-01] [4.25082346e-01 2.12541173e-01 8.52732255e-01] [5.45874506e-01 4.54125494e-01 8.13934412e-01] [9.08250987e-01 4.54125494e-01 8.13934412e-01] [5.45874506e-01 9.17490129e-02 8.13934412e-01] [4.54125494e-01 5.45874506e-01 1.86065588e-01] [4.54125494e-01 9.08250987e-01 1.86065588e-01] [9.17490129e-02 5.45874506e-01 1.86065588e-01] [2.12541173e-01 7.87458827e-01 1.47267745e-01] [5.74917654e-01 7.87458827e-01 1.47267745e-01] [2.12541173e-01 4.25082346e-01 1.47267745e-01] [7.46536606e-02 9.25346339e-01 4.17824850e-01] [7.46536606e-02 1.49307321e-01 4.17824850e-01] [8.50692679e-01 9.25346339e-01 4.17824850e-01] [9.25346339e-01 7.46536606e-02 5.82175150e-01] [1.49307321e-01 7.46536606e-02 5.82175150e-01] [9.25346339e-01 8.50692679e-01 5.82175150e-01] [7.41320327e-01 2.58679673e-01 7.51158184e-01] [7.41320327e-01 4.82640654e-01 7.51158184e-01] [5.17359346e-01 2.58679673e-01 7.51158184e-01] [5.92013006e-01 4.07986994e-01 9.15508483e-01] [8.15973988e-01 4.07986994e-01 9.15508483e-01] [5.92013006e-01 1.84026012e-01 9.15508483e-01] [4.07986994e-01 5.92013006e-01 8.44915169e-02] [4.07986994e-01 8.15973988e-01 8.44915169e-02] [1.84026012e-01 5.92013006e-01 8.44915169e-02] [2.58679673e-01 7.41320327e-01 2.48841816e-01] [4.82640654e-01 7.41320327e-01 2.48841816e-01] [2.58679673e-01 5.17359346e-01 2.48841816e-01]] cellpar = Cell([[5.602655908502288, 4.757827643520299e-19, 1.1517807245443768e-32], [-2.801327954251144, 4.852042345425964, 2.0228339897828165e-32], [2.3831202971682658e-32, -1.1733943204686036e-31, 11.540123763030005]]) forces = [[-7.67311842e-33 -6.51608372e-52 -2.78164103e-30] [ 2.30193553e-32 -2.65804619e-32 -3.79314687e-30] [-5.74429300e-63 2.82835943e-62 -2.78164103e-30] [-1.91827961e-32 1.31281203e-42 -1.29112721e-10] [ 3.06924737e-32 -1.32902310e-32 1.29112721e-10] [-7.67311842e-33 1.31281203e-42 -1.29112721e-10] [ 3.83655921e-33 -1.31281203e-42 1.29112721e-10] [-1.53462368e-32 1.32902310e-32 -1.29112721e-10] [ 7.67311842e-33 -1.31281203e-42 1.29112721e-10] [-3.34252492e-09 1.92980766e-09 -4.12024961e-09] [ 1.95964747e-25 -3.85961533e-09 -4.12024961e-09] [ 3.34252492e-09 1.92980766e-09 -4.12024961e-09] [ 3.34252492e-09 -1.92980766e-09 4.12024961e-09] [-3.34252492e-09 -1.92980766e-09 4.12024961e-09] [-4.85615268e-25 3.85961533e-09 4.12024961e-09] [-3.34252492e-09 1.92980766e-09 -4.12024961e-09] [-2.17625560e-25 -3.85961533e-09 -4.12024961e-09] [ 3.34252492e-09 1.92980766e-09 -4.12024961e-09] [ 3.34252492e-09 -1.92980766e-09 4.12024961e-09] [-3.34252492e-09 -1.92980766e-09 4.12024961e-09] [ 6.31215866e-25 3.85961533e-09 4.12024961e-09] [-3.34252492e-09 1.92980766e-09 -4.12024961e-09] [ 1.95964747e-25 -3.85961533e-09 -4.12024961e-09] [ 3.34252492e-09 1.92980766e-09 -4.12024961e-09] [ 3.34252492e-09 -1.92980766e-09 4.12024961e-09] [-3.34252492e-09 -1.92980766e-09 4.12024961e-09] [-1.95964747e-25 3.85961533e-09 4.12024961e-09] [ 6.93287758e-09 -4.00269874e-09 5.34345664e-10] [-4.78998642e-25 8.00539747e-09 5.34345664e-10] [-6.93287758e-09 -4.00269874e-09 5.34345664e-10] [-6.93287758e-09 4.00269874e-09 -5.34345664e-10] [ 6.93287758e-09 4.00269874e-09 -5.34345664e-10] [ 2.71266091e-24 -8.00539747e-09 -5.34345664e-10] [ 6.93287758e-09 -4.00269874e-09 5.34345664e-10] [-2.46478134e-24 8.00539747e-09 5.34345664e-10] [-6.93287758e-09 -4.00269874e-09 5.34345664e-10] [-6.93287758e-09 4.00269874e-09 -5.34345664e-10] [ 6.93287758e-09 4.00269874e-09 -5.34345664e-10] [-3.48181970e-25 -8.00539747e-09 -5.34345664e-10] [ 6.93287758e-09 -4.00269874e-09 5.34345664e-10] [-2.31119073e-25 8.00539747e-09 5.34345664e-10] [-6.93287758e-09 -4.00269874e-09 5.34345664e-10] [-6.93287758e-09 4.00269874e-09 -5.34345664e-10] [ 6.93287758e-09 4.00269874e-09 -5.34345664e-10] [ 2.31119073e-25 -8.00539747e-09 -5.34345664e-10]] stress = [-3.65875459e-11 -3.65875459e-11 8.20003358e-11 -1.62135801e-41 -5.42855616e-42 -4.03015899e-27] energy per atom = -2.1382364665455897 ===============================================