element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:23:46 -113.282211 2.191836 BFGS: 1 16:23:46 -113.431705 1.148699 BFGS: 2 16:23:46 -113.478837 0.217253 BFGS: 3 16:23:46 -113.480909 0.146717 BFGS: 4 16:23:46 -113.482077 0.143281 BFGS: 5 16:23:46 -113.483385 0.130170 BFGS: 6 16:23:46 -113.485973 0.150828 BFGS: 7 16:23:46 -113.488844 0.192557 BFGS: 8 16:23:46 -113.490798 0.088167 BFGS: 9 16:23:47 -113.491370 0.053381 BFGS: 10 16:23:47 -113.491488 0.051562 BFGS: 11 16:23:47 -113.491567 0.047705 BFGS: 12 16:23:47 -113.491754 0.037459 BFGS: 13 16:23:47 -113.491994 0.036312 BFGS: 14 16:23:47 -113.492207 0.027662 BFGS: 15 16:23:47 -113.492285 0.009542 BFGS: 16 16:23:47 -113.492297 0.003103 BFGS: 17 16:23:47 -113.492298 0.001421 BFGS: 18 16:23:47 -113.492298 0.001330 BFGS: 19 16:23:47 -113.492298 0.001227 BFGS: 20 16:23:47 -113.492298 0.001157 BFGS: 21 16:23:47 -113.492299 0.001437 BFGS: 22 16:23:47 -113.492299 0.001158 BFGS: 23 16:23:47 -113.492299 0.000441 BFGS: 24 16:23:47 -113.492299 0.000130 BFGS: 25 16:23:47 -113.492299 0.000129 BFGS: 26 16:23:47 -113.492299 0.000124 BFGS: 27 16:23:47 -113.492299 0.000106 BFGS: 28 16:23:47 -113.492299 0.000075 BFGS: 29 16:23:47 -113.492299 0.000057 BFGS: 30 16:23:47 -113.492299 0.000024 BFGS: 31 16:23:47 -113.492299 0.000004 BFGS: 32 16:23:47 -113.492299 0.000000 BFGS: 33 16:23:47 -113.492299 0.000000 BFGS: 34 16:23:48 -113.492299 0.000000 BFGS: 35 16:23:48 -113.492299 0.000000 Minimization converged after 35 steps. Maximum force component: 3.0730952921276272e-09 eV/Angstrom Maximum stress component: 1.7597585641395838e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.64866072e-02 4.27449584e-35 1.24543015e-01] [9.43513393e-01 3.03964148e-34 8.75456985e-01] [5.56486607e-01 5.00000000e-01 1.24543015e-01] [4.43513393e-01 5.00000000e-01 8.75456985e-01] [5.58844424e-01 1.89977593e-35 3.45112320e-01] [4.41155576e-01 2.65968630e-34 6.54887680e-01] [5.88444236e-02 5.00000000e-01 3.45112320e-01] [9.41155576e-01 5.00000000e-01 6.54887680e-01] [2.14030550e-01 3.79955185e-35 9.40926781e-01] [7.85969450e-01 2.13724792e-34 5.90732190e-02] [7.14030550e-01 5.00000000e-01 9.40926781e-01] [2.85969450e-01 5.00000000e-01 5.90732190e-02] [7.25909370e-01 1.13986556e-34 4.18339748e-01] [2.74090630e-01 1.51982074e-34 5.81660252e-01] [2.25909370e-01 5.00000000e-01 4.18339748e-01] [7.74090630e-01 5.00000000e-01 5.81660252e-01]] cellpar = Cell([[9.159891634217093, -4.630523339440268e-19, -0.014529078761799989], [-1.270756150789448e-19, 2.5344172400475684, 3.4733107282784663e-19], [0.4993980449514225, 5.418658048853506e-19, 4.137914146876446]]) forces = [[ 1.38633688e-11 2.19808156e-28 1.61104793e-09] [-1.38633688e-11 -2.20058069e-28 -1.61104793e-09] [ 1.38633688e-11 2.19808156e-28 1.61104793e-09] [-1.38633688e-11 -2.20058069e-28 -1.61104793e-09] [ 2.36421906e-09 -2.82711468e-28 -1.19472669e-09] [-2.36421906e-09 2.82711468e-28 1.19472669e-09] [ 2.36421906e-09 -2.82711468e-28 -1.19472669e-09] [-2.36421906e-09 2.82711468e-28 1.19472669e-09] [ 2.29296915e-10 -2.33972949e-28 -1.62327517e-09] [-2.29296915e-10 2.33972949e-28 1.62327517e-09] [ 2.29296915e-10 -2.33972949e-28 -1.62327517e-09] [-2.29296915e-10 2.33972949e-28 1.62327517e-09] [-3.07309529e-09 -4.22382121e-29 -1.43711064e-09] [ 3.07309529e-09 4.22382121e-29 1.43711064e-09] [-3.07309529e-09 -4.22382121e-29 -1.43711064e-09] [ 3.07309529e-09 4.22382121e-29 1.43711064e-09]] stress = [ 1.17445125e-11 -1.75975856e-10 -7.08827291e-11 -3.12132884e-31 -4.65435747e-12 1.26078585e-30] energy per atom = -7.093268700960937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0