element(s): ['C'] AFLOW prototype label: A_hP8_194_ef Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5188', '3.2978799', '0.092975226', '0.65554043'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.09297523] [0.33333333 0.66666667 0.65554043]] spacegroup = 194 cell = [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]] ========================================= Step Time Energy fmax BFGS: 0 15:50:39 -59.753404 0.493297 BFGS: 1 15:50:39 -59.764387 0.379309 BFGS: 2 15:50:39 -59.768623 0.368561 BFGS: 3 15:50:39 -59.772319 0.315044 BFGS: 4 15:50:39 -59.783186 0.059539 BFGS: 5 15:50:39 -59.783533 0.038791 BFGS: 6 15:50:39 -59.783586 0.037297 BFGS: 7 15:50:40 -59.783851 0.029809 BFGS: 8 15:50:40 -59.783900 0.016150 BFGS: 9 15:50:40 -59.783908 0.002162 BFGS: 10 15:50:40 -59.783908 0.000118 BFGS: 11 15:50:40 -59.783908 0.000003 BFGS: 12 15:50:40 -59.783908 0.000000 BFGS: 13 15:50:40 -59.783908 0.000000 Minimization converged after 13 steps. Maximum force component: 1.6483726669785707e-09 eV/Angstrom Maximum stress component: 1.3075482093533154e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[4.99359796e-35 0.00000000e+00 9.37500000e-02] [0.00000000e+00 4.86341215e-35 5.93750000e-01] [0.00000000e+00 4.09159646e-35 9.06250000e-01] [4.68524340e-35 0.00000000e+00 4.06250000e-01] [3.33333333e-01 6.66666667e-01 6.56250000e-01] [6.66666667e-01 3.33333333e-01 1.56250000e-01] [6.66666667e-01 3.33333333e-01 3.43750000e-01] [3.33333333e-01 6.66666667e-01 8.43750000e-01]] cellpar = Cell([[2.5146790937940673, -5.690475046113905e-19, -5.1296774565532415e-39], [-1.2573395468970336, 2.1777759775912924, -2.2384100813900175e-38], [-6.2431789525305565e-37, -6.556832600320075e-37, 8.212907529085465]]) forces = [[-3.30622004e-31 5.72654110e-31 4.31601142e-10] [-1.65311002e-31 -3.44197731e-47 4.31601142e-10] [ 3.28088823e-47 3.44571813e-47 -4.31601142e-10] [-8.26555011e-31 3.46442227e-47 -4.31601142e-10] [ 4.95933007e-31 -2.86327055e-31 -1.64837267e-09] [ 9.09210512e-31 -7.15817637e-31 -1.64837267e-09] [-1.65311002e-31 -2.86327055e-31 1.64837267e-09] [ 3.30622004e-31 -1.31673810e-46 1.64837267e-09]] stress = [1.27817263e-11 1.27817263e-11 1.30754821e-10 2.75657819e-33 4.77453347e-33 3.33567729e-27] energy per atom = -7.472988510456415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0