element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 16:46:21 -221.151143 0.518418 BFGS: 1 16:46:21 -221.177432 0.328957 BFGS: 2 16:46:21 -221.185514 0.335566 BFGS: 3 16:46:21 -221.188473 0.317291 BFGS: 4 16:46:21 -221.193238 0.294493 BFGS: 5 16:46:21 -221.204482 0.220526 BFGS: 6 16:46:21 -221.210112 0.206595 BFGS: 7 16:46:21 -221.215234 0.133387 BFGS: 8 16:46:21 -221.222028 0.144594 BFGS: 9 16:46:21 -221.227526 0.122828 BFGS: 10 16:46:21 -221.228746 0.051494 BFGS: 11 16:46:21 -221.228884 0.026055 BFGS: 12 16:46:21 -221.228912 0.024667 BFGS: 13 16:46:21 -221.228985 0.025609 BFGS: 14 16:46:21 -221.229110 0.043769 BFGS: 15 16:46:21 -221.229281 0.047659 BFGS: 16 16:46:21 -221.229391 0.027187 BFGS: 17 16:46:21 -221.229419 0.006226 BFGS: 18 16:46:21 -221.229421 0.000323 BFGS: 19 16:46:21 -221.229421 0.000036 BFGS: 20 16:46:21 -221.229421 0.000003 BFGS: 21 16:46:21 -221.229421 0.000000 BFGS: 22 16:46:21 -221.229421 0.000000 Minimization converged after 22 steps. Maximum force component: 3.481169176738419e-10 eV/Angstrom Maximum stress component: 7.206421095238749e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.5182137371573514, 1.1085781927218513e-18, 1.0833575770008939e-17], [-1.2591068685786753, 2.180837068537215, -1.0841015899619673e-17], [-8.7898200696316e-17, -7.74502110203399e-17, 30.84169359640721]]) forces = [[-7.20978225e-28 -6.34219714e-28 2.52782998e-10] [ 7.20260870e-28 6.34506444e-28 -2.52782998e-10] [-7.20481595e-28 -6.33932985e-28 2.52782998e-10] [ 7.20647138e-28 6.34410867e-28 -2.52782998e-10] [-7.20867863e-28 -6.34028561e-28 2.52782998e-10] [ 7.20591957e-28 6.34888750e-28 -2.52782998e-10] [-3.35960310e-28 -2.96992272e-28 1.18113993e-10] [ 3.36236215e-28 2.97470155e-28 -1.18113993e-10] [-3.36015491e-28 -2.96896696e-28 1.18113993e-10] [ 3.36181034e-28 2.97374578e-28 -1.18113993e-10] [-3.35960310e-28 -2.96992272e-28 1.18113993e-10] [ 3.36070672e-28 2.97183425e-28 -1.18113993e-10] [ 5.29409327e-28 4.66430978e-28 -1.85700896e-10] [-5.29685232e-28 -4.65953095e-28 1.85700896e-10] [ 5.29574870e-28 4.66526555e-28 -1.85700896e-10] [-5.29740414e-28 -4.65857519e-28 1.85700896e-10] [ 5.29464508e-28 4.66335401e-28 -1.85700896e-10] [-5.29574870e-28 -4.65761942e-28 1.85700896e-10] [-9.24126520e-28 -8.14381116e-28 3.24373401e-10] [ 9.23740253e-28 8.15050151e-28 -3.24373401e-10] [-9.23905796e-28 -8.14763422e-28 3.24373401e-10] [ 9.24016158e-28 8.14954575e-28 -3.24373401e-10] [-9.24457607e-28 -8.14189963e-28 3.24373401e-10] [ 9.23795434e-28 8.14954575e-28 -3.24373401e-10] [-9.91960606e-28 -8.74484142e-28 3.48116918e-10] [ 9.91905424e-28 8.74197412e-28 -3.48116918e-10] [-9.91905424e-28 -8.74579718e-28 3.48116918e-10] [ 9.92070968e-28 8.74292989e-28 -3.48116918e-10] [-9.92126149e-28 -8.74197412e-28 3.48116918e-10] [ 9.92126149e-28 8.74197412e-28 -3.48116918e-10]] stress = [-5.10490550e-11 -5.10490550e-11 -7.20642110e-11 -1.19360175e-26 2.03058329e-26 1.07377434e-26] energy per atom = -7.374314033582743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0