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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 15:46:15 -220.939144 2.3027 BFGS: 1 15:46:15 -219.595880 9.8035 BFGS: 2 15:46:15 -220.989445 2.1279 BFGS: 3 15:46:15 -220.517184 5.1876 BFGS: 4 15:46:15 -221.060006 0.7773 BFGS: 5 15:46:15 -220.923141 2.8978 BFGS: 6 15:46:15 -221.072247 0.2808 BFGS: 7 15:46:15 -221.073658 0.2669 BFGS: 8 15:46:15 -221.082282 0.2408 BFGS: 9 15:46:15 -221.085422 0.1851 BFGS: 10 15:46:15 -221.091367 0.1064 BFGS: 11 15:46:15 -221.096328 0.1224 BFGS: 12 15:46:15 -221.099264 0.1155 BFGS: 13 15:46:15 -221.099884 0.0392 BFGS: 14 15:46:15 -221.099932 0.0104 BFGS: 15 15:46:15 -221.099936 0.0096 BFGS: 16 15:46:15 -221.099944 0.0086 BFGS: 17 15:46:15 -221.099959 0.0162 BFGS: 18 15:46:15 -221.099981 0.0188 BFGS: 19 15:46:15 -221.099996 0.0116 BFGS: 20 15:46:15 -221.100000 0.0030 BFGS: 21 15:46:15 -221.100000 0.0002 BFGS: 22 15:46:15 -221.100000 0.0000 BFGS: 23 15:46:15 -221.100000 0.0000 BFGS: 24 15:46:15 -221.100000 0.0000 BFGS: 25 15:46:15 -221.100000 0.0000 Minimization converged after 25 steps. Maximum force component: 1.5381248127018434e-09 eV/Angstrom Maximum stress component: 1.0941386063157094e-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', '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([[2.5222498870819274, -1.2190667559327253e-18, 9.566239541731233e-18], [-1.2611249435409633, 2.1843324769053805, -9.559252951498825e-18], [-1.0401306692192661e-16, -6.814532592137486e-17, 30.891126135526296]]) forces = [[-5.17219980e-27 -3.39537604e-27 1.53812481e-09] [ 5.17015482e-27 3.39767355e-27 -1.53812481e-09] [-5.17103914e-27 -3.39614187e-27 1.53812481e-09] [ 5.17192345e-27 3.39920522e-27 -1.53812481e-09] [-5.17103914e-27 -3.39461020e-27 1.53812481e-09] [ 5.17087333e-27 3.39901376e-27 -1.53812481e-09] [ 4.55755324e-27 2.99313424e-27 -1.35474210e-09] [-4.55445814e-27 -2.99007088e-27 1.35474210e-09] [ 4.55622677e-27 2.99313424e-27 -1.35474210e-09] [-4.55268952e-27 -2.99160256e-27 1.35474210e-09] [ 4.55268952e-27 2.99466591e-27 -1.35474210e-09] [-4.55103143e-27 -2.99332569e-27 1.35474210e-09] [ 3.96831270e-28 2.52869529e-28 -1.16017566e-10] [-3.96610192e-28 -2.50954935e-28 1.16017566e-10] [ 3.95062644e-28 2.54401204e-28 -1.16017566e-10] [-3.98599896e-28 -2.49806178e-28 1.16017566e-10] [ 3.97936662e-28 2.53252447e-28 -1.16017566e-10] [-3.96831270e-28 -2.51337854e-28 1.16017566e-10] [ 4.73963276e-28 3.02451119e-28 -1.39187846e-10] [-4.73852737e-28 -3.05131550e-28 1.39187846e-10] [ 4.76616215e-28 3.02451119e-28 -1.39187846e-10] [-4.72636806e-28 -3.04748631e-28 1.39187846e-10] [ 4.73023693e-28 3.01302362e-28 -1.39187846e-10] [-4.75731902e-28 -3.03982794e-28 1.39187846e-10] [-4.15025622e-27 -2.72003916e-27 1.23233335e-09] [ 4.14682950e-27 2.71965624e-27 -1.23233335e-09] [-4.15379347e-27 -2.71697581e-27 1.23233335e-09] [ 4.14671896e-27 2.72003916e-27 -1.23233335e-09] [-4.15091945e-27 -2.71774164e-27 1.23233335e-09] [ 4.15025622e-27 2.71697581e-27 -1.23233335e-09]] stress = [ 9.96862371e-12 9.96862371e-12 -1.09413861e-10 -2.11717084e-26 3.67427349e-26 4.37665409e-28] energy per atom = -7.369999999995967 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0