element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:22:47 38.767284 83.8021 BFGS: 1 15:22:47 30.872536 74.2631 BFGS: 2 15:22:47 23.882361 65.6937 BFGS: 3 15:22:47 17.704718 57.9972 BFGS: 4 15:22:47 12.256742 51.0866 BFGS: 5 15:22:47 7.463817 44.8838 BFGS: 6 15:22:47 3.258740 39.3185 BFGS: 7 15:22:47 -0.419028 34.3276 BFGS: 8 15:22:47 -3.624025 29.8542 BFGS: 9 15:22:47 -6.405395 25.8470 BFGS: 10 15:22:48 -8.807420 22.2600 BFGS: 11 15:22:48 -10.870005 19.0516 BFGS: 12 15:22:48 -12.629111 16.1845 BFGS: 13 15:22:48 -14.117145 13.6248 BFGS: 14 15:22:48 -15.363310 11.3423 BFGS: 15 15:22:48 -16.393918 9.3094 BFGS: 16 15:22:48 -17.232675 7.5013 BFGS: 17 15:22:48 -17.900935 5.8959 BFGS: 18 15:22:48 -18.417929 4.4728 BFGS: 19 15:22:48 -18.800973 3.2140 BFGS: 20 15:22:48 -19.065652 2.1029 BFGS: 21 15:22:48 -19.225991 1.1248 BFGS: 22 15:22:48 -19.294602 0.2663 BFGS: 23 15:22:48 -19.299051 0.0224 BFGS: 24 15:22:48 -19.299083 0.0005 BFGS: 25 15:22:48 -19.299083 0.0000 BFGS: 26 15:22:48 -19.299083 0.0000 Minimization converged after 26 steps. Maximum force component: 2.6977830477650605e-30 eV/Angstrom Maximum stress component: 3.130020928067024e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 1.16389614e-34 2.50000000e-01] [3.20361432e-35 5.35213565e-35 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[3.1567811998014657, -2.3440415111808135e-17, 9.103732790642873e-38], [-1.5783905999007328, 2.73385271321719, 1.0907215757098692e-36], [-1.205347426400272e-36, 3.471131297603152e-35, 8.333199999999998]]) forces = [[-1.03760886e-30 1.07831476e-30 4.18244507e-67] [ 2.69778305e-30 -1.07831476e-30 -3.70367314e-67] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.13002093e-12 -3.13002093e-12 2.94673354e-63 -5.23579130e-45 -4.52738764e-49 -1.23454916e-27] energy per atom = -4.824770869359897 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0