element(s): ['C', 'Si'] AFLOW prototype label: AB_hP4_186_b_b 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: ['3.0918', '1.6407271', '8.9172044e-05', '0.37591083'] model name: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.50008917] [0.33333333 0.66666667 0.87591083]] spacegroup = 186 cell = [[3.0918, 0, 0], [-1.5459, 2.6775773434207, 0], [0, 0, 5.0728]] ========================================= Step Time Energy fmax BFGS: 0 11:56:57 -25.343818 0.328317 BFGS: 1 11:56:57 -25.347083 0.190705 BFGS: 2 11:56:57 -25.348208 0.143830 BFGS: 3 11:56:57 -25.350238 0.036802 BFGS: 4 11:56:57 -25.350288 0.016507 BFGS: 5 11:56:57 -25.350310 0.017525 BFGS: 6 11:56:57 -25.350341 0.015767 BFGS: 7 11:56:57 -25.350368 0.015682 BFGS: 8 11:56:57 -25.350377 0.006309 BFGS: 9 11:56:57 -25.350378 0.000884 BFGS: 10 11:56:57 -25.350379 0.000035 BFGS: 11 11:56:57 -25.350379 0.000003 BFGS: 12 11:56:57 -25.350379 0.000000 BFGS: 13 11:56:57 -25.350379 0.000000 Minimization converged after 13 steps. Maximum force component: 1.4017986259235954e-09 eV/Angstrom Maximum stress component: 2.264157836205817e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 5.00500000e-01] [6.66666663e-01 3.33333337e-01 5.00000006e-04] [3.33333330e-01 6.66666670e-01 8.75500000e-01] [6.66666663e-01 3.33333337e-01 3.75500000e-01]] cellpar = Cell([[3.0846778118192195, 2.1509377731976505e-18, -4.66838413318888e-37], [-1.5423389059096098, 2.67140934752564, -6.8055445330725186e-37], [2.0450773727557575e-36, -2.931421259398535e-37, 5.037257773385409]]) forces = [[ 2.37634935e-32 -4.11595780e-32 -1.40179863e-09] [ 2.53477264e-32 -4.39035499e-32 -1.40179863e-09] [-2.40803400e-31 6.58553249e-32 1.40179863e-09] [ 2.40803400e-31 -6.58553249e-32 1.40179863e-09]] stress = [-2.26415784e-12 -2.26415784e-12 8.33678727e-13 -3.81658203e-34 1.32210280e-34 4.81094890e-28] energy per atom = -6.337594632028307 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0