element(s): ['C', 'Si'] AFLOW prototype label: AB_hP12_186_a2b_a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977'] model name: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.2540823e-01] [3.3333333e-01 6.6666667e-01 7.9179857e-01] [3.3333333e-01 6.6666667e-01 4.5829706e-01] [0.0000000e+00 0.0000000e+00 6.1691626e-05] [3.3333333e-01 6.6666667e-01 6.6680468e-01] [3.3333333e-01 6.6666667e-01 3.3328977e-01]] spacegroup = 186 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]] ========================================= Step Time Energy fmax BFGS: 0 12:37:34 -76.037865 0.228008 BFGS: 1 12:37:34 -76.040397 0.180509 BFGS: 2 12:37:34 -76.042430 0.147852 BFGS: 3 12:37:34 -76.046550 0.196872 BFGS: 4 12:37:34 -76.049010 0.183287 BFGS: 5 12:37:34 -76.050310 0.088162 BFGS: 6 12:37:34 -76.050796 0.052248 BFGS: 7 12:37:34 -76.051025 0.039248 BFGS: 8 12:37:34 -76.051089 0.013480 BFGS: 9 12:37:34 -76.051099 0.008793 BFGS: 10 12:37:34 -76.051102 0.007643 BFGS: 11 12:37:34 -76.051108 0.008227 BFGS: 12 12:37:34 -76.051118 0.013262 BFGS: 13 12:37:34 -76.051129 0.012328 BFGS: 14 12:37:34 -76.051135 0.005479 BFGS: 15 12:37:34 -76.051136 0.000877 BFGS: 16 12:37:34 -76.051136 0.000037 BFGS: 17 12:37:34 -76.051136 0.000006 BFGS: 18 12:37:34 -76.051136 0.000002 BFGS: 19 12:37:34 -76.051136 0.000001 BFGS: 20 12:37:34 -76.051136 0.000001 BFGS: 21 12:37:34 -76.051136 0.000001 BFGS: 22 12:37:34 -76.051136 0.000001 BFGS: 23 12:37:34 -76.051136 0.000000 BFGS: 24 12:37:34 -76.051136 0.000000 BFGS: 25 12:37:34 -76.051136 0.000000 BFGS: 26 12:37:34 -76.051136 0.000000 BFGS: 27 12:37:34 -76.051136 0.000000 BFGS: 28 12:37:34 -76.051136 0.000000 BFGS: 29 12:37:34 -76.051136 0.000000 BFGS: 30 12:37:34 -76.051136 0.000000 BFGS: 31 12:37:34 -76.051136 0.000000 BFGS: 32 12:37:34 -76.051136 0.000000 BFGS: 33 12:37:34 -76.051136 0.000000 BFGS: 34 12:37:34 -76.051136 0.000000 Minimization converged after 34 steps. Maximum force component: 9.539618783828535e-09 eV/Angstrom Maximum stress component: 3.795302519355001e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.25110000e-01] [6.05141871e-36 0.00000000e+00 6.25110000e-01] [3.33333333e-01 6.66666667e-01 7.91776667e-01] [6.66666667e-01 3.33333333e-01 2.91776667e-01] [3.33333333e-01 6.66666667e-01 4.58443334e-01] [6.66666667e-01 3.33333333e-01 9.58443334e-01] [0.00000000e+00 3.12314287e-36 1.10000303e-04] [1.24214295e-36 0.00000000e+00 5.00110000e-01] [3.33333333e-01 6.66666667e-01 6.66776667e-01] [6.66666667e-01 3.33333333e-01 1.66776667e-01] [3.33333333e-01 6.66666667e-01 3.33443334e-01] [6.66666667e-01 3.33333333e-01 8.33443334e-01]] cellpar = Cell([[3.084677811786944, 1.4400164347742564e-18, 8.464347877671163e-37], [-1.542338905893472, 2.6714093474976868, 1.8416941705564392e-36], [5.567117327001698e-36, 1.1218870474967572e-35, 15.111773320331803]]) forces = [[-2.02781811e-31 -3.51228399e-31 -1.28810571e-09] [-1.01390905e-31 -1.75614200e-31 -1.28810571e-09] [-1.01390905e-31 1.75614200e-31 9.18245507e-09] [ 2.02781811e-31 6.81708245e-45 9.18245507e-09] [ 1.01390905e-31 1.75614200e-31 -5.06263585e-09] [-2.02781811e-31 3.51228399e-31 -5.06263585e-09] [ 1.01390905e-31 1.75614200e-31 -9.53961878e-09] [-3.51435771e-45 -7.08214352e-45 -9.53961878e-09] [-1.01390905e-31 -1.75614200e-31 3.43213024e-09] [ 1.26438316e-45 2.54798850e-45 3.43213024e-09] [ 1.20678252e-45 2.43191153e-45 3.27577503e-09] [ 1.20678252e-45 2.43191153e-45 3.27577503e-09]] stress = [-3.79530252e-11 -3.79530252e-11 3.28420901e-11 4.07102083e-34 -8.62443147e-45 4.56090083e-27] energy per atom = -6.33759463202831 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0