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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 11:35:05 -76.805180 0.994012 BFGS: 1 11:35:06 -76.843563 0.931822 BFGS: 2 11:35:06 -76.962110 0.750701 BFGS: 3 11:35:06 -77.058328 0.591084 BFGS: 4 11:35:06 -77.131699 0.424216 BFGS: 5 11:35:06 -77.180742 0.247809 BFGS: 6 11:35:06 -77.204068 0.105507 BFGS: 7 11:35:06 -77.206081 0.045120 BFGS: 8 11:35:06 -77.206221 0.027883 BFGS: 9 11:35:06 -77.206358 0.008733 BFGS: 10 11:35:06 -77.206360 0.008312 BFGS: 11 11:35:06 -77.206367 0.007617 BFGS: 12 11:35:06 -77.206372 0.010093 BFGS: 13 11:35:06 -77.206379 0.008202 BFGS: 14 11:35:06 -77.206382 0.003143 BFGS: 15 11:35:06 -77.206382 0.000323 BFGS: 16 11:35:06 -77.206382 0.000039 BFGS: 17 11:35:06 -77.206382 0.000026 BFGS: 18 11:35:06 -77.206382 0.000014 BFGS: 19 11:35:06 -77.206382 0.000003 BFGS: 20 11:35:06 -77.206382 0.000001 BFGS: 21 11:35:06 -77.206382 0.000000 BFGS: 22 11:35:06 -77.206382 0.000000 Minimization converged after 22 steps. Maximum force component: 2.6906805672410883e-09 eV/Angstrom Maximum stress component: 3.7198052641462136e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.70520805e-35 6.25613026e-35 1.25110000e-01] [9.38774431e-35 2.14611595e-35 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 2.11218795e-36 1.10000261e-04] [1.77429407e-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([[3.0261355269854304, 3.4848200576056715e-19, -2.3734444063317278e-35], [-1.5130677634927152, 2.6207102416639922, -4.772804943640156e-35], [-1.174159102560633e-34, -3.3357171031780716e-34, 14.824975867013105]]) forces = [[-1.98933334e-31 -3.44562642e-31 1.69179315e-09] [-1.98933334e-31 -3.44562642e-31 1.69179315e-09] [-3.23266668e-31 2.15351651e-31 -2.54383270e-09] [ 5.96800003e-31 -3.44562642e-31 -2.54383270e-09] [-1.29306667e-30 8.61406606e-31 1.88929383e-09] [ 7.95733337e-31 -6.89125285e-31 1.88929383e-09] [ 9.94666671e-31 -1.03368793e-30 2.69068057e-09] [ 2.98400001e-31 8.61406606e-31 2.69068057e-09] [ 2.98400001e-31 -5.16843963e-31 -2.54397703e-09] [-9.44933338e-31 -2.58421982e-31 -2.54397703e-09] [-1.98933334e-31 3.44562642e-31 -1.18394849e-09] [ 5.96800003e-31 2.44200061e-44 -1.18394849e-09]] stress = [ 2.05846572e-11 2.05846572e-11 -3.71980526e-11 3.80705109e-33 7.32667323e-34 -3.17816808e-27] energy per atom = -6.433865163222316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0