element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 15:21:18 -553.011516 6.833493 BFGS: 1 15:21:20 -563.435084 5.466251 BFGS: 2 15:21:22 -569.923310 2.005939 BFGS: 3 15:21:24 -571.226547 0.685947 BFGS: 4 15:21:27 -571.800859 0.613319 BFGS: 5 15:21:30 -572.746342 0.406864 BFGS: 6 15:21:31 -573.177951 0.375331 BFGS: 7 15:21:33 -573.386292 0.313584 BFGS: 8 15:21:35 -573.629707 0.159851 BFGS: 9 15:21:37 -573.663501 0.146405 BFGS: 10 15:21:40 -573.676013 0.140117 BFGS: 11 15:21:42 -573.688260 0.135582 BFGS: 12 15:21:45 -573.694143 0.135467 BFGS: 13 15:21:47 -573.696280 0.136602 BFGS: 14 15:21:49 -573.698303 0.137005 BFGS: 15 15:21:52 -573.703612 0.135531 BFGS: 16 15:21:54 -573.715356 0.128072 BFGS: 17 15:21:56 -573.727796 0.118397 BFGS: 18 15:21:59 -573.741275 0.107492 BFGS: 19 15:22:00 -573.755244 0.095769 BFGS: 20 15:22:03 -573.769053 0.083441 BFGS: 21 15:22:08 -573.782059 0.070643 BFGS: 22 15:22:12 -573.793685 0.057681 BFGS: 23 15:22:17 -573.803447 0.046331 BFGS: 24 15:22:20 -573.810961 0.033557 BFGS: 25 15:22:22 -573.815913 0.019515 BFGS: 26 15:22:25 -573.818018 0.004060 BFGS: 27 15:22:26 -573.818073 0.000743 BFGS: 28 15:22:28 -573.818075 0.000345 BFGS: 29 15:22:31 -573.818075 0.000007 BFGS: 30 15:22:35 -573.818075 0.000000 BFGS: 31 15:22:37 -573.818075 0.000000 BFGS: 32 15:22:39 -573.818075 0.000000 Minimization converged after 32 steps. Maximum force component: 1.7185401850498499e-09 eV/Angstrom Maximum stress component: 2.0858814382116278e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0.5 0. ] [0.5 0. 0.5 ] [0.75 0.25 0.75 ] [0.25 0.25 0.25 ] [0.25 0.75 0.75 ] [0.75 0.75 0.25 ] [0.90132566 0.90132566 0.90132566] [0.09867434 0.59867434 0.40132566] [0.59867434 0.40132566 0.09867434] [0.40132566 0.09867434 0.59867434] [0.65132566 0.15132566 0.84867434] [0.34867434 0.34867434 0.34867434] [0.15132566 0.84867434 0.65132566] [0.84867434 0.65132566 0.15132566] [0.15132566 0.65132566 0.84867434] [0.65132566 0.84867434 0.15132566] [0.84867434 0.15132566 0.65132566] [0.59867434 0.09867434 0.40132566] [0.09867434 0.40132566 0.59867434] [0.40132566 0.59867434 0.09867434] [0.90132566 0.40132566 0.40132566] [0.09867434 0.09867434 0.90132566] [0.59867434 0.90132566 0.59867434] [0.65132566 0.65132566 0.34867434] [0.34867434 0.84867434 0.84867434] [0.15132566 0.34867434 0.15132566] [0.15132566 0.15132566 0.34867434] [0.65132566 0.34867434 0.65132566] [0.59867434 0.59867434 0.90132566] [0.09867434 0.90132566 0.09867434] [0.40132566 0.90132566 0.40132566] [0.90132566 0.09867434 0.09867434] [0.84867434 0.34867434 0.84867434] [0.34867434 0.65132566 0.65132566] [0.34867434 0.15132566 0.15132566] [0.90132566 0.59867434 0.59867434] [0.40132566 0.40132566 0.90132566] [0.84867434 0.84867434 0.34867434] [0.44171618 0.44171618 0.25661528] [0.55828382 0.05828382 0.75661528] [0.05828382 0.94171618 0.74338472] [0.94171618 0.55828382 0.24338472] [0.25661528 0.44171618 0.44171618] [0.75661528 0.55828382 0.05828382] [0.74338472 0.05828382 0.94171618] [0.24338472 0.94171618 0.55828382] [0.44171618 0.25661528 0.44171618] [0.05828382 0.75661528 0.55828382] [0.94171618 0.74338472 0.05828382] [0.55828382 0.24338472 0.94171618] [0.19171618 0.69171618 0.49338472] [0.80828382 0.80828382 0.99338472] [0.69171618 0.30828382 0.00661528] [0.30828382 0.19171618 0.50661528] [0.19171618 0.50661528 0.30828382] [0.30828382 0.00661528 0.69171618] [0.80828382 0.99338472 0.80828382] [0.69171618 0.49338472 0.19171618] [0.00661528 0.69171618 0.30828382] [0.50661528 0.30828382 0.19171618] [0.49338472 0.19171618 0.69171618] [0.99338472 0.80828382 0.80828382] [0.69171618 0.19171618 0.49338472] [0.19171618 0.30828382 0.50661528] [0.30828382 0.69171618 0.00661528] [0.49338472 0.69171618 0.19171618] [0.50661528 0.19171618 0.30828382] [0.00661528 0.30828382 0.69171618] [0.19171618 0.49338472 0.69171618] [0.30828382 0.50661528 0.19171618] [0.69171618 0.00661528 0.30828382] [0.05828382 0.55828382 0.75661528] [0.55828382 0.94171618 0.24338472] [0.94171618 0.05828382 0.74338472] [0.05828382 0.74338472 0.94171618] [0.94171618 0.24338472 0.55828382] [0.55828382 0.75661528 0.05828382] [0.24338472 0.55828382 0.94171618] [0.74338472 0.94171618 0.05828382] [0.75661528 0.05828382 0.55828382] [0.44171618 0.94171618 0.75661528] [0.55828382 0.55828382 0.25661528] [0.05828382 0.44171618 0.24338472] [0.25661528 0.94171618 0.94171618] [0.74338472 0.55828382 0.44171618] [0.24338472 0.44171618 0.05828382] [0.44171618 0.75661528 0.94171618] [0.05828382 0.25661528 0.05828382] [0.55828382 0.74338472 0.44171618] [0.19171618 0.19171618 0.99338472] [0.80828382 0.30828382 0.49338472] [0.69171618 0.80828382 0.50661528] [0.19171618 0.00661528 0.80828382] [0.80828382 0.49338472 0.30828382] [0.69171618 0.99338472 0.69171618] [0.00661528 0.19171618 0.80828382] [0.50661528 0.80828382 0.69171618] [0.99338472 0.30828382 0.30828382] [0.69171618 0.69171618 0.99338472] [0.19171618 0.80828382 0.00661528] [0.50661528 0.69171618 0.80828382] [0.00661528 0.80828382 0.19171618] [0.19171618 0.99338472 0.19171618] [0.69171618 0.50661528 0.80828382] [0.05828382 0.05828382 0.25661528] [0.55828382 0.44171618 0.74338472] [0.05828382 0.24338472 0.44171618] [0.55828382 0.25661528 0.55828382] [0.24338472 0.05828382 0.44171618] [0.74338472 0.44171618 0.55828382] [0.94171618 0.44171618 0.75661528] [0.44171618 0.55828382 0.74338472] [0.75661528 0.44171618 0.94171618] [0.25661528 0.55828382 0.55828382] [0.94171618 0.25661528 0.94171618] [0.44171618 0.74338472 0.55828382] [0.30828382 0.80828382 0.49338472] [0.80828382 0.19171618 0.00661528] [0.80828382 0.00661528 0.19171618] [0.30828382 0.99338472 0.30828382] [0.99338472 0.19171618 0.19171618] [0.49338472 0.80828382 0.30828382] [0.80828382 0.69171618 0.50661528] [0.99338472 0.69171618 0.69171618] [0.80828382 0.50661528 0.69171618] [0.44171618 0.05828382 0.24338472] [0.44171618 0.24338472 0.05828382] [0.25661528 0.05828382 0.05828382] [0.94171618 0.94171618 0.25661528] [0.75661528 0.94171618 0.44171618] [0.94171618 0.75661528 0.44171618] [0.30828382 0.30828382 0.99338472] [0.30828382 0.49338472 0.80828382] [0.49338472 0.30828382 0.80828382]] cellpar = Cell([[14.665719962357333, -8.440840718053948e-33, -2.8878686100272123e-32], [-9.703979528392757e-34, 14.665719962357333, 3.801550444010763e-18], [-6.089603603300593e-33, 3.801550444010741e-18, 14.665719962357333]]) forces = [[ 1.20512637e-31 -1.35576716e-31 1.20512637e-31] [ 9.10082639e-65 -2.41025273e-31 -1.80768955e-31] [-2.41025273e-31 -1.20512637e-31 6.02563184e-32] [ 2.30265401e-65 3.01281592e-32 -6.02563184e-32] [ 9.03844775e-32 -1.20512637e-31 -6.77883582e-32] [ 1.65704875e-31 -1.80768955e-31 -4.68577269e-50] [ 1.50640796e-31 -7.53203980e-32 -3.29526741e-32] [-1.20512637e-31 -1.20512637e-31 -1.80768955e-31] [-7.43488272e-10 -7.43488272e-10 -7.43488272e-10] [ 7.43488272e-10 7.43488272e-10 -7.43488272e-10] [ 7.43488272e-10 -7.43488272e-10 7.43488272e-10] [-7.43488272e-10 7.43488272e-10 7.43488272e-10] [-7.43488272e-10 -7.43488272e-10 7.43488272e-10] [ 7.43488272e-10 7.43488272e-10 7.43488272e-10] [-7.43488272e-10 7.43488272e-10 -7.43488272e-10] [ 7.43488272e-10 -7.43488272e-10 -7.43488272e-10] [-7.43488272e-10 -7.43488272e-10 7.43488272e-10] [-7.43488272e-10 7.43488272e-10 -7.43488272e-10] [ 7.43488272e-10 -7.43488272e-10 -7.43488272e-10] [ 7.43488272e-10 7.43488272e-10 -7.43488272e-10] [ 7.43488272e-10 -7.43488272e-10 7.43488272e-10] [-7.43488272e-10 7.43488272e-10 7.43488272e-10] [-7.43488272e-10 -7.43488272e-10 -7.43488272e-10] [ 7.43488272e-10 7.43488272e-10 -7.43488272e-10] [ 7.43488272e-10 -7.43488272e-10 7.43488272e-10] [-7.43488272e-10 -7.43488272e-10 7.43488272e-10] [ 7.43488272e-10 7.43488272e-10 7.43488272e-10] [-7.43488272e-10 7.43488272e-10 -7.43488272e-10] [-7.43488272e-10 -7.43488272e-10 7.43488272e-10] [-7.43488272e-10 7.43488272e-10 -7.43488272e-10] [ 7.43488272e-10 7.43488272e-10 -7.43488272e-10] [ 7.43488272e-10 -7.43488272e-10 7.43488272e-10] [-7.43488272e-10 -7.43488272e-10 -7.43488272e-10] [-7.43488272e-10 7.43488272e-10 7.43488272e-10] [ 7.43488272e-10 7.43488272e-10 7.43488272e-10] [ 7.43488272e-10 -7.43488272e-10 -7.43488272e-10] [ 7.43488272e-10 -7.43488272e-10 -7.43488272e-10] [-7.43488272e-10 7.43488272e-10 7.43488272e-10] [-7.43488272e-10 -7.43488272e-10 -7.43488272e-10] [ 7.43488272e-10 7.43488272e-10 7.43488272e-10] [-4.55453491e-10 -4.55453491e-10 1.71854019e-09] [ 4.55453491e-10 4.55453491e-10 1.71854019e-09] [ 4.55453491e-10 -4.55453491e-10 -1.71854019e-09] [-4.55453491e-10 4.55453491e-10 -1.71854019e-09] [ 1.71854019e-09 -4.55453491e-10 -4.55453491e-10] [ 1.71854019e-09 4.55453491e-10 4.55453491e-10] [-1.71854019e-09 4.55453491e-10 -4.55453491e-10] [-1.71854019e-09 -4.55453491e-10 4.55453491e-10] [-4.55453491e-10 1.71854019e-09 -4.55453491e-10] [ 4.55453491e-10 1.71854019e-09 4.55453491e-10] [-4.55453491e-10 -1.71854019e-09 4.55453491e-10] [ 4.55453491e-10 -1.71854019e-09 -4.55453491e-10] [-4.55453491e-10 -4.55453491e-10 -1.71854019e-09] [ 4.55453491e-10 4.55453491e-10 -1.71854019e-09] [-4.55453491e-10 4.55453491e-10 1.71854019e-09] [ 4.55453491e-10 -4.55453491e-10 1.71854019e-09] [-4.55453491e-10 1.71854019e-09 4.55453491e-10] [ 4.55453491e-10 1.71854019e-09 -4.55453491e-10] [ 4.55453491e-10 -1.71854019e-09 4.55453491e-10] [-4.55453491e-10 -1.71854019e-09 -4.55453491e-10] [ 1.71854019e-09 -4.55453491e-10 4.55453491e-10] [ 1.71854019e-09 4.55453491e-10 -4.55453491e-10] [-1.71854019e-09 -4.55453491e-10 -4.55453491e-10] [-1.71854019e-09 4.55453491e-10 4.55453491e-10] [-4.55453491e-10 -4.55453491e-10 -1.71854019e-09] [-4.55453491e-10 4.55453491e-10 1.71854019e-09] [ 4.55453491e-10 -4.55453491e-10 1.71854019e-09] [-1.71854019e-09 -4.55453491e-10 -4.55453491e-10] [ 1.71854019e-09 -4.55453491e-10 4.55453491e-10] [ 1.71854019e-09 4.55453491e-10 -4.55453491e-10] [-4.55453491e-10 -1.71854019e-09 -4.55453491e-10] [ 4.55453491e-10 1.71854019e-09 -4.55453491e-10] [-4.55453491e-10 1.71854019e-09 4.55453491e-10] [ 4.55453491e-10 4.55453491e-10 1.71854019e-09] [ 4.55453491e-10 -4.55453491e-10 -1.71854019e-09] [-4.55453491e-10 4.55453491e-10 -1.71854019e-09] [ 4.55453491e-10 -1.71854019e-09 -4.55453491e-10] [-4.55453491e-10 -1.71854019e-09 4.55453491e-10] [ 4.55453491e-10 1.71854019e-09 4.55453491e-10] [-1.71854019e-09 4.55453491e-10 -4.55453491e-10] [-1.71854019e-09 -4.55453491e-10 4.55453491e-10] [ 1.71854019e-09 4.55453491e-10 4.55453491e-10] [-4.55453491e-10 -4.55453491e-10 1.71854019e-09] [ 4.55453491e-10 4.55453491e-10 1.71854019e-09] [ 4.55453491e-10 -4.55453491e-10 -1.71854019e-09] [ 1.71854019e-09 -4.55453491e-10 -4.55453491e-10] [-1.71854019e-09 4.55453491e-10 -4.55453491e-10] [-1.71854019e-09 -4.55453491e-10 4.55453491e-10] [-4.55453491e-10 1.71854019e-09 -4.55453491e-10] [ 4.55453491e-10 1.71854019e-09 4.55453491e-10] [ 4.55453491e-10 -1.71854019e-09 -4.55453491e-10] [-4.55453491e-10 -4.55453491e-10 -1.71854019e-09] [ 4.55453491e-10 4.55453491e-10 -1.71854019e-09] [-4.55453491e-10 4.55453491e-10 1.71854019e-09] [-4.55453491e-10 1.71854019e-09 4.55453491e-10] [ 4.55453491e-10 -1.71854019e-09 4.55453491e-10] [-4.55453491e-10 -1.71854019e-09 -4.55453491e-10] [ 1.71854019e-09 -4.55453491e-10 4.55453491e-10] [ 1.71854019e-09 4.55453491e-10 -4.55453491e-10] [-1.71854019e-09 4.55453491e-10 4.55453491e-10] [-4.55453491e-10 -4.55453491e-10 -1.71854019e-09] [-4.55453491e-10 4.55453491e-10 1.71854019e-09] [ 1.71854019e-09 -4.55453491e-10 4.55453491e-10] [ 1.71854019e-09 4.55453491e-10 -4.55453491e-10] [-4.55453491e-10 -1.71854019e-09 -4.55453491e-10] [-4.55453491e-10 1.71854019e-09 4.55453491e-10] [ 4.55453491e-10 4.55453491e-10 1.71854019e-09] [ 4.55453491e-10 -4.55453491e-10 -1.71854019e-09] [ 4.55453491e-10 -1.71854019e-09 -4.55453491e-10] [ 4.55453491e-10 1.71854019e-09 4.55453491e-10] [-1.71854019e-09 4.55453491e-10 -4.55453491e-10] [-1.71854019e-09 -4.55453491e-10 4.55453491e-10] [-4.55453491e-10 -4.55453491e-10 1.71854019e-09] [-4.55453491e-10 4.55453491e-10 -1.71854019e-09] [ 1.71854019e-09 -4.55453491e-10 -4.55453491e-10] [ 1.71854019e-09 4.55453491e-10 4.55453491e-10] [-4.55453491e-10 1.71854019e-09 -4.55453491e-10] [-4.55453491e-10 -1.71854019e-09 4.55453491e-10] [ 4.55453491e-10 4.55453491e-10 -1.71854019e-09] [ 4.55453491e-10 -4.55453491e-10 1.71854019e-09] [ 4.55453491e-10 1.71854019e-09 -4.55453491e-10] [ 4.55453491e-10 -1.71854019e-09 4.55453491e-10] [-1.71854019e-09 -4.55453491e-10 -4.55453491e-10] [-1.71854019e-09 4.55453491e-10 4.55453491e-10] [ 4.55453491e-10 -4.55453491e-10 1.71854019e-09] [-1.71854019e-09 -4.55453491e-10 -4.55453491e-10] [ 4.55453491e-10 1.71854019e-09 -4.55453491e-10] [-4.55453491e-10 4.55453491e-10 -1.71854019e-09] [-4.55453491e-10 -1.71854019e-09 4.55453491e-10] [ 1.71854019e-09 4.55453491e-10 4.55453491e-10] [-4.55453491e-10 -4.55453491e-10 1.71854019e-09] [ 1.71854019e-09 -4.55453491e-10 -4.55453491e-10] [-4.55453491e-10 1.71854019e-09 -4.55453491e-10] [ 4.55453491e-10 4.55453491e-10 -1.71854019e-09] [ 4.55453491e-10 -1.71854019e-09 4.55453491e-10] [-1.71854019e-09 4.55453491e-10 4.55453491e-10]] stress = [2.08588144e-12 2.08588144e-12 2.08588144e-12 4.93815993e-28 4.89026500e-33 6.89098093e-49] energy per atom = -4.2192505541125325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0