element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:59:47 -65.228415 3.710707 BFGS: 1 16:59:47 -65.888816 3.784149 BFGS: 2 16:59:47 -66.433880 3.566729 BFGS: 3 16:59:47 -66.806219 3.107449 BFGS: 4 16:59:48 -67.055206 2.636910 BFGS: 5 16:59:48 -67.246701 2.246450 BFGS: 6 16:59:48 -67.403357 1.919210 BFGS: 7 16:59:48 -67.533413 1.629048 BFGS: 8 16:59:48 -67.643973 1.362063 BFGS: 9 16:59:48 -67.740738 1.113000 BFGS: 10 16:59:48 -67.827237 0.880160 BFGS: 11 16:59:48 -67.905226 0.796799 BFGS: 12 16:59:48 -67.975323 0.760857 BFGS: 13 16:59:48 -68.037492 0.708681 BFGS: 14 16:59:48 -68.091336 0.641813 BFGS: 15 16:59:49 -68.136257 0.560972 BFGS: 16 16:59:49 -68.171522 0.465565 BFGS: 17 16:59:49 -68.196235 0.351929 BFGS: 18 16:59:49 -68.208244 0.358398 BFGS: 19 16:59:49 -68.213197 0.337423 BFGS: 20 16:59:49 -68.223850 0.220144 BFGS: 21 16:59:49 -68.231039 0.153294 BFGS: 22 16:59:49 -68.236064 0.126339 BFGS: 23 16:59:49 -68.239396 0.073429 BFGS: 24 16:59:49 -68.241824 0.094392 BFGS: 25 16:59:49 -68.242806 0.098270 BFGS: 26 16:59:49 -68.243218 0.091643 BFGS: 27 16:59:49 -68.243648 0.084139 BFGS: 28 16:59:50 -68.244485 0.082485 BFGS: 29 16:59:50 -68.245859 0.067473 BFGS: 30 16:59:50 -68.247386 0.046231 BFGS: 31 16:59:50 -68.248176 0.028073 BFGS: 32 16:59:50 -68.248351 0.010433 BFGS: 33 16:59:50 -68.248373 0.003647 BFGS: 34 16:59:50 -68.248375 0.001166 BFGS: 35 16:59:50 -68.248375 0.000213 BFGS: 36 16:59:50 -68.248375 0.000035 BFGS: 37 16:59:50 -68.248375 0.000007 BFGS: 38 16:59:50 -68.248375 0.000001 BFGS: 39 16:59:50 -68.248375 0.000000 BFGS: 40 16:59:50 -68.248375 0.000000 Minimization converged after 40 steps. Maximum force component: 4.600762369168231e-09 eV/Angstrom Maximum stress component: 6.065781033694311e-10 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'] basis = [[0.00000000e+00 2.83407493e-01 0.00000000e+00] [0.00000000e+00 7.16592507e-01 0.00000000e+00] [0.00000000e+00 7.83407493e-01 5.00000000e-01] [7.93198012e-54 2.16592507e-01 5.00000000e-01] [5.00000000e-01 2.83407493e-01 5.00000000e-01] [5.00000000e-01 7.16592507e-01 5.00000000e-01] [5.00000000e-01 7.83407493e-01 7.93765192e-34] [5.00000000e-01 2.16592507e-01 1.88991712e-34] [2.23743579e-01 1.00000000e+00 0.00000000e+00] [7.76256421e-01 1.00000000e+00 0.00000000e+00] [2.23743579e-01 5.00000000e-01 5.00000000e-01] [7.76256421e-01 5.00000000e-01 5.00000000e-01] [7.23743579e-01 1.00000000e+00 5.00000000e-01] [2.76256421e-01 1.00000000e+00 5.00000000e-01] [7.23743579e-01 5.00000000e-01 3.02386740e-34] [2.76256421e-01 5.00000000e-01 3.02386740e-34]] cellpar = Cell([[5.5546312367361965, 2.1401339610375892e-54, -7.852007206509447e-38], [-6.195681837379475e-56, 9.743412081384555, 1.859982732055389e-18], [-3.4147703808725097e-39, 9.697463589592716e-19, 5.095276188847532]]) forces = [[ 1.24762044e-65 -1.96202458e-09 -3.74543518e-28] [-1.71165290e-32 1.96202458e-09 3.74543518e-28] [ 1.24762044e-65 -1.96202458e-09 -3.74543518e-28] [-1.71165290e-32 1.96202458e-09 3.74543518e-28] [ 1.24762044e-65 -1.96202458e-09 -3.74543518e-28] [-2.13956613e-32 1.96202458e-09 3.74543518e-28] [ 8.55826450e-33 -1.96202458e-09 -3.74543518e-28] [-1.71165290e-32 1.96202458e-09 3.74543518e-28] [ 4.60076237e-09 5.97652336e-51 3.14020640e-32] [-4.60076237e-09 -2.98826168e-51 -1.57010320e-32] [ 4.60076237e-09 5.97652336e-51 3.14020640e-32] [-4.60076237e-09 -1.77261953e-63 6.50362153e-47] [ 4.60076237e-09 1.77261953e-63 -6.50362153e-47] [-4.60076237e-09 -1.77261953e-63 6.50362153e-47] [ 4.60076237e-09 1.77261953e-63 -6.50362153e-47] [-4.60076237e-09 -1.77261953e-63 6.50362153e-47]] stress = [ 1.26477803e-011 -6.06578103e-010 -2.13985814e-010 4.41442360e-105 1.29147568e-049 1.19483953e-065] energy per atom = -4.265523454406349 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0