element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 14:21:42 -210.055926 0.3705 BFGS: 1 14:21:43 -210.092365 0.1951 BFGS: 2 14:21:43 -210.112780 0.1419 BFGS: 3 14:21:43 -210.117182 0.1366 BFGS: 4 14:21:43 -210.119762 0.1314 BFGS: 5 14:21:43 -210.121441 0.1271 BFGS: 6 14:21:43 -210.124955 0.1163 BFGS: 7 14:21:43 -210.130906 0.1210 BFGS: 8 14:21:43 -210.140584 0.1479 BFGS: 9 14:21:43 -210.149387 0.1149 BFGS: 10 14:21:43 -210.153912 0.0369 BFGS: 11 14:21:43 -210.154421 0.0062 BFGS: 12 14:21:43 -210.154457 0.0009 BFGS: 13 14:21:43 -210.154458 0.0002 BFGS: 14 14:21:43 -210.154458 0.0000 BFGS: 15 14:21:43 -210.154458 0.0000 BFGS: 16 14:21:43 -210.154458 0.0000 BFGS: 17 14:21:43 -210.154458 0.0000 Minimization converged after 17 steps. Maximum force component: 7.225088670866541e-09 eV/Angstrom Maximum stress component: 1.136342955812977e-11 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'] basis = [[2.50000000e-01 1.27041429e-35 5.00000000e-01] [7.50000000e-01 1.77267111e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.36356147e-36] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [3.51864642e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83763009e-01 6.83763009e-01 6.83763009e-01] [3.16236991e-01 3.16236991e-01 6.83763009e-01] [3.16236991e-01 6.83763009e-01 3.16236991e-01] [6.83763009e-01 3.16236991e-01 3.16236991e-01] [1.83763009e-01 1.83763009e-01 8.16236991e-01] [8.16236991e-01 8.16236991e-01 8.16236991e-01] [1.83763009e-01 8.16236991e-01 1.83763009e-01] [8.16236991e-01 1.83763009e-01 1.83763009e-01] [3.16236991e-01 3.16236991e-01 3.16236991e-01] [6.83763009e-01 6.83763009e-01 3.16236991e-01] [6.83763009e-01 3.16236991e-01 6.83763009e-01] [3.16236991e-01 6.83763009e-01 6.83763009e-01] [8.16236991e-01 8.16236991e-01 1.83763009e-01] [1.83763009e-01 1.83763009e-01 1.83763009e-01] [8.16236991e-01 1.83763009e-01 8.16236991e-01] [1.83763009e-01 8.16236991e-01 8.16236991e-01] [0.00000000e+00 3.06722320e-01 1.17771272e-01] [6.13995249e-38 6.93277680e-01 1.17771272e-01] [0.00000000e+00 3.06722320e-01 8.82228728e-01] [0.00000000e+00 6.93277680e-01 8.82228728e-01] [1.17771272e-01 0.00000000e+00 3.06722320e-01] [1.17771272e-01 0.00000000e+00 6.93277680e-01] [8.82228728e-01 0.00000000e+00 3.06722320e-01] [8.82228728e-01 0.00000000e+00 6.93277680e-01] [3.06722320e-01 1.17771272e-01 0.00000000e+00] [6.93277680e-01 1.17771272e-01 0.00000000e+00] [3.06722320e-01 8.82228728e-01 5.31801332e-36] [6.93277680e-01 8.82228728e-01 0.00000000e+00] [8.06722320e-01 5.00000000e-01 3.82228728e-01] [1.93277680e-01 5.00000000e-01 3.82228728e-01] [8.06722320e-01 5.00000000e-01 6.17771272e-01] [1.93277680e-01 5.00000000e-01 6.17771272e-01] [5.00000000e-01 6.17771272e-01 1.93277680e-01] [5.00000000e-01 6.17771272e-01 8.06722320e-01] [5.00000000e-01 3.82228728e-01 1.93277680e-01] [5.00000000e-01 3.82228728e-01 8.06722320e-01] [6.17771272e-01 8.06722320e-01 5.00000000e-01] [6.17771272e-01 1.93277680e-01 5.00000000e-01] [3.82228728e-01 8.06722320e-01 5.00000000e-01] [3.82228728e-01 1.93277680e-01 5.00000000e-01]] cellpar = Cell([[10.185529151518388, -7.875189770611795e-32, -3.513959880252905e-32], [-2.8399780201218037e-32, 10.185529151518388, -5.3563786903072367e-20], [-1.0650473367957882e-32, -5.3563786903085475e-20, 10.185529151518388]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.25546340e-31 -8.80299530e-52 1.67395120e-31] [ 2.33369545e-64 -8.36975599e-32 4.40149765e-52] [ 3.34790239e-31 1.67395120e-31 -8.80299530e-52] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.41775383e-64 1.67395120e-31 1.67395120e-31] [-4.60596736e-09 -4.60596736e-09 -4.60596736e-09] [ 4.60596736e-09 4.60596736e-09 -4.60596736e-09] [ 4.60596736e-09 -4.60596736e-09 4.60596736e-09] [-4.60596736e-09 4.60596736e-09 4.60596736e-09] [-4.60596736e-09 -4.60596736e-09 4.60596736e-09] [ 4.60596736e-09 4.60596736e-09 4.60596736e-09] [-4.60596736e-09 4.60596736e-09 -4.60596736e-09] [ 4.60596736e-09 -4.60596736e-09 -4.60596736e-09] [ 4.60596736e-09 4.60596736e-09 4.60596736e-09] [-4.60596736e-09 -4.60596736e-09 4.60596736e-09] [-4.60596736e-09 4.60596736e-09 -4.60596736e-09] [ 4.60596736e-09 -4.60596736e-09 -4.60596736e-09] [ 4.60596736e-09 4.60596736e-09 -4.60596736e-09] [-4.60596736e-09 -4.60596736e-09 -4.60596736e-09] [ 4.60596736e-09 -4.60596736e-09 4.60596736e-09] [-4.60596736e-09 4.60596736e-09 4.60596736e-09] [ 1.25546340e-31 -2.67982470e-10 7.22508867e-09] [-3.34790239e-31 2.67982470e-10 7.22508867e-09] [ 1.67395120e-31 -2.67982470e-10 -7.22508867e-09] [ 8.36975599e-32 2.67982470e-10 -7.22508867e-09] [ 7.22508867e-09 1.40926953e-30 -2.67982470e-10] [ 7.22508867e-09 -1.61851343e-30 2.67982470e-10] [-7.22508867e-09 1.40926953e-30 -2.67982470e-10] [-7.22508867e-09 -1.11632807e-30 2.67982470e-10] [-2.67982470e-10 7.22508867e-09 -3.79535370e-29] [ 2.67982470e-10 7.22508867e-09 -3.81209322e-29] [-2.67982470e-10 -7.22508867e-09 3.81209322e-29] [ 2.67982470e-10 -7.22508867e-09 3.82464785e-29] [-2.67982470e-10 3.79953858e-29 -7.22508867e-09] [ 2.67982470e-10 3.79953858e-29 -7.22508867e-09] [-2.67982470e-10 -3.83301761e-29 7.22508867e-09] [ 2.67982470e-10 -3.76605956e-29 7.22508867e-09] [ 1.67395120e-31 7.22508867e-09 2.67982470e-10] [-3.34790239e-31 7.22508867e-09 -2.67982470e-10] [ 1.98651231e-41 -7.22508867e-09 2.67982470e-10] [-1.67395120e-31 -7.22508867e-09 -2.67982470e-10] [ 7.22508867e-09 -2.67982470e-10 1.24187441e-30] [ 7.22508867e-09 2.67982470e-10 -1.07447929e-30] [-7.22508867e-09 -2.67982470e-10 1.57666465e-30] [-7.22508867e-09 2.67982470e-10 -1.40926953e-30]] stress = [1.13634296e-11 1.13634296e-11 1.13634296e-11 1.84220454e-27 1.58413432e-34 7.77787564e-51] energy per atom = -4.568575168732875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0