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_DuLenoskyHennig_2011_Si__SM_662785656123_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 16:38:52 -209.494385 0.281528 BFGS: 1 16:38:52 -209.506619 0.273677 BFGS: 2 16:38:52 -209.540540 0.226027 BFGS: 3 16:38:53 -209.543792 0.219437 BFGS: 4 16:38:53 -209.567911 0.175946 BFGS: 5 16:38:53 -209.589352 0.138157 BFGS: 6 16:38:53 -209.609527 0.119117 BFGS: 7 16:38:53 -209.627733 0.108051 BFGS: 8 16:38:53 -209.642698 0.089096 BFGS: 9 16:38:53 -209.653031 0.065200 BFGS: 10 16:38:53 -209.656986 0.042826 BFGS: 11 16:38:53 -209.657935 0.027457 BFGS: 12 16:38:53 -209.658486 0.006610 BFGS: 13 16:38:53 -209.658523 0.005744 BFGS: 14 16:38:53 -209.658536 0.003169 BFGS: 15 16:38:53 -209.658540 0.001042 BFGS: 16 16:38:53 -209.658541 0.000368 BFGS: 17 16:38:53 -209.658542 0.000091 BFGS: 18 16:38:53 -209.658542 0.000021 BFGS: 19 16:38:53 -209.658542 0.000003 BFGS: 20 16:38:53 -209.658542 0.000001 BFGS: 21 16:38:53 -209.658542 0.000000 BFGS: 22 16:38:53 -209.658542 0.000000 Minimization converged after 22 steps. Maximum force component: 8.960940580507135e-10 eV/Angstrom Maximum stress component: 3.901234621440535e-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 3.79635254e-35 5.00000000e-01] [7.50000000e-01 1.89817627e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.89817627e-35] [5.00000000e-01 7.50000000e-01 7.59270508e-35] [3.99446143e-37 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83720799e-01 6.83720799e-01 6.83720799e-01] [3.16279201e-01 3.16279201e-01 6.83720799e-01] [3.16279201e-01 6.83720799e-01 3.16279201e-01] [6.83720799e-01 3.16279201e-01 3.16279201e-01] [1.83720799e-01 1.83720799e-01 8.16279201e-01] [8.16279201e-01 8.16279201e-01 8.16279201e-01] [1.83720799e-01 8.16279201e-01 1.83720799e-01] [8.16279201e-01 1.83720799e-01 1.83720799e-01] [3.16279201e-01 3.16279201e-01 3.16279201e-01] [6.83720799e-01 6.83720799e-01 3.16279201e-01] [6.83720799e-01 3.16279201e-01 6.83720799e-01] [3.16279201e-01 6.83720799e-01 6.83720799e-01] [8.16279201e-01 8.16279201e-01 1.83720799e-01] [1.83720799e-01 1.83720799e-01 1.83720799e-01] [8.16279201e-01 1.83720799e-01 8.16279201e-01] [1.83720799e-01 8.16279201e-01 8.16279201e-01] [1.01238105e-36 3.07418091e-01 1.17574713e-01] [1.01709024e-36 6.92581909e-01 1.17574713e-01] [0.00000000e+00 3.07418091e-01 8.82425287e-01] [0.00000000e+00 6.92581909e-01 8.82425287e-01] [1.17574713e-01 2.27781152e-34 3.07418091e-01] [1.17574713e-01 0.00000000e+00 6.92581909e-01] [8.82425287e-01 1.32872339e-34 3.07418091e-01] [8.82425287e-01 0.00000000e+00 6.92581909e-01] [3.07418091e-01 1.17574713e-01 9.49088135e-35] [6.92581909e-01 1.17574713e-01 7.59270508e-35] [3.07418091e-01 8.82425287e-01 7.59270508e-35] [6.92581909e-01 8.82425287e-01 0.00000000e+00] [8.07418091e-01 5.00000000e-01 3.82425287e-01] [1.92581909e-01 5.00000000e-01 3.82425287e-01] [8.07418091e-01 5.00000000e-01 6.17574713e-01] [1.92581909e-01 5.00000000e-01 6.17574713e-01] [5.00000000e-01 6.17574713e-01 1.92581909e-01] [5.00000000e-01 6.17574713e-01 8.07418091e-01] [5.00000000e-01 3.82425287e-01 1.92581909e-01] [5.00000000e-01 3.82425287e-01 8.07418091e-01] [6.17574713e-01 8.07418091e-01 5.00000000e-01] [6.17574713e-01 1.92581909e-01 5.00000000e-01] [3.82425287e-01 8.07418091e-01 5.00000000e-01] [3.82425287e-01 1.92581909e-01 5.00000000e-01]] cellpar = Cell([[10.146212310021186, 4.8910212749691613e-32, 1.0369579456943408e-31], [4.841962552010924e-32, 10.146212310021186, -4.990720343450875e-18], [-1.0663691030205443e-31, -4.990720343450715e-18, 10.146212310021186]]) forces = [[ 4.78388958e-64 -8.33744815e-32 -8.33744815e-32] [ 7.95757284e-64 1.66748963e-31 -8.20205035e-50] [-8.33744815e-32 4.10102517e-50 -8.33744815e-32] [-1.75253520e-63 -8.20205035e-50 1.66748963e-31] [-8.33744815e-32 -1.25061722e-31 6.15153776e-50] [ 1.66748963e-31 4.16872408e-32 -2.05051259e-50] [ 8.96094058e-10 8.96094058e-10 8.96094058e-10] [-8.96094058e-10 -8.96094058e-10 8.96094058e-10] [-8.96094058e-10 8.96094058e-10 -8.96094058e-10] [ 8.96094058e-10 -8.96094058e-10 -8.96094058e-10] [ 8.96094058e-10 8.96094058e-10 -8.96094058e-10] [-8.96094058e-10 -8.96094058e-10 -8.96094058e-10] [ 8.96094058e-10 -8.96094058e-10 8.96094058e-10] [-8.96094058e-10 8.96094058e-10 8.96094058e-10] [-8.96094058e-10 -8.96094058e-10 -8.96094058e-10] [ 8.96094058e-10 8.96094058e-10 -8.96094058e-10] [ 8.96094058e-10 -8.96094058e-10 8.96094058e-10] [-8.96094058e-10 8.96094058e-10 8.96094058e-10] [-8.96094058e-10 -8.96094058e-10 8.96094058e-10] [ 8.96094058e-10 8.96094058e-10 8.96094058e-10] [-8.96094058e-10 8.96094058e-10 -8.96094058e-10] [ 8.96094058e-10 -8.96094058e-10 -8.96094058e-10] [-8.33744815e-32 3.11374546e-10 -5.01395730e-11] [-8.33744815e-32 -3.11374546e-10 -5.01395730e-11] [-2.50123445e-31 3.11374546e-10 5.01395730e-11] [ 8.33744815e-32 -3.11374546e-10 5.01395730e-11] [-5.01395730e-11 -1.53325705e-28 3.11374546e-10] [-5.01395730e-11 1.52992207e-28 -3.11374546e-10] [ 5.01395730e-11 -1.52992207e-28 3.11374546e-10] [ 5.01395730e-11 1.53158956e-28 -3.11374546e-10] [ 3.11374546e-10 -5.01395730e-11 2.45792858e-29] [-3.11374546e-10 -5.01395730e-11 2.45792858e-29] [ 3.11374546e-10 5.01395730e-11 -2.45792858e-29] [-3.11374546e-10 5.01395730e-11 -2.46626603e-29] [ 3.11374546e-10 -2.44959113e-29 5.01395730e-11] [-3.11374546e-10 -2.46626603e-29 5.01395730e-11] [ 3.11374546e-10 2.48294092e-29 -5.01395730e-11] [-3.11374546e-10 2.48294092e-29 -5.01395730e-11] [ 8.33744815e-32 -5.01395730e-11 -3.11374546e-10] [ 1.66748963e-31 -5.01395730e-11 3.11374546e-10] [ 3.51182863e-42 5.01395730e-11 -3.11374546e-10] [ 8.33744815e-32 5.01395730e-11 3.11374546e-10] [-5.01395730e-11 3.11374546e-10 -1.53075581e-28] [-5.01395730e-11 -3.11374546e-10 1.53242330e-28] [ 5.01395730e-11 3.11374546e-10 -1.52992207e-28] [ 5.01395730e-11 -3.11374546e-10 1.53158956e-28]] stress = [ 3.90123462e-11 3.90123462e-11 3.90123462e-11 -2.69015265e-28 3.99108809e-35 -1.32628160e-52] energy per atom = -4.557794381281271 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0