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