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:
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002
==== 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 17:35:55 -209.494385 0.281528
BFGS: 1 17:35:55 -209.506619 0.273677
BFGS: 2 17:35:55 -209.540540 0.226027
BFGS: 3 17:35:55 -209.543792 0.219437
BFGS: 4 17:35:55 -209.567911 0.175946
BFGS: 5 17:35:55 -209.589352 0.138157
BFGS: 6 17:35:56 -209.609527 0.119117
BFGS: 7 17:35:56 -209.627733 0.108051
BFGS: 8 17:35:56 -209.642698 0.089096
BFGS: 9 17:35:56 -209.653031 0.065200
BFGS: 10 17:35:56 -209.656986 0.042826
BFGS: 11 17:35:56 -209.657935 0.027457
BFGS: 12 17:35:56 -209.658486 0.006610
BFGS: 13 17:35:56 -209.658523 0.005744
BFGS: 14 17:35:56 -209.658536 0.003169
BFGS: 15 17:35:56 -209.658540 0.001042
BFGS: 16 17:35:57 -209.658541 0.000368
BFGS: 17 17:35:57 -209.658542 0.000091
BFGS: 18 17:35:57 -209.658542 0.000021
BFGS: 19 17:35:57 -209.658542 0.000003
BFGS: 20 17:35:57 -209.658542 0.000001
BFGS: 21 17:35:57 -209.658542 0.000000
BFGS: 22 17:35:57 -209.658542 0.000000
Minimization converged after 22 steps.
Maximum force component: 8.960740123361316e-10 eV/Angstrom
Maximum stress component: 3.9012606203143986e-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 1.51854102e-34 5.00000000e-01]
[7.50000000e-01 1.51854102e-34 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 6.64361695e-35]
[5.00000000e-01 7.50000000e-01 0.00000000e+00]
[1.22251412e-35 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]
[1.03073658e-36 3.07418091e-01 1.17574713e-01]
[0.00000000e+00 6.92581909e-01 1.17574713e-01]
[0.00000000e+00 3.07418091e-01 8.82425287e-01]
[1.19624455e-36 6.92581909e-01 8.82425287e-01]
[1.17574713e-01 1.89817627e-35 3.07418091e-01]
[1.17574713e-01 0.00000000e+00 6.92581909e-01]
[8.82425287e-01 0.00000000e+00 3.07418091e-01]
[8.82425287e-01 0.00000000e+00 6.92581909e-01]
[3.07418091e-01 1.17574713e-01 0.00000000e+00]
[6.92581909e-01 1.17574713e-01 0.00000000e+00]
[3.07418091e-01 8.82425287e-01 0.00000000e+00]
[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([[10.146212310021188, -9.788579701867197e-32, 2.9068258465466964e-32], [-2.819338858244069e-32, 10.146212310021188, -1.916462436022317e-18], [-1.311382189441757e-32, -1.9164624360222797e-18, 10.146212310021188]])
forces = [[ 5.00246889e-31 5.99254086e-32 -1.13189820e-50]
[-1.66748963e-31 -5.99254086e-32 1.13189820e-50]
[ 4.17885782e-64 -1.66748963e-31 3.51736094e-32]
[-6.47875591e-64 2.50123445e-31 -3.64763357e-32]
[ 5.73199561e-32 -4.72444466e-50 2.50123445e-31]
[-5.73199561e-32 3.14962978e-50 -1.66748963e-31]
[ 8.96074012e-10 8.96074012e-10 8.96074012e-10]
[-8.96074012e-10 -8.96074012e-10 8.96074012e-10]
[-8.96074012e-10 8.96074012e-10 -8.96074012e-10]
[ 8.96074012e-10 -8.96074012e-10 -8.96074012e-10]
[ 8.96074012e-10 8.96074012e-10 -8.96074012e-10]
[-8.96074012e-10 -8.96074012e-10 -8.96074012e-10]
[ 8.96074012e-10 -8.96074012e-10 8.96074012e-10]
[-8.96074012e-10 8.96074012e-10 8.96074012e-10]
[-8.96074012e-10 -8.96074012e-10 -8.96074012e-10]
[ 8.96074012e-10 8.96074012e-10 -8.96074012e-10]
[ 8.96074012e-10 -8.96074012e-10 8.96074012e-10]
[-8.96074012e-10 8.96074012e-10 8.96074012e-10]
[-8.96074012e-10 -8.96074012e-10 8.96074012e-10]
[ 8.96074012e-10 8.96074012e-10 8.96074012e-10]
[-8.96074012e-10 8.96074012e-10 -8.96074012e-10]
[ 8.96074012e-10 -8.96074012e-10 -8.96074012e-10]
[-8.33744815e-32 3.11373489e-10 -5.01436915e-11]
[-1.66748963e-31 -3.11373489e-10 -5.01436915e-11]
[ 1.66748963e-31 3.11373489e-10 5.01436915e-11]
[ 8.33744815e-32 -3.11373489e-10 5.01436915e-11]
[-5.01436915e-11 -5.88970064e-29 3.11373489e-10]
[-5.01436915e-11 5.88136319e-29 -3.11373489e-10]
[ 5.01436915e-11 -5.89803808e-29 3.11373489e-10]
[ 5.01436915e-11 5.88970064e-29 -3.11373489e-10]
[ 3.11373489e-10 -5.01436915e-11 9.30461811e-30]
[-3.11373489e-10 -5.01436915e-11 9.38799259e-30]
[ 3.11373489e-10 5.01436915e-11 -9.38799259e-30]
[-3.11373489e-10 5.01436915e-11 -9.34630535e-30]
[ 3.11373489e-10 -9.80486500e-30 5.01436915e-11]
[-3.11373489e-10 -9.47136708e-30 5.01436915e-11]
[ 3.11373489e-10 9.47136708e-30 -5.01436915e-11]
[-3.11373489e-10 9.80486500e-30 -5.01436915e-11]
[ 1.66748963e-31 -5.01436915e-11 -3.11373489e-10]
[-2.63110589e-43 -5.01436915e-11 3.11373489e-10]
[ 2.63110589e-43 5.01436915e-11 -3.11373489e-10]
[-1.66748963e-31 5.01436915e-11 3.11373489e-10]
[-5.01436915e-11 3.11373489e-10 -5.88136319e-29]
[-5.01436915e-11 -3.11373489e-10 5.91471298e-29]
[ 5.01436915e-11 3.11373489e-10 -5.91471298e-29]
[ 5.01436915e-11 -3.11373489e-10 5.88136319e-29]]
stress = [ 3.90126062e-11 3.90126062e-11 3.90126062e-11 2.17791209e-27
-3.19287047e-34 -2.19229329e-50]
energy per atom = -4.557794381281236
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0