element(s):
['Fe', 'Si']
AFLOW prototype label:
A5B3_hP16_193_dg_g
Parameter names:
['a', 'c/a', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.9378', '0.68768197', '0.76519901', '0.39902109']
model name:
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'Si']
representative atom coordinates = [[0.33333333 0.66666667 0. ]
[0.23480099 0. 0.25 ]
[0.60097891 0. 0.25 ]]
spacegroup = 193
cell = [[6.9378, 0, 0], [-3.4689, 6.0083110463757, 0], [0, 0, 4.771]]
=========================================
Step Time Energy fmax
BFGS: 0 18:13:03 -72.305908 0.5605
BFGS: 1 18:13:04 -72.316764 0.5379
BFGS: 2 18:13:04 -72.372486 0.4023
BFGS: 3 18:13:05 -72.409069 0.2747
BFGS: 4 18:13:05 -72.428413 0.1554
BFGS: 5 18:13:05 -72.433337 0.0946
BFGS: 6 18:13:06 -72.434441 0.0872
BFGS: 7 18:13:06 -72.437528 0.0561
BFGS: 8 18:13:06 -72.438597 0.0477
BFGS: 9 18:13:06 -72.439156 0.0557
BFGS: 10 18:13:06 -72.439538 0.0595
BFGS: 11 18:13:06 -72.439965 0.0556
BFGS: 12 18:13:06 -72.440238 0.0451
BFGS: 13 18:13:07 -72.440430 0.0339
BFGS: 14 18:13:07 -72.440666 0.0334
BFGS: 15 18:13:07 -72.441132 0.0394
BFGS: 16 18:13:08 -72.441888 0.0388
BFGS: 17 18:13:08 -72.442646 0.0250
BFGS: 18 18:13:08 -72.442969 0.0100
BFGS: 19 18:13:08 -72.443018 0.0021
BFGS: 20 18:13:09 -72.443020 0.0001
BFGS: 21 18:13:09 -72.443021 0.0000
BFGS: 22 18:13:09 -72.443021 0.0000
BFGS: 23 18:13:09 -72.443021 0.0000
BFGS: 24 18:13:09 -72.443021 0.0000
Minimization converged after 24 steps.
Maximum force component: 3.3178131758498734e-09 eV/Angstrom
Maximum stress component: 6.398233468946141e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00]
[6.66666663e-01 3.33333337e-01 5.00000000e-01]
[6.66666663e-01 3.33333337e-01 0.00000000e+00]
[3.33333330e-01 6.66666670e-01 5.00000000e-01]
[2.34669461e-01 3.33333326e-09 2.50000000e-01]
[9.99999997e-01 2.34669468e-01 2.50000000e-01]
[7.65330532e-01 7.65330539e-01 2.50000000e-01]
[7.65330532e-01 3.33333326e-09 7.50000000e-01]
[9.99999997e-01 7.65330539e-01 7.50000000e-01]
[2.34669461e-01 2.34669468e-01 7.50000000e-01]
[5.99812215e-01 3.33333326e-09 2.50000000e-01]
[9.99999997e-01 5.99812222e-01 2.50000000e-01]
[4.00187778e-01 4.00187785e-01 2.50000000e-01]
[4.00187778e-01 3.33333326e-09 7.50000000e-01]
[9.99999997e-01 4.00187785e-01 7.50000000e-01]
[5.99812215e-01 5.99812222e-01 7.50000000e-01]]
cellpar = Cell([[6.9890026922585635, -1.7048924640137556e-17, 4.736610083315915e-38], [-3.4945013461292818, 6.052653878613754, 1.9306106613386616e-37], [7.135819224988554e-38, 6.311768495246016e-38, 4.8626322739096945]])
forces = [[ 8.25566880e-32 -4.35194194e-32 -3.99577135e-32]
[-4.30730546e-32 4.97364794e-32 -4.99471419e-32]
[-8.97355304e-32 5.59535393e-32 7.99154270e-32]
[ 1.17274350e-69 1.03731404e-69 7.99154270e-32]
[ 8.27815020e-10 -2.01891858e-27 -1.49841426e-32]
[-4.13907510e-10 7.16908837e-10 2.28671897e-47]
[-4.13907510e-10 -7.16908837e-10 -2.24762139e-32]
[-8.27815020e-10 2.01871964e-27 -5.61029541e-48]
[ 4.13907510e-10 -7.16908837e-10 -1.62328211e-32]
[ 4.13907510e-10 7.16908837e-10 9.98942838e-33]
[ 3.31781318e-09 -8.09311470e-27 5.99365703e-32]
[-1.65890659e-09 2.87331050e-09 3.99577135e-32]
[-1.65890659e-09 -2.87331050e-09 -1.19873141e-31]
[-3.31781318e-09 8.09389805e-27 -1.99788568e-32]
[ 1.65890659e-09 -2.87331050e-09 3.99577135e-32]
[ 1.65890659e-09 2.87331050e-09 1.99788568e-31]]
stress = [ 6.39823347e-10 6.39823347e-10 3.96245752e-10 3.90876867e-33
-5.34054302e-48 -1.58231034e-25]
energy per atom = -4.527688782943914
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0