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 17:00:40      -72.305908         0.560522
BFGS:    1 17:00:40      -72.316764         0.537880
BFGS:    2 17:00:41      -72.372486         0.402260
BFGS:    3 17:00:41      -72.409069         0.274738
BFGS:    4 17:00:42      -72.428413         0.155353
BFGS:    5 17:00:42      -72.433337         0.094554
BFGS:    6 17:00:43      -72.434441         0.087156
BFGS:    7 17:00:43      -72.437528         0.056147
BFGS:    8 17:00:44      -72.438597         0.047707
BFGS:    9 17:00:44      -72.439156         0.055734
BFGS:   10 17:00:45      -72.439538         0.059478
BFGS:   11 17:00:46      -72.439965         0.055643
BFGS:   12 17:00:47      -72.440238         0.045088
BFGS:   13 17:00:47      -72.440430         0.033888
BFGS:   14 17:00:47      -72.440666         0.033363
BFGS:   15 17:00:47      -72.441132         0.039434
BFGS:   16 17:00:48      -72.441888         0.038821
BFGS:   17 17:00:48      -72.442646         0.024969
BFGS:   18 17:00:48      -72.442969         0.009951
BFGS:   19 17:00:49      -72.443018         0.002126
BFGS:   20 17:00:49      -72.443020         0.000143
BFGS:   21 17:00:49      -72.443021         0.000014
BFGS:   22 17:00:49      -72.443021         0.000001
BFGS:   23 17:00:49      -72.443021         0.000000
BFGS:   24 17:00:50      -72.443021         0.000000
Minimization converged after 24 steps.
Maximum force component: 3.3178143817851085e-09 eV/Angstrom
Maximum stress component: 6.398237458046486e-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 5.97542962e-37]
 [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([[6.989002692258566, -1.958747549836655e-17, -3.440310925686812e-38], [-3.494501346129283, 6.052653878613754, 4.838284824587096e-37], [-4.10658279681483e-37, -6.0396928450586425e-37, 4.862632273909694]])
forces =  [[-2.29722958e-31  9.94729587e-32  3.99577135e-32]
 [ 1.75881640e-31 -1.55426498e-31 -1.99788568e-32]
 [ 4.16372861e-31 -1.74077678e-31  3.99577135e-32]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 8.27811579e-10 -2.32008590e-27 -3.99577135e-32]
 [-4.13905789e-10  7.16905857e-10 -1.49841426e-32]
 [-4.13905789e-10 -7.16905857e-10 -1.99788568e-32]
 [-8.27811579e-10  2.32013564e-27  1.99788568e-32]
 [ 4.13905789e-10 -7.16905857e-10  1.99788568e-32]
 [ 4.13905789e-10  7.16905857e-10  3.99577135e-32]
 [ 3.31781438e-09 -9.29825400e-27 -3.99577135e-32]
 [-1.65890719e-09  2.87331154e-09 -7.99154270e-32]
 [-1.65890719e-09 -2.87331154e-09 -3.99577135e-32]
 [-3.31781438e-09  9.29865189e-27  2.99682851e-32]
 [ 1.65890719e-09 -2.87331154e-09  7.99154270e-32]
 [ 1.65890719e-09  2.87331154e-09  3.99577135e-32]]
stress =  [ 6.39823746e-10  6.39823746e-10  3.96245703e-10 -7.25914181e-33
  4.44744891e-47  3.87646502e-25]
energy per atom =  -4.527688782943912
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0