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 16:53:22      -72.305908         0.560522
BFGS:    1 16:53:23      -72.316764         0.537880
BFGS:    2 16:53:23      -72.372486         0.402260
BFGS:    3 16:53:23      -72.409069         0.274738
BFGS:    4 16:53:24      -72.428413         0.155353
BFGS:    5 16:53:24      -72.433337         0.094554
BFGS:    6 16:53:25      -72.434441         0.087156
BFGS:    7 16:53:26      -72.437528         0.056147
BFGS:    8 16:53:26      -72.438597         0.047707
BFGS:    9 16:53:27      -72.439156         0.055734
BFGS:   10 16:53:28      -72.439538         0.059478
BFGS:   11 16:53:28      -72.439965         0.055643
BFGS:   12 16:53:29      -72.440238         0.045088
BFGS:   13 16:53:30      -72.440430         0.033888
BFGS:   14 16:53:30      -72.440666         0.033363
BFGS:   15 16:53:31      -72.441132         0.039434
BFGS:   16 16:53:32      -72.441888         0.038821
BFGS:   17 16:53:33      -72.442646         0.024969
BFGS:   18 16:53:34      -72.442969         0.009951
BFGS:   19 16:53:34      -72.443018         0.002126
BFGS:   20 16:53:35      -72.443020         0.000143
BFGS:   21 16:53:36      -72.443021         0.000014
BFGS:   22 16:53:37      -72.443021         0.000001
BFGS:   23 16:53:38      -72.443021         0.000000
BFGS:   24 16:53:39      -72.443021         0.000000
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