element(s):
['Fe', 'Si']
AFLOW prototype label:
AB_cP8_198_a_a
Parameter names:
['a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.423', '0.13576725', '0.84174683']
Parameter values for parameter set 1:
['4.6544', '0.13501581', '0.84886867']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Si']
representative atom coordinates =  [[0.13576725 0.13576725 0.13576725]
 [0.84174683 0.84174683 0.84174683]]
spacegroup =  198
cell =  [[4.423, 0, 0], [0, 4.423, 0], [0, 0, 4.423]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:24:04     -106.120150       16.0241
BFGS:    1 15:24:04     -109.165121       10.4975
BFGS:    2 15:24:04     -111.538762        5.9903
BFGS:    3 15:24:04     -112.590383        2.9206
BFGS:    4 15:24:04     -112.928242        1.3391
BFGS:    5 15:24:04     -112.969469        0.9735
BFGS:    6 15:24:04     -112.984909        0.2353
BFGS:    7 15:24:04     -112.985733        0.0078
BFGS:    8 15:24:04     -112.985734        0.0002
BFGS:    9 15:24:04     -112.985734        0.0000
BFGS:   10 15:24:04     -112.985734        0.0000
BFGS:   11 15:24:04     -112.985734        0.0000
Minimization converged after 11 steps.
Maximum force component: 7.934509943402524e-10 eV/Angstrom
Maximum stress component: 4.342274169284805e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.15367631 0.15367631 0.15367631]
 [0.34632369 0.84632369 0.65367631]
 [0.84632369 0.65367631 0.34632369]
 [0.65367631 0.34632369 0.84632369]
 [0.84750125 0.84750125 0.84750125]
 [0.65249875 0.15249875 0.34750125]
 [0.15249875 0.34750125 0.65249875]
 [0.34750125 0.65249875 0.15249875]]
cellpar =  Cell([4.322386589739583, 4.322386589739583, 4.322386589739583])
forces =  [[-7.93450994e-10 -7.93450994e-10 -7.93450994e-10]
 [ 7.93450994e-10  7.93450994e-10 -7.93450994e-10]
 [ 7.93450994e-10 -7.93450994e-10  7.93450994e-10]
 [-7.93450994e-10  7.93450994e-10  7.93450994e-10]
 [ 7.62775974e-10  7.62775974e-10  7.62775974e-10]
 [-7.62775974e-10 -7.62775974e-10  7.62775974e-10]
 [-7.62775974e-10  7.62775974e-10 -7.62775974e-10]
 [ 7.62775974e-10 -7.62775974e-10 -7.62775974e-10]]
stress =  [4.34227417e-11 4.34227417e-11 4.34227417e-11 0.00000000e+00
 0.00000000e+00 0.00000000e+00]
energy per atom =  -14.123216765751106
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Si']
representative atom coordinates =  [[0.13501581 0.13501581 0.13501581]
 [0.84886867 0.84886867 0.84886867]]
spacegroup =  198
cell =  [[4.6544, 0, 0], [0, 4.6544, 0], [0, 0, 4.6544]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:24:05      -95.828473       11.3393
BFGS:    1 15:24:05      -98.858510       11.7931
BFGS:    2 15:24:05     -101.156322       11.6527
BFGS:    3 15:24:05     -103.248776       11.3224
BFGS:    4 15:24:05     -105.169899       10.7753
BFGS:    5 15:24:05     -106.922218       10.0468
BFGS:    6 15:24:05     -108.498993        9.1251
BFGS:    7 15:24:05     -109.883920        7.9918
BFGS:    8 15:24:05     -111.053557        6.6430
BFGS:    9 15:24:05     -111.977707        5.0450
BFGS:   10 15:24:05     -112.626175        3.1961
BFGS:   11 15:24:06     -112.953714        1.0043
BFGS:   12 15:24:06     -112.985257        0.1139
BFGS:   13 15:24:06     -112.985695        0.0553
BFGS:   14 15:24:06     -112.985712        0.0257
BFGS:   15 15:24:06     -112.985734        0.0042
BFGS:   16 15:24:06     -112.985734        0.0007
BFGS:   17 15:24:06     -112.985734        0.0000
BFGS:   18 15:24:06     -112.985734        0.0000
BFGS:   19 15:24:06     -112.985734        0.0000
Minimization converged after 19 steps.
Maximum force component: 1.8550348128842002e-09 eV/Angstrom
Maximum stress component: 2.930246353115773e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.15367631 0.15367631 0.15367631]
 [0.34632369 0.84632369 0.65367631]
 [0.84632369 0.65367631 0.34632369]
 [0.65367631 0.34632369 0.84632369]
 [0.84750125 0.84750125 0.84750125]
 [0.65249875 0.15249875 0.34750125]
 [0.15249875 0.34750125 0.65249875]
 [0.34750125 0.65249875 0.15249875]]
cellpar =  Cell([4.322386589697226, 4.322386589697226, 4.322386589697226])
forces =  [[-9.41560973e-10 -9.41560973e-10 -9.41560973e-10]
 [ 9.41560973e-10  9.41560973e-10 -9.41560973e-10]
 [ 9.41560973e-10 -9.41560973e-10  9.41560973e-10]
 [-9.41560973e-10  9.41560973e-10  9.41560973e-10]
 [-1.85503481e-09 -1.85503481e-09 -1.85503481e-09]
 [ 1.85503481e-09  1.85503481e-09 -1.85503481e-09]
 [ 1.85503481e-09 -1.85503481e-09  1.85503481e-09]
 [-1.85503481e-09  1.85503481e-09  1.85503481e-09]]
stress =  [-2.93024635e-10 -2.93024635e-10 -2.93024635e-10  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -14.123216765751097
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0