element(s):
['Fe', 'Si']
AFLOW prototype label:
AB2_tP3_123_a_h
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.6773', '1.9190602', '0.27184568']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Si']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.5        0.5        0.27184568]]
spacegroup =  123
cell =  [[2.6773, 0, 0], [0, 2.6773, 0], [0, 0, 5.1379]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:49:36      -37.379519        7.9418
BFGS:    1 13:49:36      -38.903873        7.5494
BFGS:    2 13:49:36      -39.947557        7.3259
BFGS:    3 13:49:36      -40.741826        6.7018
BFGS:    4 13:49:36      -41.524100        8.5576
BFGS:    5 13:49:36      -42.291114       10.8814
BFGS:    6 13:49:36      -43.036870       12.4833
BFGS:    7 13:49:36      -43.673078       13.0156
BFGS:    8 13:49:36      -44.109360       12.3981
BFGS:    9 13:49:36      -44.402770        9.1611
BFGS:   10 13:49:36      -44.694767        5.3809
BFGS:   11 13:49:36      -44.856540        1.1748
BFGS:   12 13:49:36      -44.865978        0.3755
BFGS:   13 13:49:36      -44.866411        0.0585
BFGS:   14 13:49:36      -44.866425        0.0048
BFGS:   15 13:49:36      -44.866425        0.0005
BFGS:   16 13:49:36      -44.866425        0.0000
BFGS:   17 13:49:36      -44.866425        0.0000
BFGS:   18 13:49:36      -44.866425        0.0000
Minimization converged after 18 steps.
Maximum force component: 4.117996519031454e-09 eV/Angstrom
Maximum stress component: 4.4139475683340106e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Si', 'Si']
basis =  [[0.         0.         0.        ]
 [0.5        0.5        0.30983823]
 [0.5        0.5        0.69016177]]
cellpar =  Cell([[2.3096678307946137, 1.5164190881061805e-34, -9.306755621203047e-32], [1.6318472037132908e-34, 2.3096678307946124, -3.900125906289913e-17], [-1.4354241644148573e-32, -8.987471526222781e-17, 5.584008749197417]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.05857136e-41 -6.62792236e-26  4.11799652e-09]
 [ 1.05857136e-41  6.62792236e-26 -4.11799652e-09]]
stress =  [-4.19826760e-10 -4.19826760e-10 -4.41394757e-10  5.00033237e-25
 -5.73424301e-33  5.78589782e-48]
energy per atom =  -14.955475018012352
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0