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 12:12:37      -37.379519         7.941806
BFGS:    1 12:12:37      -38.903873         7.549397
BFGS:    2 12:12:37      -39.947557         7.325910
BFGS:    3 12:12:37      -40.741826         6.701834
BFGS:    4 12:12:37      -41.524100         8.557567
BFGS:    5 12:12:37      -42.291114        10.881382
BFGS:    6 12:12:37      -43.036870        12.483337
BFGS:    7 12:12:38      -43.673078        13.015583
BFGS:    8 12:12:38      -44.109360        12.398058
BFGS:    9 12:12:38      -44.402770         9.161065
BFGS:   10 12:12:38      -44.694767         5.380868
BFGS:   11 12:12:38      -44.856540         1.174819
BFGS:   12 12:12:38      -44.865978         0.375464
BFGS:   13 12:12:38      -44.866411         0.058483
BFGS:   14 12:12:38      -44.866425         0.004798
BFGS:   15 12:12:38      -44.866425         0.000525
BFGS:   16 12:12:38      -44.866425         0.000034
BFGS:   17 12:12:38      -44.866425         0.000001
BFGS:   18 12:12:38      -44.866425         0.000000
Minimization converged after 18 steps.
Maximum force component: 4.118007249217722e-09 eV/Angstrom
Maximum stress component: 4.413964861840818e-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([[2.3096678307946132, 1.6219294486384956e-35, 2.537087726820786e-31], [6.19295927618041e-35, 2.309667830794613, -4.773828458541262e-17], [-1.85003693180697e-32, -1.0296412687661536e-16, 5.584008749197417]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.36433624e-41 -7.59323420e-26  4.11800725e-09]
 [ 1.36433624e-41  7.59323349e-26 -4.11800725e-09]]
stress =  [-4.19827149e-10 -4.19827149e-10 -4.41396486e-10  1.82292512e-25
 -9.55707169e-33  5.13052294e-48]
energy per atom =  -14.95547501801235
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0