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:
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002
==== 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 00:15:17      -11.532937         6.681697
BFGS:    1 00:15:17      -12.143930         4.938384
BFGS:    2 00:15:18      -12.607041         3.570868
BFGS:    3 00:15:18      -12.943062         2.420825
BFGS:    4 00:15:18      -13.167523         1.457781
BFGS:    5 00:15:19      -13.296989         0.659851
BFGS:    6 00:15:19      -13.347552         0.376278
BFGS:    7 00:15:19      -13.354587         0.313254
BFGS:    8 00:15:20      -13.359970         0.209399
BFGS:    9 00:15:20      -13.363782         0.169832
BFGS:   10 00:15:20      -13.364943         0.132091
BFGS:   11 00:15:20      -13.365435         0.106381
BFGS:   12 00:15:21      -13.366710         0.123948
BFGS:   13 00:15:21      -13.368629         0.161706
BFGS:   14 00:15:21      -13.371343         0.161903
BFGS:   15 00:15:21      -13.373661         0.098921
BFGS:   16 00:15:22      -13.374802         0.021133
BFGS:   17 00:15:22      -13.374844         0.001047
BFGS:   18 00:15:22      -13.374845         0.000155
BFGS:   19 00:15:23      -13.374845         0.000015
BFGS:   20 00:15:23      -13.374845         0.000000
BFGS:   21 00:15:23      -13.374845         0.000000
Minimization converged after 21 steps.
Maximum force component: 2.251945949161006e-09 eV/Angstrom
Maximum stress component: 1.6060112852626973e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Si', 'Si']
basis =  [[0.        0.        0.       ]
 [0.5       0.5       0.2470909]
 [0.5       0.5       0.7529091]]
cellpar =  Cell([[2.9516289335988595, -1.628293097710499e-35, 3.9520000813262797e-32], [5.215109519677693e-35, 2.9516289335988586, 2.2364638955051044e-17], [3.492440540369919e-32, 4.4460504960011963e-17, 5.519497218832633]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.54770445e-33 -1.81398185e-26 -2.25194595e-09]
 [-1.81908177e-32  1.81398142e-26  2.25194595e-09]]
stress =  [1.60601129e-10 1.60601129e-10 4.11196358e-11 5.17361311e-26
 1.51317507e-33 9.42450224e-49]
energy per atom =  -4.45828152745546
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0