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:
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000
==== 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 16:22:34      -11.532937         6.681697
BFGS:    1 16:22:34      -12.143930         4.938384
BFGS:    2 16:22:34      -12.607041         3.570868
BFGS:    3 16:22:34      -12.943062         2.420824
BFGS:    4 16:22:34      -13.167523         1.457781
BFGS:    5 16:22:34      -13.296989         0.659851
BFGS:    6 16:22:34      -13.347552         0.376278
BFGS:    7 16:22:34      -13.354587         0.313254
BFGS:    8 16:22:34      -13.359970         0.209399
BFGS:    9 16:22:34      -13.363782         0.169832
BFGS:   10 16:22:34      -13.364943         0.132091
BFGS:   11 16:22:34      -13.365435         0.106381
BFGS:   12 16:22:34      -13.366710         0.123948
BFGS:   13 16:22:34      -13.368629         0.161706
BFGS:   14 16:22:34      -13.371343         0.161903
BFGS:   15 16:22:34      -13.373661         0.098921
BFGS:   16 16:22:34      -13.374802         0.021133
BFGS:   17 16:22:35      -13.374844         0.001047
BFGS:   18 16:22:35      -13.374845         0.000155
BFGS:   19 16:22:35      -13.374845         0.000015
BFGS:   20 16:22:35      -13.374845         0.000000
BFGS:   21 16:22:35      -13.374845         0.000000
Minimization converged after 21 steps.
Maximum force component: 2.2519244316510086e-09 eV/Angstrom
Maximum stress component: 1.6060006536202911e-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([[2.95162893359882, -1.2329813572815057e-35, 6.483608566440866e-32], [7.995515559237639e-35, 2.95162893359882, -4.354235974545629e-18], [4.144795974728306e-33, -1.1574825516868764e-17, 5.519497218832741]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.81908178e-32  4.72245021e-27 -2.25192443e-09]
 [-3.63816355e-32 -4.72242861e-27  2.25192443e-09]]
stress =  [ 1.60600065e-10  1.60600065e-10  4.11192783e-11 -4.92453514e-26
 -1.26252135e-44  8.46156821e-60]
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