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 15:53:55      -11.532937         6.681697
BFGS:    1 15:53:55      -12.143930         4.938384
BFGS:    2 15:53:55      -12.607041         3.570868
BFGS:    3 15:53:56      -12.943062         2.420824
BFGS:    4 15:53:56      -13.167523         1.457781
BFGS:    5 15:53:56      -13.296989         0.659851
BFGS:    6 15:53:56      -13.347552         0.376278
BFGS:    7 15:53:56      -13.354587         0.313254
BFGS:    8 15:53:56      -13.359970         0.209399
BFGS:    9 15:53:56      -13.363782         0.169832
BFGS:   10 15:53:56      -13.364943         0.132091
BFGS:   11 15:53:56      -13.365435         0.106381
BFGS:   12 15:53:56      -13.366710         0.123948
BFGS:   13 15:53:56      -13.368629         0.161706
BFGS:   14 15:53:56      -13.371343         0.161903
BFGS:   15 15:53:56      -13.373661         0.098921
BFGS:   16 15:53:56      -13.374802         0.021133
BFGS:   17 15:53:56      -13.374844         0.001047
BFGS:   18 15:53:56      -13.374845         0.000155
BFGS:   19 15:53:56      -13.374845         0.000015
BFGS:   20 15:53:56      -13.374845         0.000000
BFGS:   21 15:53:56      -13.374845         0.000000
Minimization converged after 21 steps.
Maximum force component: 2.251930081645369e-09 eV/Angstrom
Maximum stress component: 1.6060060863164823e-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([[2.951628933598821, 2.9822865394079908e-36, 7.027956963262644e-32], [-4.769036457424624e-35, 2.95162893359882, -2.1051959785003007e-17], [-2.0239367980654537e-32, -4.3908871892659743e-17, 5.5194972188327425]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 9.09540888e-33  1.79147135e-26 -2.25193008e-09]
 [-1.81908178e-32 -1.79146953e-26  2.25193008e-09]]
stress =  [1.60600609e-10 1.60600609e-10 4.11199952e-11 4.13025806e-26
 6.16427203e-44 3.45065845e-59]
energy per atom =  -4.4582815274554575
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0