element(s):
['Cr']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0849', '1.6535058']
model name:
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cr']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[3.0849, 0, 0], [-1.54245, 2.6716017681346, 0], [0, 0, 5.1009]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:54:36       -5.196157         4.745992
BFGS:    1 13:54:37       -5.869383         4.505580
BFGS:    2 13:54:37       -6.468384         3.943749
BFGS:    3 13:54:37       -6.973590         3.271623
BFGS:    4 13:54:38       -7.378902         2.530733
BFGS:    5 13:54:38       -7.673379         1.697040
BFGS:    6 13:54:38       -7.842267         0.737570
BFGS:    7 13:54:39       -7.876408         0.073665
BFGS:    8 13:54:39       -7.876704         0.017052
BFGS:    9 13:54:39       -7.876710         0.013840
BFGS:   10 13:54:39       -7.876724         0.000798
BFGS:   11 13:54:40       -7.876724         0.000080
BFGS:   12 13:54:40       -7.876724         0.000000
BFGS:   13 13:54:40       -7.876724         0.000000
Minimization converged after 13 steps.
Maximum force component: 1.601287228137851e-32 eV/Angstrom
Maximum stress component: 3.040461472689144e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cr', 'Cr']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.598237076335033, 4.7035758989072853e-17, -2.4837767792145746e-35], [-1.2991185381675165, 2.2501393131607457, -2.68044778379785e-35], [-5.432675080096692e-36, 2.1533244113277533e-35, 4.242903376904604]])
forces =  [[ 1.60128723e-32 -9.24503612e-33  8.08052431e-69]
 [-1.60128723e-32  9.24503612e-33 -8.08052431e-69]]
stress =  [ 1.15732828e-10  1.15732828e-10 -3.04046147e-10  4.30354804e-34
  7.45396386e-34 -4.25499204e-26]
energy per atom =  -3.9379266097699452
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0