element(s):
['Fe']
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:
['2.4403', '1.5759538']
model name:
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.4403, 0, 0], [-1.22015, 2.1133617928552, 0], [0, 0, 3.8458]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:57:46       -7.672822         2.077944
BFGS:    1 14:57:46       -7.776814         1.754106
BFGS:    2 14:57:46       -7.912176         1.133841
BFGS:    3 14:57:46       -7.986664         0.460959
BFGS:    4 14:57:46       -8.006761         0.110175
BFGS:    5 14:57:46       -8.008969         0.039317
BFGS:    6 14:57:46       -8.009211         0.016346
BFGS:    7 14:57:46       -8.009228         0.017506
BFGS:    8 14:57:46       -8.009244         0.021012
BFGS:    9 14:57:46       -8.009296         0.027205
BFGS:   10 14:57:46       -8.009416         0.033907
BFGS:   11 14:57:46       -8.009633         0.041666
BFGS:   12 14:57:47       -8.009767         0.026963
BFGS:   13 14:57:47       -8.009856         0.000778
BFGS:   14 14:57:47       -8.009856         0.000121
BFGS:   15 14:57:47       -8.009856         0.000004
BFGS:   16 14:57:47       -8.009856         0.000000
Minimization converged after 16 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.032426040192871e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.6206368428540845, 3.883571916599104e-17, -4.218802441800232e-36], [-1.3103184214270422, 2.2695380800050855, -3.2610602714318134e-35], [-3.9515550875231424e-36, -3.189199402235698e-35, 4.1452778813392985]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.33107572e-11 -5.33107572e-11  7.03242604e-11 -2.72953143e-34
  9.45537423e-35 -2.80722731e-27]
energy per atom =  -4.0045817940586685
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0