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 14:54:57       -7.672822        2.0779
BFGS:    1 14:54:57       -7.776814        1.7541
BFGS:    2 14:54:57       -7.912176        1.1338
BFGS:    3 14:54:57       -7.986664        0.4610
BFGS:    4 14:54:57       -8.006761        0.1102
BFGS:    5 14:54:57       -8.008969        0.0393
BFGS:    6 14:54:57       -8.009211        0.0163
BFGS:    7 14:54:57       -8.009228        0.0175
BFGS:    8 14:54:57       -8.009244        0.0210
BFGS:    9 14:54:57       -8.009296        0.0272
BFGS:   10 14:54:57       -8.009416        0.0339
BFGS:   11 14:54:57       -8.009633        0.0417
BFGS:   12 14:54:57       -8.009767        0.0270
BFGS:   13 14:54:57       -8.009856        0.0008
BFGS:   14 14:54:57       -8.009856        0.0001
BFGS:   15 14:54:57       -8.009856        0.0000
BFGS:   16 14:54:57       -8.009856        0.0000
Minimization converged after 16 steps.
Maximum force component: 5.114458475270674e-32 eV/Angstrom
Maximum stress component: 7.032463078244963e-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([[2.6206368428540867, 3.3073677005658986e-17, 4.9393966003583096e-37], [-1.3103184214270434, 2.269538080005087, 2.4688906564334134e-36], [-4.061218437704834e-36, 1.6417210133477148e-35, 4.145277881339297]])
forces =  [[-2.96100228e-32  1.39871083e-32 -4.25787456e-33]
 [ 5.11445848e-32 -1.39871083e-32  4.25787456e-33]]
stress =  [-5.33103236e-11 -5.33103236e-11  7.03246308e-11  2.65276336e-34
 -2.96957847e-34 -2.83826936e-27]
energy per atom =  -4.004581794058669
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0