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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 14:54:13      -15.292313       34.4418
BFGS:    1 14:54:13      -17.859211       19.4229
BFGS:    2 14:54:13      -19.164898        9.4073
BFGS:    3 14:54:13      -19.661756        2.8541
BFGS:    4 14:54:13      -19.721595        0.7071
BFGS:    5 14:54:13      -19.725477        0.0700
BFGS:    6 14:54:13      -19.725513        0.0029
BFGS:    7 14:54:13      -19.725513        0.0003
BFGS:    8 14:54:13      -19.725513        0.0000
BFGS:    9 14:54:13      -19.725513        0.0000
BFGS:   10 14:54:13      -19.725513        0.0000
BFGS:   11 14:54:13      -19.725513        0.0000
Minimization converged after 11 steps.
Maximum force component: 9.135894950854948e-33 eV/Angstrom
Maximum stress component: 2.9543128638014085e-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([[2.567563898418327, -2.4425353462767636e-17, -2.3731030663781896e-36], [-1.2837819492091636, 2.2235755618700788, -2.2800163108279564e-36], [-3.6504170052874715e-36, -1.869237353889085e-34, 4.19289792734869]])
forces =  [[-5.27461141e-33  9.13589495e-33 -9.36779026e-69]
 [ 5.27461141e-33 -9.13589495e-33  9.36779026e-69]]
stress =  [-4.96585809e-12 -4.96585809e-12  2.95431286e-11  7.71207193e-34
 -1.90824292e-34  2.69454459e-28]
energy per atom =  -9.862756545530232
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0