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_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_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       -8.075626         3.113872
BFGS:    1 14:57:46       -8.339898         1.870067
BFGS:    2 14:57:46       -8.488848         0.765191
BFGS:    3 14:57:46       -8.519318         0.195939
BFGS:    4 14:57:46       -8.520558         0.078941
BFGS:    5 14:57:46       -8.520706         0.055468
BFGS:    6 14:57:46       -8.521060         0.054584
BFGS:    7 14:57:47       -8.521323         0.037820
BFGS:    8 14:57:47       -8.521425         0.012996
BFGS:    9 14:57:47       -8.521437         0.003133
BFGS:   10 14:57:47       -8.521438         0.000164
BFGS:   11 14:57:47       -8.521438         0.000010
BFGS:   12 14:57:47       -8.521438         0.000000
BFGS:   13 14:57:47       -8.521438         0.000000
Minimization converged after 13 steps.
Maximum force component: 6.796043365500902e-32 eV/Angstrom
Maximum stress component: 2.875295913890542e-10 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([[2.562914328856072, 1.9649756618516138e-17, 2.088521070302824e-36], [-1.281457164428036, 2.2195489165125037, 7.190807837336818e-37], [-3.5569977619679336e-36, 4.150889773283218e-36, 4.135204056698062]])
forces =  [[ 5.84578432e-68 -6.82182222e-68 -6.79604337e-32]
 [-5.84578432e-68  6.82182222e-68  6.79604337e-32]]
stress =  [-1.14571776e-10 -1.14571776e-10 -2.87529591e-10  2.46206905e-33
  3.87675335e-34 -1.20423139e-26]
energy per atom =  -4.260718808810119
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0