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_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_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 13:58:09       -8.396507         1.244568
BFGS:    1 13:58:09       -8.420838         0.910989
BFGS:    2 13:58:09       -8.463454         0.373660
BFGS:    3 13:58:09       -8.488080         0.373869
BFGS:    4 13:58:09       -8.495945         0.159138
BFGS:    5 13:58:09       -8.496790         0.117214
BFGS:    6 13:58:09       -8.497669         0.107576
BFGS:    7 13:58:09       -8.498602         0.082941
BFGS:    8 13:58:09       -8.499359         0.036387
BFGS:    9 13:58:09       -8.499545         0.016232
BFGS:   10 13:58:09       -8.499585         0.009229
BFGS:   11 13:58:09       -8.499605         0.000906
BFGS:   12 13:58:09       -8.499605         0.000846
BFGS:   13 13:58:09       -8.499605         0.000019
BFGS:   14 13:58:09       -8.499605         0.000000
BFGS:   15 13:58:09       -8.499605         0.000000
BFGS:   16 13:58:09       -8.499605         0.000000
Minimization converged after 16 steps.
Maximum force component: 3.44620422597267e-32 eV/Angstrom
Maximum stress component: 8.679897340774266e-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([[2.5022723909857176, -9.985933924971292e-18, 4.912461675095199e-37], [-1.2511361954928588, 2.167031457782058, 2.5575390345727468e-36], [-3.7929859774304364e-37, -4.437549817219464e-36, 4.193839541340783]])
forces =  [[ 6.42560177e-33  2.22589375e-33 -3.44620423e-32]
 [ 5.14048142e-33 -4.45178749e-33  3.44620423e-32]]
stress =  [-8.67989734e-10 -8.67989734e-10  6.18911420e-10 -2.26043583e-34
 -3.91518971e-34 -2.56640705e-25]
energy per atom =  -4.249802400671678
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0