element(s):
['Fe']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.9647']
model name:
Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  229
cell =  [[2.9647, 0, 0], [0, 2.9647, 0], [0, 0, 2.9647]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:54:30       -8.514969        1.5223
BFGS:    1 17:54:30       -8.607365        1.2909
BFGS:    2 17:54:30       -8.740182        0.4011
BFGS:    3 17:54:30       -8.750846        0.0625
BFGS:    4 17:54:30       -8.751137        0.0026
BFGS:    5 17:54:30       -8.751138        0.0002
BFGS:    6 17:54:30       -8.751138        0.0000
BFGS:    7 17:54:30       -8.751138        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.4706683343633188e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.8296494540349135, -3.6902968743297856e-33, 9.856193252611655e-35], [-5.306772776077155e-33, 2.8296494540349135, 1.0163869933297467e-19], [2.2648685000373337e-34, 1.0163869933292769e-19, 2.8296494540349135]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.47066833e-11 -1.47066833e-11 -1.47066833e-11 -1.99437640e-28
 -6.52151279e-61 -6.99612983e-60]
energy per atom =  -4.375568772260801
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0