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 14:54:56       -8.396507        1.2446
BFGS:    1 14:54:56       -8.420838        0.9110
BFGS:    2 14:54:56       -8.463454        0.3737
BFGS:    3 14:54:56       -8.488080        0.3739
BFGS:    4 14:54:56       -8.495945        0.1591
BFGS:    5 14:54:56       -8.496790        0.1172
BFGS:    6 14:54:56       -8.497669        0.1076
BFGS:    7 14:54:56       -8.498602        0.0829
BFGS:    8 14:54:56       -8.499359        0.0364
BFGS:    9 14:54:56       -8.499545        0.0162
BFGS:   10 14:54:56       -8.499585        0.0092
BFGS:   11 14:54:56       -8.499605        0.0009
BFGS:   12 14:54:56       -8.499605        0.0008
BFGS:   13 14:54:56       -8.499605        0.0000
BFGS:   14 14:54:56       -8.499605        0.0000
BFGS:   15 14:54:56       -8.499605        0.0000
BFGS:   16 14:54:56       -8.499605        0.0000
Minimization converged after 16 steps.
Maximum force component: 3.446204225972669e-32 eV/Angstrom
Maximum stress component: 8.679880230022448e-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([[2.5022723909857185, -4.4283329727853224e-18, -5.299973292728297e-37], [-1.2511361954928593, 2.167031457782059, -1.4686274922292719e-36], [-4.470444233515155e-36, -2.6814876987669726e-35, 4.1938395413407825]])
forces =  [[-7.71072212e-33 -1.33553625e-32  3.44620423e-32]
 [ 3.67349863e-68  1.33553625e-32 -3.44620423e-32]]
stress =  [-8.67988023e-10 -8.67988023e-10  6.18912009e-10  2.26043583e-34
  9.78797428e-35  1.60012075e-25]
energy per atom =  -4.24980240067168
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0