element(s):
['Fe']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
3
Parameter values for parameter set 0:
['3.7691']
Parameter values for parameter set 1:
['3.449']
Parameter values for parameter set 2:
['3.6011']
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 =  225
cell =  [[3.7691, 0, 0], [0, 3.7691, 0], [0, 0, 3.7691]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:20:49      -16.570202         1.247268
BFGS:    1 16:20:49      -16.634555         1.161342
BFGS:    2 16:20:49      -16.796461         0.988189
BFGS:    3 16:20:49      -16.932051         0.830580
BFGS:    4 16:20:49      -17.043163         0.635071
BFGS:    5 16:20:49      -17.114556         0.307626
BFGS:    6 16:20:49      -17.134380         0.014247
BFGS:    7 16:20:49      -17.134455         0.008643
BFGS:    8 16:20:49      -17.134396         0.020181
BFGS:    9 16:20:49      -17.134470         0.000626
BFGS:   10 16:20:49      -17.134470         0.000089
BFGS:   11 16:20:49      -17.134470         0.000001
BFGS:   12 16:20:49      -17.134470         0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.5603822177094333e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.52251414418728, -1.5709506715148175e-32, -1.793880754349837e-32], [-9.357998679916202e-33, 3.52251414418728, -4.9579091543539834e-18], [-1.0174116298976111e-32, -4.957909154353984e-18, 3.52251414418728]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.56038222e-10 -1.56038222e-10 -1.56038222e-10 -1.66001452e-26
 -6.51237251e-58  7.96342432e-59]
energy per atom =  -4.28361741851507
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.449, 0, 0], [0, 3.449, 0], [0, 0, 3.449]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:20:53      -17.074140         0.453280
BFGS:    1 16:20:53      -17.082618         0.423953
BFGS:    2 16:20:53      -17.127589         0.158412
BFGS:    3 16:20:53      -17.134454         0.009644
BFGS:    4 16:20:53      -17.134464         0.005230
BFGS:    5 16:20:53      -17.134470         0.000573
BFGS:    6 16:20:53      -17.134470         0.000084
BFGS:    7 16:20:53      -17.134470         0.000001
BFGS:    8 16:20:53      -17.134470         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6340164512156232e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 3.41717922e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.36687169e-35]]
cellpar =  Cell([[3.522514144179698, -2.966680428878702e-33, 2.403369622266295e-33], [-4.53996323502527e-33, 3.522514144179698, 4.3260351926994636e-19], [-2.4996508868651276e-33, 4.3260351926994944e-19, 3.522514144179698]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.63401645e-10 -1.63401645e-10 -1.63401645e-10  2.75190680e-28
 -3.31126328e-34  6.20198061e-52]
energy per atom =  -4.283617418515082
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.6011, 0, 0], [0, 3.6011, 0], [0, 0, 3.6011]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:20:57      -17.062120         0.549250
BFGS:    1 16:20:57      -17.074505         0.505286
BFGS:    2 16:20:57      -17.126277         0.186371
BFGS:    3 16:20:57      -17.134469         0.002293
BFGS:    4 16:20:57      -17.134469         0.001321
BFGS:    5 16:20:57      -17.134470         0.000058
BFGS:    6 16:20:57      -17.134470         0.000002
BFGS:    7 16:20:57      -17.134470         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6679205977824578e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.522514144176208, -3.726796378641727e-33, 1.9499721599422827e-33], [-1.0297557095265348e-33, 3.522514144176208, 6.391388909964821e-19], [1.1035214737841885e-33, 6.391388909964829e-19, 3.522514144176208]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.66792060e-10 -1.66792060e-10 -1.66792060e-10 -1.57078027e-26
 -6.62252657e-34 -7.89502124e-50]
energy per atom =  -4.283617418515076
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0