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 15:14:15      -16.570202         1.247268
BFGS:    1 15:14:15      -16.634555         1.161342
BFGS:    2 15:14:15      -16.796461         0.988189
BFGS:    3 15:14:15      -16.932051         0.830580
BFGS:    4 15:14:15      -17.043163         0.635071
BFGS:    5 15:14:15      -17.114556         0.307626
BFGS:    6 15:14:15      -17.134380         0.014247
BFGS:    7 15:14:15      -17.134455         0.008643
BFGS:    8 15:14:15      -17.134396         0.020181
BFGS:    9 15:14:15      -17.134470         0.000626
BFGS:   10 15:14:15      -17.134470         0.000089
BFGS:   11 15:14:15      -17.134470         0.000001
BFGS:   12 15:14:15      -17.134470         0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.5603821505024385e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
 [5.8273245e-49 5.0000000e-01 5.0000000e-01]
 [5.0000000e-01 0.0000000e+00 5.0000000e-01]
 [5.0000000e-01 5.0000000e-01 0.0000000e+00]]
cellpar =  Cell([[3.52251414418728, 4.371997291174233e-35, 3.307167835745991e-33], [7.866370775111888e-33, 3.52251414418728, -1.9114628075572108e-17], [-4.9495331655990756e-33, -1.9114628075572095e-17, 3.52251414418728]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.56038215e-10 -1.56038215e-10 -1.56038215e-10 -4.95458980e-27
  3.71238529e-59 -5.05584125e-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 15:14:16      -17.074140         0.453280
BFGS:    1 15:14:16      -17.082618         0.423953
BFGS:    2 15:14:17      -17.127589         0.158412
BFGS:    3 15:14:17      -17.134454         0.009644
BFGS:    4 15:14:17      -17.134464         0.005230
BFGS:    5 15:14:17      -17.134470         0.000573
BFGS:    6 15:14:17      -17.134470         0.000084
BFGS:    7 15:14:17      -17.134470         0.000001
BFGS:    8 15:14:17      -17.134470         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6340145902743714e-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 4.10061507e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 6.83435845e-36]]
cellpar =  Cell([[3.522514144179699, -1.8093876371078617e-33, 1.9739945278915797e-33], [-3.965877028463716e-33, 3.522514144179699, 4.3275891605310812e-19], [-2.3433816124887438e-33, 4.3275891605311304e-19, 3.522514144179699]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.63401459e-10 -1.63401459e-10 -1.63401459e-10  4.16791418e-28
 -4.13907911e-35 -1.58586109e-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 15:14:18      -17.062120         0.549250
BFGS:    1 15:14:18      -17.074505         0.505286
BFGS:    2 15:14:18      -17.126277         0.186371
BFGS:    3 15:14:18      -17.134469         0.002293
BFGS:    4 15:14:18      -17.134469         0.001321
BFGS:    5 15:14:18      -17.134470         0.000058
BFGS:    6 15:14:18      -17.134470         0.000002
BFGS:    7 15:14:18      -17.134470         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6679206316505477e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
 [1.9424415e-49 5.0000000e-01 5.0000000e-01]
 [5.0000000e-01 0.0000000e+00 5.0000000e-01]
 [5.0000000e-01 5.0000000e-01 0.0000000e+00]]
cellpar =  Cell([[3.522514144176208, -7.954970953008757e-33, -4.0513992846182834e-33], [-7.444999769576387e-33, 3.522514144176208, 6.38835903492047e-19], [1.783941540495548e-33, 6.388359034920444e-19, 3.522514144176208]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.66792063e-10 -1.66792063e-10 -1.66792063e-10  4.52667591e-27
 -7.45034239e-34 -1.58925074e-51]
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