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:
EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_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 15:12:49      -15.113000         1.125874
BFGS:    1 15:12:49      -15.169340         1.202388
BFGS:    2 15:12:49      -15.355117         1.225670
BFGS:    3 15:12:49      -15.521523         0.938134
BFGS:    4 15:12:49      -15.619069         0.300691
BFGS:    5 15:12:49      -15.626076         0.107907
BFGS:    6 15:12:49      -15.627059         0.002594
BFGS:    7 15:12:49      -15.627059         0.000009
BFGS:    8 15:12:49      -15.627059         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.004421204032132e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [8.67848978e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.9420900587865564, -2.2430230503364836e-33, -3.913104856300872e-34], [4.819045792005657e-33, 3.9420900587865564, 7.548133772699476e-18], [3.6157493541007084e-33, 7.548133772699472e-18, 3.9420900587865564]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 8.00442120e-11  8.00442120e-11  8.00442120e-11 -2.10927065e-26
 -4.54421460e-35  1.19492477e-50]
energy per atom =  -3.906764856683412
===============================================
==== 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 15:12:51      -15.947016         0.470442
BFGS:    1 15:12:51      -15.955084         0.329217
BFGS:    2 15:12:51      -15.962603         0.011275
BFGS:    3 15:12:51      -15.962612         0.000168
BFGS:    4 15:12:51      -15.962612         0.000000
BFGS:    5 15:12:51      -15.962612         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.9282749778533996e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.14698317e-48 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.75460360e-36 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.4301372067702642, 4.791981906062194e-33, -1.1840271863806988e-32], [-2.3949020501842048e-33, 3.4301372067702642, -7.153316251546762e-20], [-1.2402013959563348e-32, -7.153316251545863e-20, 3.4301372067702642]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.92827498e-14 -2.92827498e-14 -2.92827498e-14  6.47038904e-30
 -7.09315742e-35  1.69650741e-50]
energy per atom =  -3.9906530008385785
===============================================
==== 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 15:12:52      -15.179786         1.525199
BFGS:    1 15:12:52      -15.286597         1.729016
BFGS:    2 15:12:52      -15.560856         1.837971
BFGS:    3 15:12:53      -15.809694         1.385921
BFGS:    4 15:12:53      -15.950927         0.426610
BFGS:    5 15:12:53      -15.961998         0.099347
BFGS:    6 15:12:53      -15.962612         0.001846
BFGS:    7 15:12:53      -15.962612         0.000004
BFGS:    8 15:12:53      -15.962612         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.1746383035498225e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
 [0.0000000e+00 5.0000000e-01 5.0000000e-01]
 [5.0000000e-01 2.2458926e-34 5.0000000e-01]
 [5.0000000e-01 5.0000000e-01 1.1229463e-34]]
cellpar =  Cell([[3.430137206761649, -8.648476560542239e-33, 1.9757712228005596e-32], [-3.7527570119017774e-32, 3.430137206761649, 6.2426769489490864e-18], [-1.1997426052322632e-33, 6.242676948949078e-18, 3.430137206761649]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.17463830e-11 -2.17463830e-11 -2.17463830e-11  4.21010348e-27
  3.05551397e-34 -7.63640257e-50]
energy per atom =  -3.990653000838607
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1