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_MendelevBorovikov_2020_FeNiCr__MO_922363340570_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 16:57:28      -15.586094        1.1773
BFGS:    1 16:57:28      -15.644949        1.1558
BFGS:    2 16:57:28      -15.814147        1.1010
BFGS:    3 16:57:28      -15.973243        1.0040
BFGS:    4 16:57:28      -16.107309        0.7470
BFGS:    5 16:57:28      -16.184570        0.2381
BFGS:    6 16:57:28      -16.190138        0.0875
BFGS:    7 16:57:28      -16.190913        0.0046
BFGS:    8 16:57:28      -16.190916        0.0001
BFGS:    9 16:57:28      -16.190916        0.0000
BFGS:   10 16:57:28      -16.190916        0.0000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.434957231249319e-14 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 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.17105626e-34]]
cellpar =  Cell([[3.5483740893882407, -5.2296738681362364e-33, 3.0927761633376524e-33], [-5.569223332225507e-33, 3.5483740893882407, -8.292341835172402e-18], [-1.6448759905352728e-33, -8.292341835172396e-18, 3.5483740893882407]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 8.43495723e-14  8.43495723e-14  8.43495723e-14 -4.23435901e-30
 -1.45561356e-62 -2.23436989e-62]
energy per atom =  -4.047728912402662
===============================================
==== 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 16:57:30      -15.933844        1.4062
BFGS:    1 16:57:30      -16.013476        1.2250
BFGS:    2 16:57:30      -16.151629        0.5920
BFGS:    3 16:57:30      -16.190869        0.0193
BFGS:    4 16:57:30      -16.190915        0.0015
BFGS:    5 16:57:30      -16.190916        0.0000
BFGS:    6 16:57:30      -16.190916        0.0000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.9691275115663292e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [9.64142659e-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([[3.548374089540697, 2.2173407232349887e-33, -5.0378726413343875e-33], [-7.857992280175705e-34, 3.548374089540697, -4.55292653782714e-18], [1.4808440291064247e-34, -4.5529265378271446e-18, 3.548374089540697]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.96912751e-10  1.96912751e-10  1.96912751e-10 -6.46605478e-26
  3.26317531e-34 -1.42275857e-50]
energy per atom =  -4.047728912402613
===============================================
==== 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 16:57:31      -16.131463        0.6250
BFGS:    1 16:57:31      -16.147221        0.5503
BFGS:    2 16:57:31      -16.190913        0.0048
BFGS:    3 16:57:31      -16.190916        0.0009
BFGS:    4 16:57:31      -16.190916        0.0000
BFGS:    5 16:57:31      -16.190916        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.4417176813915634e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [9.64142659e-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([[3.5483740893770084, 2.3168386446674085e-33, -2.599289677598181e-32], [-2.3165965529834487e-33, 3.5483740893770084, 2.326257903103357e-19], [-1.2853122368948154e-34, 2.3262579031032066e-19, 3.5483740893770084]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.44171768e-11 -1.44171768e-11 -1.44171768e-11  3.20126196e-27
 -1.22369074e-34  2.71713999e-50]
energy per atom =  -4.047728912402708
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0