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_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001
==== 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 16:20:56       -6.844451         1.593246
BFGS:    1 16:20:57       -6.950748         1.517931
BFGS:    2 16:20:57       -7.163001         1.298821
BFGS:    3 16:20:58       -7.335890         0.989471
BFGS:    4 16:20:59       -7.454108         0.565063
BFGS:    5 16:21:00       -7.498067         0.006373
BFGS:    6 16:21:00       -7.498071         0.000942
BFGS:    7 16:21:01       -7.498071         0.000001
BFGS:    8 16:21:01       -7.498071         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.1661392405556765e-11 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 8.65670166e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.559655894891233, -3.9286018518104904e-33, -9.531017122088405e-33], [-8.537718026707576e-33, 3.559655894891233, 4.175126981320633e-17], [4.462161714362759e-34, 4.175126981320634e-17, 3.559655894891233]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.16613924e-11 -2.16613924e-11 -2.16613924e-11 -4.01188233e-27
  2.81431312e-60  5.84680818e-60]
energy per atom =  -1.8745178130924482
===============================================
==== 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 16:21:05       -7.161812         1.933548
BFGS:    1 16:21:06       -7.300226         1.417941
BFGS:    2 16:21:06       -7.451887         0.633282
BFGS:    3 16:21:07       -7.496274         0.116703
BFGS:    4 16:21:07       -7.498046         0.013662
BFGS:    5 16:21:07       -7.498071         0.000357
BFGS:    6 16:21:08       -7.498071         0.000001
BFGS:    7 16:21:08       -7.498071         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.688692736670405e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [4.80543475e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.70521927e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.70521927e-35]]
cellpar =  Cell([[3.559655894902372, -2.666229813765206e-33, 2.0235378537224575e-32], [-1.8707710638116418e-33, 3.559655894902372, 8.860427803962228e-19], [1.933837043746943e-32, 8.860427803962311e-19, 3.559655894902372]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.68869274e-12 -8.68869274e-12 -8.68869274e-12 -7.81293590e-27
  2.02657736e-35  6.38390717e-51]
energy per atom =  -1.8745178130924485
===============================================
==== 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 16:21:13       -7.463028         0.486985
BFGS:    1 16:21:14       -7.472509         0.421097
BFGS:    2 16:21:14       -7.497546         0.065338
BFGS:    3 16:21:14       -7.498065         0.007016
BFGS:    4 16:21:15       -7.498071         0.000101
BFGS:    5 16:21:15       -7.498071         0.000000
BFGS:    6 16:21:16       -7.498071         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.145588955397082e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.40271738e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.35260964e-35]]
cellpar =  Cell([[3.559655894910103, -5.566407561469359e-37, 6.096083616957386e-33], [-3.58359827114163e-34, 3.559655894910103, -4.902354714573045e-19], [4.637671475171028e-33, -4.902354714573045e-19, 3.559655894910103]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.14558896e-13  3.14558896e-13  3.14558896e-13 -7.06479719e-29
 -5.67441661e-34  6.09701045e-50]
energy per atom =  -1.8745178130924485
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0