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:
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_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 15:13:48      -16.640090         1.377138
BFGS:    1 15:13:48      -16.717665         1.250388
BFGS:    2 15:13:48      -16.879093         0.893295
BFGS:    3 15:13:48      -16.982908         0.481276
BFGS:    4 15:13:48      -17.020439         0.008502
BFGS:    5 15:13:48      -17.020450         0.000594
BFGS:    6 15:13:48      -17.020450         0.000001
BFGS:    7 15:13:48      -17.020450         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.237791550243083e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.89619294e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.70793877e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 8.53969383e-34]]
cellpar =  Cell([[3.6084290284416842, 1.4587776291147715e-32, -2.810928768039166e-32], [5.000923336159852e-33, 3.6084290284416842, -2.987384423439922e-17], [-1.0092607727060534e-33, -2.987384423439924e-17, 3.6084290284416842]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [4.23779155e-12 4.23779155e-12 4.23779155e-12 2.55410520e-28
 3.94432672e-35 1.54307879e-51]
energy per atom =  -4.255112410790949
===============================================
==== 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 15:13:49      -16.514711         1.962326
BFGS:    1 15:13:49      -16.664738         1.609155
BFGS:    2 15:13:49      -16.861989         1.031726
BFGS:    3 15:13:49      -16.977374         0.516684
BFGS:    4 15:13:49      -17.019847         0.058708
BFGS:    5 15:13:49      -17.020447         0.003870
BFGS:    6 15:13:49      -17.020450         0.000032
BFGS:    7 15:13:49      -17.020450         0.000000
BFGS:    8 15:13:49      -17.020450         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.049509762723318e-15 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([[3.6084290284368374, 2.4223527640363792e-33, 8.828583969607275e-34], [-2.0937866488613026e-33, 3.6084290284368374, 2.248647974644645e-18], [1.300281499829262e-32, 2.248647974644636e-18, 3.6084290284368374]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.04950976e-15 -8.04950976e-15 -8.04950976e-15 -5.42584315e-30
  1.23260210e-36  2.78635163e-52]
energy per atom =  -4.2551124107909475
===============================================
==== 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 15:13:51      -17.019524         0.076038
BFGS:    1 15:13:51      -17.019755         0.065802
BFGS:    2 15:13:51      -17.020450         0.000667
BFGS:    3 15:13:51      -17.020450         0.000006
BFGS:    4 15:13:51      -17.020450         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.645339061339995e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.68857883e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.66865432e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.608429028383816, -7.657215222817661e-33, 3.77523842851291e-33], [-2.8480667625402163e-33, 3.608429028383816, -1.4056047615171605e-18], [-6.985979226686397e-33, -1.405604761517152e-18, 3.608429028383816]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.64533906e-11 -4.64533906e-11 -4.64533906e-11 -5.26759758e-27
  4.43736757e-35  4.36716070e-51]
energy per atom =  -4.255112410790944
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0