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_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_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 16:20:48      -16.640090         1.377138
BFGS:    1 16:20:48      -16.717665         1.250388
BFGS:    2 16:20:48      -16.879093         0.893295
BFGS:    3 16:20:48      -16.982908         0.481276
BFGS:    4 16:20:48      -17.020439         0.008502
BFGS:    5 16:20:48      -17.020450         0.000594
BFGS:    6 16:20:48      -17.020450         0.000001
BFGS:    7 16:20:48      -17.020450         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.238819734327343e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.79238589e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 8.53969383e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.6084290284416896, 8.387449177147931e-33, 4.885447182349297e-33], [1.4526484123566917e-32, 3.6084290284416896, 9.969987197972356e-18], [-9.951135684500282e-33, 9.969987197972351e-18, 3.6084290284416896]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [4.23881973e-12 4.23881973e-12 4.23881973e-12 3.04994180e-29
 3.08150525e-34 5.21540443e-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 16:20:51      -16.514711         1.962326
BFGS:    1 16:20:51      -16.664738         1.609155
BFGS:    2 16:20:51      -16.861989         1.031726
BFGS:    3 16:20:51      -16.977374         0.516684
BFGS:    4 16:20:51      -17.019847         0.058708
BFGS:    5 16:20:51      -17.020447         0.003870
BFGS:    6 16:20:52      -17.020450         0.000032
BFGS:    7 16:20:52      -17.020450         0.000000
BFGS:    8 16:20:52      -17.020450         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.334351811042918e-15 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 4.00298148e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.66865432e-35]]
cellpar =  Cell([[3.6084290284368423, -6.711368351880573e-34, -1.5207142884224982e-32], [1.5648855921528816e-32, 3.6084290284368423, -4.665874629471485e-19], [-3.302281088758925e-32, -4.665874629471126e-19, 3.6084290284368423]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-7.33435181e-15 -7.33435181e-15 -7.33435181e-15  1.15655829e-30
  1.57773069e-34  1.63196917e-50]
energy per atom =  -4.25511241079095
===============================================
==== 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 16:20:55      -17.019524         0.076038
BFGS:    1 16:20:55      -17.019755         0.065802
BFGS:    2 16:20:55      -17.020450         0.000667
BFGS:    3 16:20:55      -17.020450         0.000006
BFGS:    4 16:20:55      -17.020450         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.645262245337194e-11 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([[3.6084290283838207, 8.422115926725101e-35, -9.168174808800241e-34], [5.64449778996063e-34, 3.6084290283838207, -1.0180631015505168e-21], [-1.7081128412306145e-34, -1.0180631015504585e-21, 3.6084290283838207]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.64526225e-11 -4.64526225e-11 -4.64526225e-11  8.69396735e-27
  3.69780630e-36 -4.93307399e-52]
energy per atom =  -4.255112410790949
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0