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_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_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 16:21:15      -16.602706         1.351838
BFGS:    1 16:21:15      -16.677622         1.233189
BFGS:    2 16:21:15      -16.837706         0.893115
BFGS:    3 16:21:15      -16.942987         0.501635
BFGS:    4 16:21:16      -16.985359         0.053386
BFGS:    5 16:21:16      -16.985800         0.004054
BFGS:    6 16:21:16      -16.985803         0.000029
BFGS:    7 16:21:16      -16.985803         0.000000
BFGS:    8 16:21:16      -16.985803         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.684257951108896e-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([[3.6043435006189033, 9.049304882384211e-33, 2.1538264997484502e-33], [1.4461604786231172e-32, 3.6043435006189033, -2.203812032500638e-19], [1.0349086191651367e-32, -2.203812032500694e-19, 3.6043435006189033]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.68425795e-15 -4.68425795e-15 -4.68425795e-15  2.98990970e-31
  3.08849499e-36  4.12852061e-53]
energy per atom =  -4.246450757705512
===============================================
==== 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 16:21:17      -16.528419         1.815774
BFGS:    1 16:21:17      -16.657594         1.507026
BFGS:    2 16:21:17      -16.841824         0.959517
BFGS:    3 16:21:17      -16.948363         0.470307
BFGS:    4 16:21:18      -16.985339         0.050398
BFGS:    5 16:21:18      -16.985801         0.003122
BFGS:    6 16:21:18      -16.985803         0.000023
BFGS:    7 16:21:18      -16.985803         0.000000
BFGS:    8 16:21:18      -16.985803         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.275117810223966e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.54240310e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.27468679e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.604343500618905, -1.0314066317129852e-32, -4.7035982007581204e-33], [-4.528423745833223e-34, 3.604343500618905, 1.1973180423664013e-17], [4.768272559907655e-33, 1.1973180423664009e-17, 3.604343500618905]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.27511781e-15 -3.27511781e-15 -3.27511781e-15  8.12317302e-34
 -6.12282265e-63 -8.43597964e-65]
energy per atom =  -4.246450757705514
===============================================
==== 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 16:21:20      -16.985630         0.032078
BFGS:    1 16:21:20      -16.985671         0.027982
BFGS:    2 16:21:20      -16.985803         0.000125
BFGS:    3 16:21:20      -16.985803         0.000000
BFGS:    4 16:21:20      -16.985803         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.277927147835278e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.66543519e-49 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([[3.604343500618044, 1.934911286241455e-33, 1.441366435890896e-33], [-4.003224129423224e-39, 3.604343500618044, 2.7921499105471434e-21], [-8.841505273092692e-33, 2.7921499105588272e-21, 3.604343500618044]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-7.27792715e-13 -7.27792715e-13 -7.27792715e-13 -7.75764462e-29
  0.00000000e+00 -1.54029005e-62]
energy per atom =  -4.246450757705516
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0