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_KoJimLee_2012_FeP__MO_179420363944_002
==== 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 15:18:57      -16.600882         1.338713
BFGS:    1 15:18:57      -16.674355         1.221205
BFGS:    2 15:18:57      -16.832286         0.874721
BFGS:    3 15:18:57      -16.933633         0.465439
BFGS:    4 15:18:57      -16.968364         0.014950
BFGS:    5 15:18:57      -16.968397         0.001161
BFGS:    6 15:18:57      -16.968397         0.000003
BFGS:    7 15:18:57      -16.968397         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.708344494958346e-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 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.66668152e-35]]
cellpar =  Cell([[3.6110985334890424, 7.686520304760874e-33, -1.7909592594942115e-33], [-4.48743344975072e-33, 3.6110985334890424, 1.126813441515147e-18], [-1.784925616663224e-33, 1.1268134415151386e-18, 3.611098533489042]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.70834449e-11 -3.70834449e-11 -3.70834449e-11  5.03563169e-27
  0.00000000e+00 -8.31889609e-60]
energy per atom =  -4.24209920915967
===============================================
==== 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 15:18:59      -16.418990         2.126871
BFGS:    1 15:18:59      -16.593475         1.707108
BFGS:    2 15:18:59      -16.801865         1.085110
BFGS:    3 15:18:59      -16.922899         0.540963
BFGS:    4 15:18:59      -16.967580         0.069154
BFGS:    5 15:18:59      -16.968392         0.005351
BFGS:    6 15:18:59      -16.968397         0.000060
BFGS:    7 15:18:59      -16.968397         0.000000
BFGS:    8 15:18:59      -16.968397         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.531301918180945e-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 5.33336304e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.611098533530544, 1.6540510430749653e-32, 1.2036284652367603e-32], [4.576885027507828e-33, 3.611098533530544, 2.306980645310282e-19], [-8.128833228192657e-33, 2.3069806453103236e-19, 3.611098533530544]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.53130192e-14 -4.53130192e-14 -4.53130192e-14 -2.78629258e-30
  1.84617056e-36  6.41025475e-53]
energy per atom =  -4.242099209159675
===============================================
==== 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 15:19:00      -16.966632         0.106491
BFGS:    1 15:19:00      -16.967085         0.091697
BFGS:    2 15:19:00      -16.968396         0.001466
BFGS:    3 15:19:00      -16.968397         0.000021
BFGS:    4 15:19:00      -16.968397         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.063190601387415e-10 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([[3.611098533075306, 8.108921847854879e-33, 9.10839431025564e-34], [7.113305107671062e-33, 3.611098533075306, 4.25675421758193e-21], [-4.527183508173867e-33, 4.256754217586336e-21, 3.611098533075306]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.06319060e-10 -4.06319060e-10 -4.06319060e-10  7.86989086e-27
  5.12004635e-34 -3.68867310e-51]
energy per atom =  -4.2420992091596705
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0