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_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      -16.640090         1.377138
BFGS:    1 15:18:57      -16.717665         1.250388
BFGS:    2 15:18:57      -16.879093         0.893295
BFGS:    3 15:18:57      -16.982908         0.481276
BFGS:    4 15:18:57      -17.020439         0.008502
BFGS:    5 15:18:57      -17.020450         0.000594
BFGS:    6 15:18:57      -17.020450         0.000001
BFGS:    7 15:18:57      -17.020450         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.237867724822441e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.13771577e-48 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.33730864e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.66865432e-34]]
cellpar =  Cell([[3.6084290284416842, 1.3294536832511557e-32, 8.006148823046102e-33], [9.955571122283644e-33, 3.6084290284416842, -2.1483265661991535e-18], [2.1192451021710707e-32, -2.148326566199159e-18, 3.6084290284416842]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [4.23786772e-12 4.23786772e-12 4.23786772e-12 8.18350672e-28
 7.39561261e-35 1.34156473e-50]
energy per atom =  -4.2551124107909475
===============================================
==== 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 15:18:58      -16.514711         1.962326
BFGS:    1 15:18:58      -16.664738         1.609155
BFGS:    2 15:18:58      -16.861989         1.031726
BFGS:    3 15:18:59      -16.977374         0.516684
BFGS:    4 15:18:59      -17.019847         0.058708
BFGS:    5 15:18:59      -17.020447         0.003870
BFGS:    6 15:18:59      -17.020450         0.000032
BFGS:    7 15:18:59      -17.020450         0.000000
BFGS:    8 15:18:59      -17.020450         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.049509762723314e-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, 2.6398453211468818e-33, -4.798135018068765e-35], [2.247050138020284e-34, 3.6084290284368374, 2.24478808626857e-18], [-1.6095845592070596e-34, 2.2447880862685705e-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 -1.44933729e-31
 -8.62821471e-36 -4.34559187e-53]
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 15:19:00      -17.019524         0.076038
BFGS:    1 15:19:00      -17.019755         0.065802
BFGS:    2 15:19:00      -17.020450         0.000667
BFGS:    3 15:19:00      -17.020450         0.000006
BFGS:    4 15:19:00      -17.020450         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.6453390613399975e-11 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 2.66865432e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.608429028383816, -7.94187174093121e-33, -4.88970508041311e-34], [-3.417379777886817e-33, 3.608429028383816, -1.4056047615171582e-18], [-9.285826521477594e-33, -1.40560476151715e-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  7.01828141e-27
  4.43736757e-35 -3.60502948e-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