element(s):
['Cr', 'Fe']
AFLOW prototype label:
AB3_cF16_225_a_bc
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.0773']
model name:
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cr', 'Fe', 'Fe']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.5  0.5  0.5 ]
 [0.25 0.25 0.25]]
spacegroup =  225
cell =  [[6.0773, 0, 0], [0, 6.0773, 0], [0, 0, 6.0773]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:55:27      -60.232212        1.3592
BFGS:    1 13:55:27      -60.310635        1.3335
BFGS:    2 13:55:27      -60.505631        1.2663
BFGS:    3 13:55:27      -60.690439        1.1976
BFGS:    4 13:55:27      -60.864843        1.1275
BFGS:    5 13:55:27      -61.028614        1.0556
BFGS:    6 13:55:27      -61.181397        0.9811
BFGS:    7 13:55:27      -61.322804        0.9039
BFGS:    8 13:55:27      -61.452456        0.8243
BFGS:    9 13:55:28      -61.569930        0.7414
BFGS:   10 13:55:28      -61.674669        0.6545
BFGS:   11 13:55:28      -61.766092        0.5638
BFGS:   12 13:55:28      -61.843614        0.4692
BFGS:   13 13:55:28      -61.906646        0.3706
BFGS:   14 13:55:28      -61.954599        0.2681
BFGS:   15 13:55:28      -61.986878        0.1617
BFGS:   16 13:55:28      -62.002909        0.0515
BFGS:   17 13:55:28      -62.004673        0.0013
BFGS:   18 13:55:28      -62.004674        0.0000
BFGS:   19 13:55:28      -62.004674        0.0000
Minimization converged after 19 steps.
Maximum force component: 1.1213927672864327e-30 eV/Angstrom
Maximum stress component: 1.4466140196975398e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', '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 1.33365576e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 2.66731151e-34]
 [0.00000000e+00 1.60038691e-33 5.00000000e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[5.776392998774823, 6.139926285026621e-32, -1.3350250954005157e-31], [2.736019270251046e-32, 5.776392998774823, -2.594850885909836e-17], [-7.683857092775523e-32, -2.5948508859098322e-17, 5.776392998774823]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.15330655e-31  1.12139277e-30 -7.71328358e-32]
 [-3.26331229e-31 -6.11129392e-31 -7.17928703e-31]
 [ 3.47097761e-31  9.67127096e-31  2.49198393e-31]
 [-2.96664753e-31 -9.61193801e-31  6.28929277e-31]
 [ 7.23861998e-31  1.00272687e-30  2.49198393e-31]
 [ 1.48332377e-33 -1.05019323e-30  1.12732606e-31]
 [ 2.37331803e-32 -5.51796441e-31 -2.59581659e-31]
 [ 8.15828071e-31  9.13727440e-31 -2.35848479e-31]]
stress =  [ 1.44661402e-10  1.44661402e-10  1.44661402e-10 -6.89917026e-26
  1.23136198e-34 -5.07807057e-50]
energy per atom =  -3.8752921195747163
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0