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_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_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 13:55:25      -61.639011        1.7632
BFGS:    1 13:55:25      -61.771242        1.7366
BFGS:    2 13:55:25      -62.027788        1.6838
BFGS:    3 13:55:25      -62.276241        1.6286
BFGS:    4 13:55:25      -62.516290        1.5717
BFGS:    5 13:55:25      -62.747599        1.5117
BFGS:    6 13:55:25      -62.969448        1.4456
BFGS:    7 13:55:25      -63.180975        1.3738
BFGS:    8 13:55:25      -63.381332        1.2966
BFGS:    9 13:55:25      -63.569599        1.2126
BFGS:   10 13:55:25      -63.744700        1.1210
BFGS:   11 13:55:25      -63.905553        1.0225
BFGS:   12 13:55:26      -64.051070        0.9167
BFGS:   13 13:55:26      -64.180174        0.8038
BFGS:   14 13:55:26      -64.291771        0.6833
BFGS:   15 13:55:26      -64.384797        0.5559
BFGS:   16 13:55:26      -64.458191        0.4213
BFGS:   17 13:55:26      -64.510930        0.2813
BFGS:   18 13:55:26      -64.542367        0.1375
BFGS:   19 13:55:26      -64.552212        0.0003
BFGS:   20 13:55:26      -64.552212        0.0000
BFGS:   21 13:55:26      -64.552212        0.0000
BFGS:   22 13:55:26      -64.552212        0.0000
Minimization converged after 22 steps.
Maximum force component: 2.3977797970505215e-30 eV/Angstrom
Maximum stress component: 2.605728725330818e-12 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]
 [7.16873742e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.69042693e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 2.69042693e-34]
 [9.55831655e-49 0.00000000e+00 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([[5.726763802982382, 7.085403274667554e-33, -2.487454390145432e-32], [1.6235368020773747e-32, 5.726763802982382, -1.805474095292769e-17], [2.4932031968676993e-32, -1.805474095292768e-17, 5.726763802982382]])
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]
 [ 9.76464756e-31  7.99995222e-31  8.85288830e-31]
 [ 2.39777980e-30  3.10659909e-31  1.99631161e-30]
 [ 1.07940532e-30  7.88230586e-31 -1.09411111e-30]
 [ 2.08234050e-30  4.33453294e-31 -1.29410992e-30]
 [-2.22351613e-30 -5.05879332e-31 -2.21175150e-30]
 [-8.60288980e-31 -2.98527629e-31 -1.22352210e-30]
 [-8.47053765e-31 -1.64704899e-31  8.64700718e-31]
 [-2.34263307e-30 -6.35290323e-31  1.08381706e-30]]
stress =  [-2.60572873e-12 -2.60572873e-12 -2.60572873e-12 -1.22654602e-30
  6.26398439e-35 -2.15322400e-52]
energy per atom =  -4.024365136475295
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0