element(s):
['Cr', 'Fe']
AFLOW prototype label:
AB2_cF24_227_a_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.3383']
model name:
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0.625 0.625 0.625]]
spacegroup = 227
cell = [[7.3383, 0, 0], [0, 7.3383, 0], [0, 0, 7.3383]]
=========================================
Step Time Energy fmax
BFGS: 0 17:18:06 -89.487957 2.4214
BFGS: 1 17:18:06 -89.738356 2.4043
BFGS: 2 17:18:06 -90.097079 2.3785
BFGS: 3 17:18:07 -90.451864 2.3518
BFGS: 4 17:18:07 -90.802550 2.3239
BFGS: 5 17:18:07 -91.148973 2.2949
BFGS: 6 17:18:07 -91.490963 2.2648
BFGS: 7 17:18:07 -91.828347 2.2335
BFGS: 8 17:18:07 -92.160948 2.2010
BFGS: 9 17:18:07 -92.488586 2.1673
BFGS: 10 17:18:07 -92.811075 2.1323
BFGS: 11 17:18:07 -93.128226 2.0961
BFGS: 12 17:18:07 -93.439845 2.0586
BFGS: 13 17:18:07 -93.745735 2.0197
BFGS: 14 17:18:07 -94.045692 1.9795
BFGS: 15 17:18:07 -94.339509 1.9378
BFGS: 16 17:18:07 -94.626974 1.8948
BFGS: 17 17:18:07 -94.907871 1.8503
BFGS: 18 17:18:07 -95.181979 1.8043
BFGS: 19 17:18:07 -95.449070 1.7567
BFGS: 20 17:18:07 -95.708914 1.7076
BFGS: 21 17:18:07 -95.961273 1.6569
BFGS: 22 17:18:07 -96.205906 1.6046
BFGS: 23 17:18:07 -96.442566 1.5506
BFGS: 24 17:18:07 -96.670999 1.4949
BFGS: 25 17:18:07 -96.890948 1.4375
BFGS: 26 17:18:07 -97.102147 1.3782
BFGS: 27 17:18:07 -97.304329 1.3172
BFGS: 28 17:18:07 -97.497216 1.2543
BFGS: 29 17:18:07 -97.680527 1.1895
BFGS: 30 17:18:07 -97.853975 1.1228
BFGS: 31 17:18:07 -98.017265 1.0541
BFGS: 32 17:18:07 -98.170096 0.9833
BFGS: 33 17:18:07 -98.312162 0.9105
BFGS: 34 17:18:07 -98.443149 0.8356
BFGS: 35 17:18:07 -98.562736 0.7585
BFGS: 36 17:18:08 -98.670597 0.6792
BFGS: 37 17:18:08 -98.766397 0.5977
BFGS: 38 17:18:08 -98.849794 0.5139
BFGS: 39 17:18:08 -98.920439 0.4277
BFGS: 40 17:18:08 -98.977978 0.3391
BFGS: 41 17:18:08 -99.022045 0.2481
BFGS: 42 17:18:08 -99.052269 0.1545
BFGS: 43 17:18:08 -99.068271 0.0584
BFGS: 44 17:18:08 -99.070884 0.0013
BFGS: 45 17:18:08 -99.070885 0.0000
BFGS: 46 17:18:08 -99.070885 0.0000
Minimization converged after 46 steps.
Maximum force component: 3.206057463638909e-31 eV/Angstrom
Maximum stress component: 1.2769090964398984e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 1.47691933e-33 0.00000000e+00]
[9.59361347e-34 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[6.25000000e-01 6.25000000e-01 6.25000000e-01]
[3.75000000e-01 8.75000000e-01 1.25000000e-01]
[8.75000000e-01 1.25000000e-01 3.75000000e-01]
[1.25000000e-01 3.75000000e-01 8.75000000e-01]
[8.75000000e-01 3.75000000e-01 1.25000000e-01]
[3.75000000e-01 1.25000000e-01 8.75000000e-01]
[1.25000000e-01 8.75000000e-01 3.75000000e-01]
[6.25000000e-01 1.25000000e-01 1.25000000e-01]
[3.75000000e-01 3.75000000e-01 6.25000000e-01]
[8.75000000e-01 6.25000000e-01 8.75000000e-01]
[8.75000000e-01 8.75000000e-01 6.25000000e-01]
[3.75000000e-01 6.25000000e-01 3.75000000e-01]
[1.25000000e-01 6.25000000e-01 1.25000000e-01]
[6.25000000e-01 3.75000000e-01 3.75000000e-01]
[6.25000000e-01 8.75000000e-01 8.75000000e-01]
[1.25000000e-01 1.25000000e-01 6.25000000e-01]]
cellpar = Cell([[6.676524905107398, 1.0970257456856938e-33, 2.497660103330428e-32], [-2.660056995498895e-33, 6.676524905107398, 2.5229970532881077e-17], [-6.5211198721811e-34, 2.5229970532881077e-17, 6.676524905107398]])
forces = [[ 1.71446923e-32 4.97196077e-32 3.21462981e-32]
[-2.05736308e-32 -4.80051385e-32 4.80051385e-32]
[ 3.51466193e-32 -1.26013489e-31 3.87898664e-32]
[-4.17901875e-32 6.85787693e-32 5.14340770e-32]
[ 1.37157539e-32 -9.94392154e-32 -1.20012846e-32]
[-3.08604462e-32 -4.80051385e-32 -1.02868154e-31]
[-5.74347193e-32 6.68643000e-32 -3.17176808e-32]
[ 6.85787693e-33 5.74347193e-32 -9.60102770e-32]
[-1.57731169e-31 1.16583908e-31 2.74315077e-32]
[ 5.82919539e-32 3.08604462e-31 -1.20012846e-31]
[ 1.78304800e-31 -5.18305661e-50 -1.37157539e-32]
[ 5.48630154e-32 -1.30299662e-31 5.48630154e-32]
[-7.54366462e-32 -3.20605746e-31 -3.60038539e-32]
[-1.25156254e-31 5.48630154e-32 3.08604462e-32]
[ 4.11472616e-32 -4.11472616e-32 6.85787693e-32]
[-1.22584550e-31 1.20012846e-31 3.77183231e-32]
[ 6.85787693e-32 1.30299662e-31 -2.19452062e-31]
[-1.30299662e-31 3.42893846e-32 1.02868154e-31]
[-1.23441785e-31 -2.19452062e-31 4.11472616e-32]
[ 2.37453989e-31 1.01153685e-31 5.48630154e-32]
[-1.20012846e-31 1.20012846e-31 6.79358433e-32]
[-1.09726031e-31 -1.16583908e-31 -2.12594185e-31]
[ 6.85787693e-33 1.50873292e-31 7.88655847e-32]
[-1.02868154e-31 1.23441785e-31 6.85787693e-32]]
stress = [ 1.27690910e-10 1.27690910e-10 1.27690910e-10 -5.99403517e-26
2.62916988e-60 -1.72304841e-59]
energy per atom = -4.1279535320284415
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0