element(s):
['Cr']
AFLOW prototype label:
A_cP8_223_ac
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.577']
Parameter values for parameter set 1:
['5.5603']
model name:
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Cr']
representative atom coordinates = [[0. 0. 0. ]
[0.25 0. 0.5 ]]
spacegroup = 223
cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]]
=========================================
Step Time Energy fmax
BFGS: 0 17:43:15 -29.557704 0.885702
BFGS: 1 17:43:15 -29.589396 0.783732
BFGS: 2 17:43:15 -29.675604 0.360435
BFGS: 3 17:43:15 -29.697290 0.024587
BFGS: 4 17:43:15 -29.697387 0.000666
BFGS: 5 17:43:15 -29.697387 0.000001
BFGS: 6 17:43:15 -29.697387 0.000000
Minimization converged after 6 steps.
Maximum force component: 5.569248296498564e-32 eV/Angstrom
Maximum stress component: 4.6948679086674595e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.50000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 0.00000000e+00]
[5.00000000e-01 7.50000000e-01 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[1.73542149e-35 5.00000000e-01 7.50000000e-01]]
cellpar = Cell([[4.5183110053609274, -4.087002221756498e-33, -9.454073339755647e-33], [1.827283176574107e-33, 4.5183110053609274, -1.0028918692208684e-18], [9.798647151965465e-33, -1.0028918692208913e-18, 4.5183110053609274]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-5.56924830e-32 5.03761918e-65 1.16530451e-64]
[ 3.71283220e-32 -3.35841278e-65 -7.76869672e-65]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-8.05184340e-65 8.24106446e-51 -3.71283220e-32]
[-8.05184340e-65 8.24106446e-51 -3.71283220e-32]]
stress = [-4.69486791e-12 -4.69486791e-12 -4.69486791e-12 -2.16454575e-29
-1.50941349e-34 -2.63118252e-52]
energy per atom = -3.7121733987366956
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Cr']
representative atom coordinates = [[0. 0. 0. ]
[0.25 0. 0.5 ]]
spacegroup = 223
cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]]
=========================================
Step Time Energy fmax
BFGS: 0 17:43:18 -17.806533 2.315254
BFGS: 1 17:43:18 -18.035714 2.304278
BFGS: 2 17:43:18 -18.380147 2.288558
BFGS: 3 17:43:18 -18.723181 2.288942
BFGS: 4 17:43:18 -19.067901 2.310562
BFGS: 5 17:43:18 -19.417125 2.348006
BFGS: 6 17:43:18 -19.772938 2.398242
BFGS: 7 17:43:18 -20.137244 2.461449
BFGS: 8 17:43:18 -20.512100 2.539192
BFGS: 9 17:43:18 -20.899799 2.632747
BFGS: 10 17:43:18 -21.302314 2.734620
BFGS: 11 17:43:18 -21.719912 2.831773
BFGS: 12 17:43:18 -22.151375 2.919543
BFGS: 13 17:43:18 -22.595793 3.007247
BFGS: 14 17:43:18 -23.053917 3.102318
BFGS: 15 17:43:18 -23.526865 3.204920
BFGS: 16 17:43:18 -24.015537 3.308148
BFGS: 17 17:43:18 -24.518125 3.388203
BFGS: 18 17:43:18 -25.030510 3.438743
BFGS: 19 17:43:18 -25.548331 3.460948
BFGS: 20 17:43:18 -26.067422 3.455132
BFGS: 21 17:43:18 -26.582894 3.410828
BFGS: 22 17:43:18 -27.088569 3.324575
BFGS: 23 17:43:18 -27.577875 3.190007
BFGS: 24 17:43:18 -28.042478 2.993722
BFGS: 25 17:43:18 -28.472622 2.729443
BFGS: 26 17:43:18 -28.857111 2.382693
BFGS: 27 17:43:18 -29.183174 1.950780
BFGS: 28 17:43:18 -29.438166 1.436336
BFGS: 29 17:43:18 -29.610870 0.856202
BFGS: 30 17:43:18 -29.692106 0.217593
BFGS: 31 17:43:18 -29.697370 0.012704
BFGS: 32 17:43:18 -29.697387 0.000166
BFGS: 33 17:43:18 -29.697387 0.000000
BFGS: 34 17:43:18 -29.697387 0.000000
Minimization converged after 34 steps.
Maximum force component: 2.9702657581347518e-31 eV/Angstrom
Maximum stress component: 8.436106570606874e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.50000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 0.00000000e+00]
[5.00000000e-01 7.50000000e-01 2.04599987e-33]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]]
cellpar = Cell([[4.51831100536425, -9.422622789416726e-33, -2.3649017190141698e-32], [-8.258046409127167e-32, 4.51831100536425, 2.036597860725685e-17], [-1.1037988346170443e-32, 2.0365978607256853e-17, 4.51831100536425]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.48513288e-31 -4.18383446e-50 -9.28208049e-33]
[-1.48513288e-31 -2.92868412e-49 -6.49745635e-32]
[-9.28208049e-33 -2.97026576e-31 -3.71283220e-32]
[-6.49745635e-32 2.97026576e-31 3.71283220e-32]
[-1.85641610e-32 -1.33882703e-48 -2.97026576e-31]
[-3.71283220e-32 -1.85641610e-32 2.97026576e-31]]
stress = [-8.43610657e-14 -8.43610657e-14 -8.43610657e-14 1.62676196e-29
-4.02510263e-34 3.96736737e-50]
energy per atom = -3.712173398736687
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0