element(s):
['Cr', 'Ni']
AFLOW prototype label:
A2B_cF24_227_c_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.5911']
model name:
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Ni']
representative atom coordinates = [[0.125 0.125 0.125]
[0.5 0.5 0.5 ]]
spacegroup = 227
cell = [[6.5911, 0, 0], [0, 6.5911, 0], [0, 0, 6.5911]]
=========================================
Step Time Energy fmax
BFGS: 0 16:52:11 -90.166795 1.071880
BFGS: 1 16:52:11 -90.215538 1.050289
BFGS: 2 16:52:12 -90.367833 0.980378
BFGS: 3 16:52:12 -90.509662 0.910715
BFGS: 4 16:52:13 -90.641056 0.841233
BFGS: 5 16:52:13 -90.762041 0.771917
BFGS: 6 16:52:14 -90.872639 0.702755
BFGS: 7 16:52:14 -90.972874 0.633735
BFGS: 8 16:52:15 -91.062766 0.564846
BFGS: 9 16:52:15 -91.142331 0.496000
BFGS: 10 16:52:16 -91.211560 0.427042
BFGS: 11 16:52:16 -91.270437 0.357957
BFGS: 12 16:52:16 -91.318941 0.288737
BFGS: 13 16:52:17 -91.357054 0.219501
BFGS: 14 16:52:17 -91.384842 0.151190
BFGS: 15 16:52:18 -91.402466 0.083983
BFGS: 16 16:52:18 -91.410091 0.017874
BFGS: 17 16:52:19 -91.410457 0.000187
BFGS: 18 16:52:19 -91.410457 0.000000
BFGS: 19 16:52:19 -91.410457 0.000000
Minimization converged after 19 steps.
Maximum force component: 1.95716408914686e-31 eV/Angstrom
Maximum stress component: 6.945154796906884e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01]
[8.75000000e-01 3.75000000e-01 6.25000000e-01]
[3.75000000e-01 6.25000000e-01 8.75000000e-01]
[6.25000000e-01 8.75000000e-01 3.75000000e-01]
[3.75000000e-01 8.75000000e-01 6.25000000e-01]
[8.75000000e-01 6.25000000e-01 3.75000000e-01]
[6.25000000e-01 3.75000000e-01 8.75000000e-01]
[1.25000000e-01 6.25000000e-01 6.25000000e-01]
[8.75000000e-01 8.75000000e-01 1.25000000e-01]
[3.75000000e-01 1.25000000e-01 3.75000000e-01]
[3.75000000e-01 3.75000000e-01 1.25000000e-01]
[8.75000000e-01 1.25000000e-01 8.75000000e-01]
[6.25000000e-01 1.25000000e-01 6.25000000e-01]
[1.25000000e-01 8.75000000e-01 8.75000000e-01]
[1.25000000e-01 3.75000000e-01 3.75000000e-01]
[6.25000000e-01 6.25000000e-01 1.25000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 7.28172084e-33 0.00000000e+00]
[8.93632311e-34 0.00000000e+00 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 6.79237623e-34]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]]
cellpar = Cell([[6.805029208737333, 1.3556875822928102e-33, -2.8708185869912734e-32], [6.78607736326958e-34, 6.805029208737333, -7.624551431094353e-18], [-6.375861466045217e-33, -7.624551431094365e-18, 6.805029208737333]])
forces = [[-1.67756922e-31 5.59189740e-32 1.11837948e-31]
[ 2.79594870e-32 5.59189740e-32 -9.78582045e-32]
[ 5.71259806e-65 -8.38784610e-32 -6.98987175e-32]
[ 1.11837948e-31 -1.39797435e-32 8.38784610e-32]
[ 1.39797435e-32 8.38784610e-32 4.19392305e-32]
[-2.79594870e-32 1.39797435e-32 1.67756922e-31]
[-4.40278873e-65 8.38784610e-32 5.59189740e-32]
[-9.78582045e-32 5.59189740e-32 6.98987175e-32]
[ 1.39797435e-31 6.98987175e-32 4.19392305e-32]
[-6.98987175e-32 -2.19286322e-49 1.95716409e-31]
[-9.78582045e-32 2.79594870e-32 -8.38784610e-32]
[ 9.64202607e-65 -8.38784610e-32 -1.11837948e-31]
[-1.11837948e-31 5.59189740e-32 4.19392305e-32]
[ 1.67756922e-31 -6.98987175e-32 -4.19392305e-32]
[-1.11837948e-31 -8.38784610e-32 8.38784610e-32]
[-5.59189740e-32 5.59189740e-32 1.11837948e-31]
[ 1.22322756e-32 -2.44645511e-32 9.61107365e-33]
[ 1.92221473e-32 -2.79594870e-32 2.62120191e-33]
[-3.49493587e-33 -5.94139098e-32 -1.57272114e-32]
[ 4.54341664e-32 8.91208648e-32 -2.53382851e-32]
[-3.49493587e-33 -7.12639268e-32 -2.44645511e-32]
[ 3.32018908e-32 7.68885892e-32 -2.00958813e-32]
[ 2.61961867e-65 3.13266174e-50 -2.79594870e-32]
[ 2.89115106e-65 -3.84442946e-32 -3.49493587e-32]]
stress = [-6.94515480e-13 -6.94515480e-13 -6.94515480e-13 -1.60938643e-28
-1.62365076e-61 3.55513788e-62]
energy per atom = -3.8087690593336685
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0