element(s):
['Fe', 'Ni']
AFLOW prototype label:
A3B_cF16_225_ac_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8545']
model name:
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'Ni']
representative atom coordinates = [[0. 0. 0. ]
[0.25 0.25 0.25]
[0.5 0.5 0.5 ]]
spacegroup = 225
cell = [[5.8545, 0, 0], [0, 5.8545, 0], [0, 0, 5.8545]]
=========================================
Step Time Energy fmax
BFGS: 0 10:24:40 -64.677061 1.307728
BFGS: 1 10:24:40 -64.749616 1.281342
BFGS: 2 10:24:40 -64.936431 1.209144
BFGS: 3 10:24:41 -65.112243 1.134627
BFGS: 4 10:24:41 -65.276704 1.057810
BFGS: 5 10:24:41 -65.429470 0.978705
BFGS: 6 10:24:41 -65.570116 0.895470
BFGS: 7 10:24:41 -65.697777 0.805580
BFGS: 8 10:24:41 -65.811457 0.709052
BFGS: 9 10:24:41 -65.910163 0.605911
BFGS: 10 10:24:41 -65.992904 0.496205
BFGS: 11 10:24:41 -66.058697 0.379966
BFGS: 12 10:24:42 -66.106591 0.257637
BFGS: 13 10:24:42 -66.135696 0.129463
BFGS: 14 10:24:42 -66.145139 0.004523
BFGS: 15 10:24:42 -66.145150 0.000092
BFGS: 16 10:24:43 -66.145150 0.000000
BFGS: 17 10:24:43 -66.145150 0.000000
Minimization converged after 17 steps.
Maximum force component: 2.604796663020961e-30 eV/Angstrom
Maximum stress component: 1.7343902807543242e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[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]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 9.75651019e-49 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[1.21956377e-49 0.00000000e+00 5.00000000e-01]]
cellpar = Cell([[5.610430391534461, -1.9130939645254758e-32, 2.0273401922582605e-32], [-2.853820011727421e-32, 5.610430391534461, 8.299379496069558e-18], [-1.1828470375446143e-32, 8.29937949606957e-18, 5.610430391534461]])
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]
[ 4.84077256e-31 1.26782138e-30 -8.39931667e-31]
[-4.49500309e-31 -1.62223509e-30 -3.14073934e-31]
[ 6.62724815e-31 5.07128554e-31 1.61359085e-30]
[-4.37974660e-31 -1.46952024e-30 2.60479666e-30]
[ 2.30512979e-31 5.99333745e-31 -3.22718171e-31]
[ 6.22385043e-31 -3.02548285e-32 7.37641533e-31]
[-1.61359085e-31 1.27502492e-31 -1.57901391e-30]
[ 8.12558251e-31 1.24477009e-30 -8.58660847e-31]
[ 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]]
stress = [-1.73439028e-14 -1.73439028e-14 -1.73439028e-14 -6.16661529e-31
2.61057902e-34 7.94561772e-53]
energy per atom = -4.124958847767533
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0