element(s):
['Fe']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
3
Parameter values for parameter set 0:
['3.7691']
Parameter values for parameter set 1:
['3.449']
Parameter values for parameter set 2:
['3.6011']
model name:
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe']
representative atom coordinates = [[0 0 0]]
spacegroup = 225
cell = [[3.7691, 0, 0], [0, 3.7691, 0], [0, 0, 3.7691]]
=========================================
Step Time Energy fmax
BFGS: 0 15:11:41 -17.074805 1.698601
BFGS: 1 15:11:41 -17.189489 1.455189
BFGS: 2 15:11:41 -17.373676 1.014629
BFGS: 3 15:11:41 -17.497567 0.648675
BFGS: 4 15:11:41 -17.572356 0.354023
BFGS: 5 15:11:41 -17.599915 0.024024
BFGS: 6 15:11:41 -17.599990 0.008193
BFGS: 7 15:11:41 -17.600000 0.000133
BFGS: 8 15:11:42 -17.600000 0.000001
BFGS: 9 15:11:42 -17.600000 0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.534209155524203e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0. 0. 0. ]
[0. 0.5 0.5]
[0.5 0. 0.5]
[0.5 0.5 0. ]]
cellpar = Cell([[3.5600000561654865, 6.82093961827746e-33, -1.0550749001307256e-34], [7.444289169147659e-33, 3.560000056165487, 1.0133502429044934e-17], [-3.5748098539507944e-34, 1.0133502429044932e-17, 3.560000056165487]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [ 5.53420916e-12 5.53420916e-12 5.53420916e-12 -2.42216129e-29
-2.53273193e-36 3.08780695e-53]
energy per atom = -4.39999993039239
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe']
representative atom coordinates = [[0 0 0]]
spacegroup = 225
cell = [[3.449, 0, 0], [0, 3.449, 0], [0, 0, 3.449]]
=========================================
Step Time Energy fmax
BFGS: 0 15:11:43 -17.220702 2.524124
BFGS: 1 15:11:43 -17.435126 1.469392
BFGS: 2 15:11:43 -17.572620 0.467708
BFGS: 3 15:11:43 -17.594915 0.182315
BFGS: 4 15:11:43 -17.599750 0.038081
BFGS: 5 15:11:43 -17.599997 0.004015
BFGS: 6 15:11:43 -17.600000 0.000104
BFGS: 7 15:11:43 -17.600000 0.000000
BFGS: 8 15:11:43 -17.600000 0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.3605015719645844e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0. 0. 0. ]
[0. 0.5 0.5]
[0.5 0. 0.5]
[0.5 0.5 0. ]]
cellpar = Cell([[3.560000056156634, 1.928594012722353e-32, -1.946663570039308e-33], [1.9055178891431242e-32, 3.560000056156634, 5.112257816731054e-19], [-3.759062968180908e-34, 5.112257816731044e-19, 3.560000056156634]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-2.36050157e-12 -2.36050157e-12 -2.36050157e-12 3.34529424e-29
1.48247540e-61 -1.79783745e-60]
energy per atom = -4.399999930392397
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe']
representative atom coordinates = [[0 0 0]]
spacegroup = 225
cell = [[3.6011, 0, 0], [0, 3.6011, 0], [0, 0, 3.6011]]
=========================================
Step Time Energy fmax
BFGS: 0 15:11:44 -17.576488 0.315433
BFGS: 1 15:11:45 -17.580585 0.290429
BFGS: 2 15:11:45 -17.598883 0.085631
BFGS: 3 15:11:45 -17.599913 0.022793
BFGS: 4 15:11:45 -17.599999 0.001265
BFGS: 5 15:11:45 -17.600000 0.000022
BFGS: 6 15:11:45 -17.600000 0.000000
BFGS: 7 15:11:45 -17.600000 0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.6301151012040103e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[3.84397615e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[3.5600000561593097, -4.5903825268755074e-32, 7.252863364820256e-33], [-1.5434617374604607e-32, 3.5600000561593097, -6.213869529428749e-19], [2.302026549809105e-33, -6.213869529428766e-19, 3.5600000561593097]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [2.63011510e-14 2.63011510e-14 2.63011510e-14 4.62847340e-31
1.39526164e-62 5.64312321e-63]
energy per atom = -4.399999930392357
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0