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_ZhouFosterSills_2018_FeNiCr__MO_036303866285_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 16:58:03 -16.860857 1.2045
BFGS: 1 16:58:03 -16.919176 1.0549
BFGS: 2 16:58:03 -17.045408 0.6335
BFGS: 3 16:58:03 -17.111056 0.2384
BFGS: 4 16:58:03 -17.120825 0.0275
BFGS: 5 16:58:03 -17.120946 0.0014
BFGS: 6 16:58:03 -17.120947 0.0000
BFGS: 7 16:58:03 -17.120947 0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.4897906626055665e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[7.53343907e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 2.12047459e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[3.63301679197712, 1.3745779394338218e-32, -4.131897609235211e-34], [1.9960246689980473e-32, 3.63301679197712, 9.974098381319118e-18], [-9.850761416580972e-34, 9.974098381319115e-18, 3.63301679197712]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-1.48979066e-10 -1.48979066e-10 -1.48979066e-10 3.17541483e-27
3.89111806e-35 -3.03122246e-52]
energy per atom = -4.2802366589080405
===============================================
==== 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 16:58:05 -16.396843 2.6401
BFGS: 1 16:58:05 -16.658462 1.9993
BFGS: 2 16:58:05 -16.902581 1.2778
BFGS: 3 16:58:05 -17.047790 0.6803
BFGS: 4 16:58:05 -17.113071 0.2076
BFGS: 5 16:58:05 -17.120785 0.0290
BFGS: 6 16:58:05 -17.120946 0.0013
BFGS: 7 16:58:05 -17.120947 0.0000
BFGS: 8 16:58:05 -17.120947 0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.9112582504001192e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
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 2.12047459e-34]]
cellpar = Cell([[3.633016791923479, -1.0187709010393625e-32, -8.981935989593336e-33], [-2.8573464656593896e-32, 3.633016791923479, -9.650549706636667e-18], [7.147294848055312e-33, -9.650549706636682e-18, 3.633016791923479]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-1.91125825e-10 -1.91125825e-10 -1.91125825e-10 -7.52390586e-27
6.80945660e-35 1.35137902e-51]
energy per atom = -4.280236658908006
===============================================
==== 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 16:58:06 -17.104368 0.3193
BFGS: 1 16:58:06 -17.108436 0.2756
BFGS: 2 16:58:06 -17.120889 0.0180
BFGS: 3 16:58:06 -17.120946 0.0010
BFGS: 4 16:58:06 -17.120947 0.0000
BFGS: 5 16:58:06 -17.120947 0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.185467566705712e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[2.35419971e-50 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([[3.633016792088005, 8.48784958266643e-34, -1.5499919900143537e-33], [-6.367199091517501e-34, 3.633016792088005, 2.436732003026484e-20], [1.0959533217032386e-33, 2.4367320030264517e-20, 3.633016792088005]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-6.18546757e-11 -6.18546757e-11 -6.18546757e-11 9.55394924e-27
1.08951306e-33 -2.10131815e-49]
energy per atom = -4.280236658908004
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0