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_SunZhangMendelev_2022_Fe__MO_044341472608_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 -15.113000 1.1259
BFGS: 1 16:58:03 -15.169340 1.2024
BFGS: 2 16:58:03 -15.355117 1.2257
BFGS: 3 16:58:03 -15.521523 0.9381
BFGS: 4 16:58:03 -15.619069 0.3007
BFGS: 5 16:58:03 -15.626076 0.1079
BFGS: 6 16:58:03 -15.627059 0.0026
BFGS: 7 16:58:04 -15.627059 0.0000
BFGS: 8 16:58:04 -15.627059 0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.004421204032132e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[8.67848978e-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([[3.9420900587865564, -2.2430230503364836e-33, -3.913104856300872e-34], [4.819045792005657e-33, 3.9420900587865564, 7.548133772699476e-18], [3.6157493541007084e-33, 7.548133772699472e-18, 3.9420900587865564]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [ 8.00442120e-11 8.00442120e-11 8.00442120e-11 -2.10927065e-26
-4.54421460e-35 1.19492477e-50]
energy per atom = -3.906764856683412
===============================================
==== 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 -15.947016 0.4704
BFGS: 1 16:58:05 -15.955084 0.3292
BFGS: 2 16:58:05 -15.962603 0.0113
BFGS: 3 16:58:05 -15.962612 0.0002
BFGS: 4 16:58:05 -15.962612 0.0000
BFGS: 5 16:58:05 -15.962612 0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.9282749778533996e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[1.14698317e-48 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.75460360e-36 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[3.4301372067702642, 4.791981906062194e-33, -1.1840271863806988e-32], [-2.3949020501842048e-33, 3.4301372067702642, -7.153316251546762e-20], [-1.2402013959563348e-32, -7.153316251545863e-20, 3.4301372067702642]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-2.92827498e-14 -2.92827498e-14 -2.92827498e-14 6.47038904e-30
-7.09315742e-35 1.69650741e-50]
energy per atom = -3.9906530008385785
===============================================
==== 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 -15.179786 1.5252
BFGS: 1 16:58:06 -15.286597 1.7290
BFGS: 2 16:58:06 -15.560856 1.8380
BFGS: 3 16:58:06 -15.809694 1.3859
BFGS: 4 16:58:06 -15.950927 0.4266
BFGS: 5 16:58:07 -15.961998 0.0993
BFGS: 6 16:58:07 -15.962612 0.0018
BFGS: 7 16:58:07 -15.962612 0.0000
BFGS: 8 16:58:07 -15.962612 0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.1746383035498225e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
[0.0000000e+00 5.0000000e-01 5.0000000e-01]
[5.0000000e-01 2.2458926e-34 5.0000000e-01]
[5.0000000e-01 5.0000000e-01 1.1229463e-34]]
cellpar = Cell([[3.430137206761649, -8.648476560542239e-33, 1.9757712228005596e-32], [-3.7527570119017774e-32, 3.430137206761649, 6.2426769489490864e-18], [-1.1997426052322632e-33, 6.242676948949078e-18, 3.430137206761649]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-2.17463830e-11 -2.17463830e-11 -2.17463830e-11 4.21010348e-27
3.05551397e-34 -7.63640257e-50]
energy per atom = -3.990653000838607
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1