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:
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_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 15:15:14 -6.844451 1.593246
BFGS: 1 15:15:15 -6.950748 1.517931
BFGS: 2 15:15:15 -7.163001 1.298821
BFGS: 3 15:15:15 -7.335890 0.989471
BFGS: 4 15:15:15 -7.454108 0.565063
BFGS: 5 15:15:15 -7.498067 0.006373
BFGS: 6 15:15:16 -7.498071 0.000942
BFGS: 7 15:15:16 -7.498071 0.000001
BFGS: 8 15:15:16 -7.498071 0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.1660291842076936e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[1.35152852e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.73134033e-33]]
cellpar = Cell([[3.559655894891234, 1.1107981028353053e-34, -5.555188689362312e-33], [1.1884683398882424e-34, 3.559655894891234, 4.175476615850651e-17], [7.623360391254429e-33, 4.175476615850653e-17, 3.559655894891234]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-2.16602918e-11 -2.16602918e-11 -2.16602918e-11 5.46160823e-27
1.01328868e-35 -1.14899729e-51]
energy per atom = -1.8745178130924505
===============================================
==== 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 15:15:19 -7.161812 1.933548
BFGS: 1 15:15:19 -7.300226 1.417941
BFGS: 2 15:15:19 -7.451887 0.633282
BFGS: 3 15:15:19 -7.496274 0.116703
BFGS: 4 15:15:20 -7.498046 0.013662
BFGS: 5 15:15:20 -7.498071 0.000357
BFGS: 6 15:15:20 -7.498071 0.000001
BFGS: 7 15:15:20 -7.498071 0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.688692736670405e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[7.20815213e-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([[3.559655894902372, 1.4276850395445225e-33, 3.210436244640146e-33], [-7.5259535719873735e-34, 3.559655894902372, 8.924403739482291e-19], [3.338491771267784e-33, 8.924403739482105e-19, 3.559655894902372]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-8.68869274e-12 -8.68869274e-12 -8.68869274e-12 -3.23011035e-27
2.02657736e-35 -6.29822635e-53]
energy per atom = -1.8745178130924485
===============================================
==== 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 15:15:23 -7.463028 0.486985
BFGS: 1 15:15:23 -7.472509 0.421097
BFGS: 2 15:15:23 -7.497546 0.065338
BFGS: 3 15:15:24 -7.498065 0.007016
BFGS: 4 15:15:24 -7.498071 0.000101
BFGS: 5 15:15:24 -7.498071 0.000000
BFGS: 6 15:15:24 -7.498071 0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.1455889553970854e-13 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 1.35260964e-35]]
cellpar = Cell([[3.559655894910103, 2.8799726777304406e-34, -1.2329809667004634e-32], [-1.0587554083064145e-34, 3.559655894910103, -4.866417865722749e-19], [-7.262385430616893e-33, -4.866417865722813e-19, 3.559655894910103]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [ 3.14558896e-13 3.14558896e-13 3.14558896e-13 -7.16508108e-29
-8.10630945e-35 2.74128354e-50]
energy per atom = -1.8745178130924485
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0