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_BonnyCastinBullens_2013_FeW__MO_737567242631_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 15:16:47 -15.942870 0.425162
BFGS: 1 15:16:47 -15.950342 0.395115
BFGS: 2 15:16:47 -15.992745 0.179964
BFGS: 3 15:16:47 -16.006589 0.051423
BFGS: 4 15:16:47 -16.008141 0.008546
BFGS: 5 15:16:47 -16.008177 0.001341
BFGS: 6 15:16:47 -16.008178 0.000026
BFGS: 7 15:16:47 -16.008178 0.000000
BFGS: 8 15:16:47 -16.008178 0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.505575617677131e-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 1.31611391e-35 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[3.6583648409350347, -1.4026517445915573e-33, 7.466379335426723e-33], [-8.403668341107321e-34, 3.6583648409350347, 8.4696898668014e-19], [2.9760415950985513e-32, 8.469689866801203e-19, 3.6583648409350347]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-3.50557562e-13 -3.50557562e-13 -3.50557562e-13 2.40588420e-28
-1.79877345e-35 6.02975449e-51]
energy per atom = -4.002044591324709
===============================================
==== 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 15:16:49 -15.592291 1.254235
BFGS: 1 15:16:49 -15.657347 1.165214
BFGS: 2 15:16:49 -15.811491 0.881380
BFGS: 3 15:16:49 -15.919313 0.553656
BFGS: 4 15:16:49 -15.980506 0.274916
BFGS: 5 15:16:49 -16.005444 0.074596
BFGS: 6 15:16:49 -16.007975 0.019012
BFGS: 7 15:16:49 -16.008175 0.002374
BFGS: 8 15:16:49 -16.008178 0.000099
BFGS: 9 15:16:49 -16.008178 0.000001
BFGS: 10 15:16:49 -16.008178 0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1513013227520102e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[4.67577590e-50 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.71094809e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 2.03997656e-34]]
cellpar = Cell([[3.6583648408910228, 4.3237751281510424e-33, -1.2597871998189286e-33], [1.4500212876554067e-33, 3.6583648408910228, 4.255838684686567e-19], [1.1891885956888124e-33, 4.2558386846864924e-19, 3.6583648408910228]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-1.15130132e-11 -1.15130132e-11 -1.15130132e-11 2.59146589e-30
8.21992795e-61 -9.83401367e-61]
energy per atom = -4.002044591324685
===============================================
==== 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 15:16:50 -15.986991 0.245549
BFGS: 1 15:16:50 -15.989484 0.228340
BFGS: 2 15:16:50 -16.007376 0.040510
BFGS: 3 15:16:50 -16.008126 0.009899
BFGS: 4 15:16:50 -16.008178 0.000753
BFGS: 5 15:16:50 -16.008178 0.000016
BFGS: 6 15:16:50 -16.008178 0.000000
BFGS: 7 15:16:50 -16.008178 0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.963042538724431e-14 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([[3.658364840936064, -1.5040770951601423e-33, -6.322579186099372e-33], [-8.432793868256498e-34, 3.658364840936064, 1.9936167172081472e-19], [2.174940720345511e-33, 1.9936167172081588e-19, 3.658364840936064]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-8.96304254e-14 -8.96304254e-14 -8.96304254e-14 -5.80644864e-31
1.19918230e-36 1.82140593e-52]
energy per atom = -4.002044591324698
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0