element(s):
['Al', 'Ti']
AFLOW prototype label:
A2B_oC12_65_acg_h
Parameter names:
['a', 'b/a', 'c/a', 'x3', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.1779', '0.32459619', '0.33577218', '0.67226996', '0.84252523']
model name:
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Al', 'Ti']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0. 0.5 ]
[0.67226996 0. 0. ]
[0.84252523 0. 0.5 ]]
spacegroup = 65
cell = [[12.1779, 0, 0], [0, 3.9529, 0], [0, 0, 4.089]]
=========================================
Step Time Energy fmax
BFGS: 0 09:49:36 -48.467842 1.2042
BFGS: 1 09:49:36 -48.560116 0.9934
BFGS: 2 09:49:36 -48.739601 0.6021
BFGS: 3 09:49:36 -48.790332 0.5077
BFGS: 4 09:49:36 -48.812782 0.4633
BFGS: 5 09:49:36 -48.869725 0.3202
BFGS: 6 09:49:36 -48.901441 0.1660
BFGS: 7 09:49:36 -48.905010 0.1265
BFGS: 8 09:49:36 -48.905970 0.1242
BFGS: 9 09:49:36 -48.906819 0.1198
BFGS: 10 09:49:36 -48.908940 0.0985
BFGS: 11 09:49:36 -48.911917 0.1191
BFGS: 12 09:49:36 -48.914896 0.1008
BFGS: 13 09:49:36 -48.916583 0.0798
BFGS: 14 09:49:36 -48.917594 0.0749
BFGS: 15 09:49:36 -48.918620 0.0599
BFGS: 16 09:49:36 -48.919617 0.0420
BFGS: 17 09:49:36 -48.920101 0.0233
BFGS: 18 09:49:36 -48.920188 0.0049
BFGS: 19 09:49:36 -48.920193 0.0025
BFGS: 20 09:49:36 -48.920193 0.0022
BFGS: 21 09:49:36 -48.920193 0.0019
BFGS: 22 09:49:36 -48.920194 0.0017
BFGS: 23 09:49:36 -48.920195 0.0017
BFGS: 24 09:49:36 -48.920197 0.0014
BFGS: 25 09:49:36 -48.920198 0.0008
BFGS: 26 09:49:36 -48.920198 0.0002
BFGS: 27 09:49:36 -48.920198 0.0000
BFGS: 28 09:49:36 -48.920198 0.0000
BFGS: 29 09:49:36 -48.920198 0.0000
BFGS: 30 09:49:36 -48.920198 0.0000
Minimization converged after 30 steps.
Maximum force component: 1.4689633728165454e-09 eV/Angstrom
Maximum stress component: 9.709010157570778e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 1.27033189e-52 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[6.66753040e-01 0.00000000e+00 2.23415100e-36]
[3.33246960e-01 0.00000000e+00 0.00000000e+00]
[1.66753040e-01 5.00000000e-01 1.68577811e-36]
[8.33246960e-01 5.00000000e-01 0.00000000e+00]
[8.33243573e-01 0.00000000e+00 5.00000000e-01]
[1.66756427e-01 0.00000000e+00 5.00000000e-01]
[3.33243573e-01 5.00000000e-01 5.00000000e-01]
[6.66756427e-01 5.00000000e-01 5.00000000e-01]]
cellpar = Cell([[11.852289110924474, 2.5826598962070853e-38, 0.0], [1.739437093595717e-36, 3.9449799572047533, 0.0], [0.0, 0.0, 4.022728209891716]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.46896337e-09 3.20092832e-48 0.00000000e+00]
[-1.46896337e-09 -3.20092832e-48 0.00000000e+00]
[ 1.46896337e-09 3.20092832e-48 0.00000000e+00]
[-1.46896337e-09 -3.20092832e-48 0.00000000e+00]
[ 6.96730876e-10 1.51820368e-48 0.00000000e+00]
[-6.96730876e-10 -1.51820368e-48 0.00000000e+00]
[ 6.96730876e-10 1.51820368e-48 0.00000000e+00]
[-6.96730876e-10 -1.51820368e-48 0.00000000e+00]]
stress = [4.75524880e-11 3.79476633e-11 9.70901016e-11 0.00000000e+00
0.00000000e+00 5.27234010e-34]
energy per atom = -4.076683153486274
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0