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:
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002
==== 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 16:04:08 -50.383762 0.946210
BFGS: 1 16:04:08 -50.432950 0.781323
BFGS: 2 16:04:08 -50.539340 0.195937
BFGS: 3 16:04:08 -50.550868 0.171928
BFGS: 4 16:04:09 -50.553411 0.158801
BFGS: 5 16:04:09 -50.563763 0.130860
BFGS: 6 16:04:09 -50.567187 0.122667
BFGS: 7 16:04:09 -50.568765 0.121062
BFGS: 8 16:04:09 -50.569983 0.120016
BFGS: 9 16:04:09 -50.573016 0.113974
BFGS: 10 16:04:09 -50.578237 0.143381
BFGS: 11 16:04:10 -50.584013 0.145941
BFGS: 12 16:04:10 -50.588874 0.089267
BFGS: 13 16:04:10 -50.590311 0.031308
BFGS: 14 16:04:10 -50.590451 0.025334
BFGS: 15 16:04:10 -50.590477 0.021738
BFGS: 16 16:04:10 -50.590514 0.017396
BFGS: 17 16:04:10 -50.590578 0.011538
BFGS: 18 16:04:10 -50.590633 0.007392
BFGS: 19 16:04:10 -50.590656 0.007817
BFGS: 20 16:04:11 -50.590660 0.006390
BFGS: 21 16:04:11 -50.590661 0.005558
BFGS: 22 16:04:11 -50.590664 0.005124
BFGS: 23 16:04:11 -50.590669 0.005830
BFGS: 24 16:04:11 -50.590679 0.005427
BFGS: 25 16:04:11 -50.590687 0.003188
BFGS: 26 16:04:11 -50.590690 0.001122
BFGS: 27 16:04:12 -50.590691 0.000219
BFGS: 28 16:04:12 -50.590691 0.000013
BFGS: 29 16:04:12 -50.590691 0.000001
BFGS: 30 16:04:13 -50.590691 0.000000
BFGS: 31 16:04:13 -50.590691 0.000000
Minimization converged after 31 steps.
Maximum force component: 1.4433040704427138e-09 eV/Angstrom
Maximum stress component: 5.794241657729633e-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 0.00000000e+00 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[6.67052544e-01 3.52649740e-37 1.19018097e-37]
[3.32947456e-01 0.00000000e+00 5.09872110e-37]
[1.67052544e-01 5.00000000e-01 0.00000000e+00]
[8.32947456e-01 5.00000000e-01 1.09688458e-36]
[8.35335721e-01 0.00000000e+00 5.00000000e-01]
[1.64664279e-01 5.19938141e-37 5.00000000e-01]
[3.35335721e-01 5.00000000e-01 5.00000000e-01]
[6.64664279e-01 5.00000000e-01 5.00000000e-01]]
cellpar = Cell([[12.088217808300389, 2.763750102487683e-36, 0.0], [-5.541092379679562e-37, 4.043125353013156, 0.0], [0.0, 0.0, 4.046139370061111]])
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]
[ 1.44330407e-09 -4.98353676e-32 0.00000000e+00]
[-1.44330407e-09 4.98353676e-32 0.00000000e+00]
[ 1.44330407e-09 3.29985101e-46 0.00000000e+00]
[-1.44330407e-09 -3.29985101e-46 3.11703239e-33]
[ 2.33170129e-10 5.33100891e-47 -1.24681296e-32]
[-2.33170129e-10 -5.33100891e-47 2.49362591e-32]
[ 2.33170129e-10 5.33100891e-47 -1.55851619e-32]
[-2.33170129e-10 -5.33100891e-47 2.49362591e-32]]
stress = [2.57798391e-11 5.27054540e-11 5.79424166e-11 0.00000000e+00
0.00000000e+00 2.72506000e-48]
energy per atom = -4.215890895178753
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0