Nanotube input file in ASE
Dear AllFirst I excuse discuss it here,I have problem in making ZrS2 nanotube input file in ASE. When i run my result not trueI write my input file here , please help me about it
nanotube
from ase import *
from math import *
a= 3.772
c= 6.125
atoms = Atoms([Atom('Zr', (0, 0, 0)),
Atom('S', (1/3.,2/3.,0.26)),
Atom('S', (2/3.,1/3.,-0.26))])
cell = [(a,0,0),
(a/2,a*sqrt(3)/2,0),
(0,0,c)]
atoms.set_cell(cell,scale_atoms=True)
from ase.structure import nanotube
zrs2 = nanotube(6,6,8)
zrs2.numbers[::2] = 40
zrs2.numbers[1::2] = 16
zrs2.numbers[1::2]= 16
from ase.visualize import view
view(zrs2)
Thanks