[ase-users] Making orthorgonal 3x3x6 of Pt(111)

Kofi Oware Sarfo kowaresarfo at yahoo.com
Fri Jan 12 01:21:15 CET 2018


Hi,I would like to ask for some assistance with regards to  the making of a 3 x3x6 (x,y,z) orthogonal supercell of Pt(111) . I tried to make  it using the python script below but that yeilds an error that the y value must be an even number. Is there any other way possible  that I could make  this model in its orthogonal form?
from ase import *from ase.lattice.surface import *from ase.visualize import viewfrom ase.io import write

#create Pt(???) unit cellslab = fcc111('Pt',size=(3,3,6),a=3.98,vacuum=0,orthogonal=True)  # for PAW.52_PBE
view(slab)#write('Pts.POSCAR',slab)

regardsKofi Sarfo Oware
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