[ase-users] Creating a periodic Na3Bi (100) structure.

[Punit Kumar]

On Wed, 22 Jan 2020 at 00:20, Vasilios Passias via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Dear ASE-users,
>
> I want to produce a periodic Na3Bi structure along the (100) direction. I
> thought of using the following functions and commands:
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> *from ase.build import bulk, surface,find_optimal_cell_shape from
> ase.build import make_supercellfrom ase.visualize import view from
> ase.spacegroup import crystal from ase.geometry import get_angles from
> ase.io <http://ase.io> import write  import numpy as np from numpy.linalg
> import norm, solveimport mathfrom ase.dft.kpoints import
> get_special_points, bandpath, ibz_pointsa = 5.448c = 9.655two_thirds =
> 2/3one_third = 1/3*
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> *test_Na3Bi = crystal(  ('Na','Na','Bi'),
> basis=[(0.0,0.0,0.25),(one_third,two_thirds,0.583),(one_third,two_thirds,0.25)],
> spacegroup =194,   cellpar=[a,a,c,90,90,120],  size=(1,1,1),  pbc=(1,1,1) *
> * )*
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Here one thing I want to point out that in 'crystal' function the default
value of pbc is True. So there is no need to use pbc=(1,1,1).

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> *Na3Bi_crystal_100 = surface(test_Na3Bi, (1, 0, 0),periodic = True)*
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 Try
  Na3Bi_crystal_100.pbc = (True,True,True)
to get pbc in all direction.

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> The function surface gives me the following error:
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> "  TypeError: surface() got an unexpected keyword argument 'periodic'.  "
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> Can the function *surface *even produce a periodic Na3Bi (100)
> structure?  Or should I use a different function?
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> Thank you.
>
>
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