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

[Vasilios Passias]

Dear ASE-users,

I want to produce a periodic Na3Bi structure along the (100) direction. I
thought of using the following functions and commands:

















*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*





*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) *
* )*

*Na3Bi_crystal_100 = surface(test_Na3Bi, (1, 0, 0),periodic = True)*


The function surface gives me the following error:

"  TypeError: surface() got an unexpected keyword argument 'periodic'.  "

Can the function *surface *even produce a periodic Na3Bi (100) structure?
Or should I use a different function?

Thank you.
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