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

[Ask Hjorth Larsen]

Am Mi., 22. Jan. 2020 um 14:08 Uhr schrieb Punit Kumar via ase-users
<ase-users at listserv.fysik.dtu.dk>:
>
>
> 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:
>>
>> from ase.build import bulk, surface,find_optimal_cell_shape
>> from ase.build import make_supercell
>> from ase.visualize import view
>> from ase.spacegroup import crystal
>> from ase.geometry import get_angles
>> from ase.io import write
>> import numpy as np
>> from numpy.linalg import norm, solve
>> import math
>> from ase.dft.kpoints import get_special_points, bandpath, ibz_points
>>
>> a = 5.448
>> c = 9.655
>> two_thirds = 2/3
>> one_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)
>>  )
>
> 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).
>>
>>
>> Na3Bi_crystal_100 = surface(test_Na3Bi, (1, 0, 0),periodic = True)
>
>  Try
>   Na3Bi_crystal_100.pbc = (True,True,True)
> to get pbc in all direction.
>>
>>
>>
>>
>> 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?

The surface() function accepts periodic=True in more recent versions.
Maybe update.

Best regards
Ask