[Wien] creating a supercell

[Laurence Marks]

Is this a metal, single element compound or an oxide (insulator)? If it is
a compound probably none of the methods is right. Otherwise all are equally
right or wrong. (30 bohr seems to be anomalously large.)

On Fri, Oct 19, 2018 at 3:22 PM shaymlal dayananda <kcsdayananda at yahoo.com>
wrote:

> Dear developers and users
>
>
> I need to generate a supercell for a CYZ structure for workfunction
> calculation with WIEN2k 18.2.
> However "supercell" program in Wien2k does not support this group. Hence I
> found two other methods to create the supercell.
>
> one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom)
> with orthorhombic structure.Thus I thought to create a supercell of the
> size 1x3x1 and then to add 30 bohr vacuum to the y-axis direction.
>
> In the second method, by using METADISE code, I can create a surface along
> 010 and then the supercell based on that and add the vacuum.
>
> I felt that VESTA method is easy to do. But I am bit hesitated if I am has
> a wrong structure with VESTA (missing symmetry or anything).
>
> Can someone please let me know, if you know, which is the correct way? or
> what is wrong with VESTA method?
>
> I am waiting for your answer to continue my calculation
>
> Thank you for your valuable comments
>
> Daya
>
>
>

-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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