[Wien] creating a supercell

[Laurence Marks]

I will recommend https://doi.org/10.1016/j.surfrep.2018.08.001 . For oxides
it is not so easy!

On Fri, Oct 19, 2018 at 3:36 PM shaymlal dayananda <kcsdayananda at yahoo.com>
wrote:

> Dear Prof. L. Marks
>
> Thank you very much for quick response.
>
> This is a (semiconductor) oxide. Can you please let me know the correct
> way I have to follow to create this structure with vaccuum,? any code, etc.?
>
> My target is calculating the "work function".
>
> Thank you in advance
>
> Daya
>
>
>
> On Friday, October 19, 2018 2:25 PM, Laurence Marks <
> L-marks at northwestern.edu> wrote:
>
>
> 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 <http://muri4d.numis.northwestern.edu/>
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=D3_31Anui6GQufT_Dn_g0ABCztXiXRw8P9wmXo9XcR0&s=HKwu58hTSfrqwhG3TVAPZKcMaR03RgchWDQdk0hM0_8&e=>
> Co-Editor, Acta Cryst A
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=D3_31Anui6GQufT_Dn_g0ABCztXiXRw8P9wmXo9XcR0&s=0E6ZrxrfbsVflAyJzJfw5rnmVE6zyZaYwBoT6abR804&e=>
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=D3_31Anui6GQufT_Dn_g0ABCztXiXRw8P9wmXo9XcR0&s=6jYPurl2F2cJuMIl5NvLKCLHIPvUfS5yfPiSQBBZtZA&e=>
>
>
>

-- 
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20181019/80bd0f25/attachment.html>