[Wien] Mapping primitive cell reciprocal vectors to the conventional cell

[Yue-Wen Fang]

Dear Priyanka,

I think what you want to do can all be done by using the tool Xcrysden
which can read the WIEN2k struct files.

In the menu of "Display", you can choose primitive cell or conventional
cell based on your requirements. Besides, you can use the menu "Tools" to
determine the k-path.

Plz have a try and play with it!

Bests
Fang


2015-10-30 20:50 GMT+08:00 Priyanka Seth <priyanka.seth at polytechnique.edu>:

> Hello,
>
> I am trying to post-process/visualize my results outside WIEN2K and for
> this I need data on the k-mesh of the conventional unit cell. I understand
> from the manual and the mailing list that different structures use either
> conventional or primitive reciprocal lattice vectors. I am studying a
> structure with the space group '3139_I4/mmm' and based on a visualization
> of the full BZ, and it looks like the *klist* files use the primitive
> reciprocal lattice vectors despite the structure being 'B' which I
> understood uses a conventional reciprocal unit cell.
>
> I would like to know if there is any way
> 1) to ask WIEN2K to work in the conventional unit cell reciprocal basis?
> 2) to convert from my existing primitive cell *klist to a conventional
> cell *klist: I see that conv2prim converts a conventional struct to the
> primitive cell, is it possible to do the reverse for the reciprocal cell?
> 3) to access the matrices that I would need to do this transformation by
> hand?
>
> I think all I need is a mapping from the primitive to conventional cell k
> points. I am looking for ways to do this both within WIEN2K, if possible,
> or using external tools/software.
>
> Thank you in advance for your help,
> Priyanka Seth
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-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
East China Normal University  <http://english.ecnu.edu.cn/>
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