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
Wien mailing list

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