[Wannier] UNK files

[Nicola Marzari]

Thanks Arash!

And I suppose one could hack the code a little bit to go e.g. to a
3x coarser grid, etc... - the unk are just for visualization,
so writing them on a coarser mesh does not change anything in the
wannierization (and even on their plots - on that coarser mesh the
displayed wfs would be identical to those calculated with the finer
unk).

One thought re the previous question - i.e. if one could write out more
info on the WF orbitals. This could be a nice project for e.g. a master
student, to make sure that the code calculates/writes the matrix elements
of x^2, xy, xz, etc... so that one can project on the spherical harmonics,
at least up to l=2:
https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics

			nicola



On 30/10/2016 11:08, Mostofi, Arash wrote:
> Dear Riemann,
> I am guessing, but one reason could be that the pw2wannier90 calculation
> did not run to completion, either because your calculation ran out of
> time or disk space. You will know whether it completed by looking at the
> pw2wan output file, which should end with a statement along the lines of
> “*** Stop pp”. One way to save on disk space is to set reduce_unk = true
> in the pw2wan input file. This writes the wave functions (UNK files) on
> an 2x coarser grid in each dimension, resulting in an 8x saving on file
> size.
> Best wishes,
> Arash
>

-- 
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project