Problem with WANNIERIZE

[subho]

Dear EPW users,

I'm new to EPW and trying to learn it. As I was checking the examples I'm having some trouble with the "wannierize" part, as I'm not quite familiar with the "Wannier90" code. I'm consulting the Wannier90 docs, but it will be a great help if someone give me a brief description of the following input keywords (I'm using the input from EPW/examples/mgb2):

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nbndsub     =  5,
nbndskip    =  0

dis_froz_max= 8.8
proj(1)     = 'B:pz'
proj(2)     = 'f=0.5,1.0,0.5:s'
proj(3)     = 'f=0.0,0.5,0.5:s'
proj(4)     = 'f=0.5,0.5,0.5:s

'

On what basis I have to assign the values for "nbndsub" and "dis_froz_max" for any other system?

Best regards
Subhodip

[sponce]

Dear Subhodip,

You can see it as follow:
- nbnd is the number of band that you have in your nscf calculations, say 40
- nbndskip is the number of bands you skip from the bottom for the Wannierization, say 10
- nbndsub is the number of band you include in your Wannierization from the bottom, say 30.
In this example, the Wannierization will be done only on band 11-30.

- dis_froz_max is the energy window used for disentanglement. For an explanation of disentanglement, please refer to the Wannier doc.

Best,

Samuel

[subho]

Thank you Samuel.

[subho]

Dear Samuel,

I'm trying to perform a calculation with my system consulting MgB2 example, Wannier90 doc and what you have told. The job terminates without any error after writing the .epb files.

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     ===================================================================
     irreducible q point #   30
     ===================================================================

     Symmetries of small group of q:  4
          in addition sym. q -> -q+G:

     Number of q in the star =    1
     List of q in the star:
          1  -0.562508414  -0.746685321  -1.316479934
     dvanqq2      :    315.42s CPU    340.52s WALL (      65 calls)

        q(   64 ) = (  -0.5625084  -0.7466853  -1.3164799 )

     Writing epmatq on .epb files

What could be the probable reason for this?

Best regards
Subhodip