[Wannier] PW+W90 spin polarized calculations

[Jonathan Yates]

> once i re-run W90 as:
>
> /work/aha/giovanne/ESPRESSO/espresso-4.0.5/W90/wannier90.x FeSe_up
>
> i get the following error:
>
> ---------------------------------------------------------------------------------------
> Found a mismatch in FeSe_up.eig
> Wanted band  : 1 found band  : 21
> Wanted kpoint: 2 found kpoint: 1


Gianluca,

  I have to admit I'm a bit confused by this error. From your input  
files I don't see anything wrong - and I repeated your calculation  
(reducing the number of planwaves and kpoints to speed things up) and  
didn't reproduce the problem.

Here are a few things to check:

After running wannier90 with the -pp option the nnkp file is created.  
Towards the end it should report
  begin exclude_bands
   60
...

So you have 80 bands in your calculation, but 60 are excluded from the  
calculation of the overlaps.

After running pw2wannier90 the head of the amn file should read
   Created on 24Feb2010 at 22:44:33
           20           8          20
  #bands #kpoints (8 in my case) and #projections

And in the eig file
     1    1    5.863971456939
     2    1    6.677551952837
     3    1    6.806925448330
where the first number is band (1-20) the second is kpoint, and the  
final one band energy.


My tests were done with the latest releases of wannier90 (1.2) and  
pwscf (4.1.2). But I'm not aware of any changes that might cause the  
problem you describe. (still worth upgrading if you use older versions).

One suggestion is to try to make a small test case that reproduces the  
problem. Then you can quickly try it out with other versions of the  
code (or send it to the developers in you get stuck - we appreciate  
small test cases!).


  Jonathan


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Department of Materials, University of Oxford, Parks Road, Oxford, OX1  
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