[Wannier] pw2wannier90.x: something wrong

[Jonathan Yates]

On 27 Jun 2012, at 20:13, Pedro Augusto F. P. Moreira wrote:

>   I am stil trying to use the pw2wannier90.x, but I have obtained the 
> following error:
> 
> --------------------------------------------------------------------------------------------
> At line 700 of file pw2wannier90.f90 (unit = 99, file = 'h2o.nnkp')
> Fortran runtime error: Bad integer for item 1 in list input
> --------------------------------------------------------------------------------------------
> 
>  Can anyone give a suggestion why this error is happening? My inputs 
> and output follow bellow.

Pedro,

 It seems that pw2wannier90 has a problem reading the nnkp file when no projections are defined. I'm surprised that we haven't spotted this before - anyhow we will fix pw2wannier90 and push the changes back to the QE developers.

Assuming you actually don't want to use projections, there are a couple of ways around this:

First, in your pw2wannier90 input file you should set compute_amn=.false.

Then either:

1- define some projections in the win file (even if you are not going to use them)
or
2- edit the nnkp file to read
begin projections
0
end projections

Both do the same job.


Jonathan


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