[Wannier] error running GaAs case!

[Jonathan Yates]

On 30 Jun 2011, at 21:11, Nandan Tandon wrote:

> Hi,
> 
> I am newbie with the Wannier90 code.
> 
> The example01 for GaAs runs successfully and the four MLWF files are created.
> 
> In the situation where i run an SCF calculation with PWSCF and then
> use Wannier90
> to create the MLWF, i end up with an error:
> "At line 824 of file plot.F90
> Fortran runtime error: Bad integer for item 1 in list input".

Nandan,

 I think that if you remove following line from your win file
wvfn_formatted=.true.
 it will work fine. (note the large hint to this effect in the gaas.win file for example01).

The reason:
 the UNK files are usually written as fortran unformatted. When we wrote Wannier90 we wanted a way to have test cases with worrying about the 'endian-ness' of unformatted files. So we added an option to pw2wannier90 to write them out as formatted. The above line tells Wannier90 to read UNK as formatted (you can see that the UNK files in example01 are indeed regular ascii files). In regular runs pw2wannier90 will write the UNK as unformatted - hence you don't need the above line (ie wfvn_formatted=.false. is default)


Jonathan




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