[Wannier] bands problem in example5 "diamond"

[Arash A Mostofi]

Dear Joseph

As Nicola mentions, the UNK file is obtained from the underlying 
electronic structure calculation. In the case of PWscf, the 
post-processing code pw2wannier90.x is able to write this file. You first 
need to do a self-consistent calculation, then run the post-processing 
code pw2wannier90.x (with the "write_unk" flag set to "true" in its input 
file).

If you are able to download the latest cvs version of PWscf, the 
examples directory contains a subdirectory called WAN90_example which 
shows how PWscf and Wannier90 are interfaced.

Cheers

Arash

On Thu, 29 Mar 2007, Nicola Marzari wrote:

>
>>      another case,      I added      wannier_plot=true
>> in the example 7. and got the following message at the
>> bottom of "silane.wout"
>>  Exiting.......
>>  plot_wannier: file UNK00001.1  not found
>> 
>> In this case I guess I should make one UNK00001.1, but
>> I don't know how to make one for this case. Is there
>> any thing in the wannier90 which can produce that
>> file?
>> 
>
>
> Hi Joseph,
>
> it's explained in the user guide, 7.15 . UNK... are file generated
> by your own electronic structure code, containing the |unk> orbitals.
>
> Arash, Jonathan - I presume that even if one uses PWSCF, one has to
> write a small script that produces the UNK... files, correct ?
>
> 				nicola
>
> ---------------------------------------------------------------------
> Prof Nicola Marzari   Department of Materials Science and Engineering
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