[QE-users] pw_export

[Zahra Torbatian]

Dear Andrea,

Thank you for your attention.
I can't download the source of  WanT code, I think there is a  problem
about it.

In addition to pw_export,  I used iotk tool and  I have plane wave
coefficients and eigenvalues in xml format. But I have the previous
problem. How  the G vectors are generated and which of them are chosen and
finally the coefficients are written according them?

If I find the answer of this question, my problem will be solved.

In  previous posts, you had suggested using the qexml library. I found this
library in ~/QE/Modules, but I don't know how can use it.

Thanks again
Zahra

On Fri, Jul 6, 2018 at 4:05 PM, Andrea Ferretti <andrea.ferretti at unimore.it>
wrote:

>
>
> Dear Zahra,
>
> the pw_export format is read eg in WanT (www.wannier-transport.org).
> If you download any recent version, and grep for routine starting with
>
> qexpt_  in want/src/wannier/*f90
>
> you'll see how grids are read (in particular see ggrids.f90 and
> wfc_data.f90)
>
> Sources of the qexpt library (readin pw_export data) can be found in
> want/src/baselib/qexpt.f90
>
> hope it helps
> Andrea
>
>
>
>> I used pw_export to obtain wavefunction. The coefficients of
>> wavefunctions in k-space were written in wfc.* files.
>>
>> But I'm confused about grid.* files. In fact I want to find the G vectors
>> ( of grid.* files) that the wavefunction
>> coefficients are written corresponding them.
>>
>> I will be very appreciated if any one can explain more about them.
>>
>>
>> -------------------------
>> Zahra
>> IPM, Tehran, Iran
>>
>>
>>
>>
>>
> --
> Andrea Ferretti, PhD
> S3 Center, Istituto N
> <https://maps.google.com/?q=r,+Istituto+N&entry=gmail&source=g>anoscienze,
> CNR
> via Campi 213/A, 41125, Modena, Italy
> Tel: +39 059 2055322;  Skype: andrea_ferretti
> URL: http://www.nano.cnr.it
>
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