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 <[email protected]> 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 > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
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