[QE-developers] Modified files for magnetization, ?==?utf-8?q? paw, lda+U

[Paolo Giannozzi]

It can be done, but not without a piece of documentation/example/whatever
explaining how to use this feature

Paolo

On Wed, Sep 9, 2020 at 9:13 AM Antoine Jay <ajay at laas.fr> wrote:

> Dear developers,
>
> Please find in attachment light modifications of PW/remove_atomic_rho.f90
> and PW/potinit.f90 files.
> They allow to use input_drho and output_drho in combination with nspin>1,
> paw, lda+U.
> Note that their optimal use must be done while using startingpot='file'
> that call read_scf and read the separated files as paw.txt or occup.txt.
>
> Could you please change the acutal files by these new ones in the future
> 6.7 version?
>
> Thank you very much
>
> Antoine Jay
> LAAS-CNRS
> Toulouse France
>
>   _______________________________________________
> developers mailing list
> developers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/developers
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20200909/ea1d437a/attachment.html>