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

[Antoine Jay]

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

 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20200909/6f80a8af/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: remove_atomic_rho.f90
Type: text/x-fortran
Size: 1598 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20200909/6f80a8af/attachment-0002.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: potinit.f90
Type: text/x-fortran
Size: 10348 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20200909/6f80a8af/attachment-0003.bin>