[QE-users] Vanderbilt Pseudopotential generation issue

[Dr. K. C. Bhamu]

Dear Dr. Andrii
I do not find   vdb2upf.x and uspp2upf.x  in upftools dir.
$QE/upftools]$ ls
how_to_fix_upf.md  README


Regards
Bhamu

On Mon, Dec 14, 2020 at 11:14 PM Andrii Shyichuk via users <
users at lists.quantum-espresso.org> wrote:

> Dear Dr Bhamu,
>
> You should have a upftools folder in your QE directory.
> There must be vdb2upf.x and uspp2upf.x in there, one of them should do.
>
> Best regards.
> Andrii Shyichuk, University of Wrocław
>
> W dniu 2020-12-14 15:12, Dr. K. C. Bhamu napisał:
>
> Dear QE users
> I wanted to use the Vanderbilt Pseudopotential for my Ni based slab as
> these are already used [1].
> I have downloaded [2] the tar file and followed the instructions to
> generate the PPs for Ni.
> I got the unformatted PP (binary format) for Ni in Pot dir.
> Now I need to use the reform.f program (from utility dir) to make them in
> a usable format.
> On top of this file, I see, I should define F77 but in the whole file, I
> could not find where to define the F77.
>
> Could someone please help me with this? How can I convert this binary
> format of the Ni PP to uspp?
>
> [1]. https://journals.aps.org/prb/pdf/10.1103/PhysRevB.101.195401
> <https://journals.aps.org/prb/pdf/10.1103/PhysRevB.101.195401>
> [2]. http://www.physics.rutgers.edu/~dhv/uspp/#DOWNLOAD
>
> I use ifort2020 and I usually use below for the QE compilation.
>
>  FOPTS= -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
> -assume buffered_io -I$(MKLROOT)/include
>
>
>
> Thank you very much
> K.C. Bhamu
> University of Ulsan
> ROK
>
>
>
>
>
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