[QE-users] Vanderbilt Pseudopotential generation issue

[Paolo Giannozzi]

All available pseudopotential converters, including the one from David
Vanderbilt's code in "formatted" form, have been merged into a new code
'upflib/upfconv.x' since v.6.6. The converter from "unformatted" form was
deleted because 1) useless, and 2) dangerous: fortran unformatted files are
not portable. It is however still available in QE v. 6.5 and earlier, or
can be easily reconstructed by modifying upflib/read_uspp.f90 (search for
"!unf").
Otherwise, you may format the binary file using the provided "reform.f"
code, whose compilation does not require anything more complex than
defining F77=ifort or something like that.

I am quite sure that there are several UPF files for Ni, generated with
David Vanderbilt's code, in the QE web site and likely in other sites as
well.

Paolo

On Tue, Dec 15, 2020 at 7:16 AM Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:

> 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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>>
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-- 
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
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