[QE-users] Generating fractional charged hydrogen PPs

[dv009200 at fh-muenster.de]

Dear Felix,

a few months ago I had the same question. As you can read in the archive
entry posted from Paolo.
After generating pseudopotentials in the same way Paolo suggested I moved
on and tried the same procedure with the PSlibrary ld1.x input files for
hydrogen. I just simply replaced zed, config, zval and ocs (in the
PseudoPotentialGenerationCard (see also the ld1.x input description)) to
these fractional charges I was interested in. Below is my input for the
generation of a NC-PBE hydrogen pseudopotential with a fractional charge
of 0.5.

 &input
   title='H'
   zed=0.5
   rel=0
   config='1s0.5'
   iswitch=3
   dft='PBE'
/
 &inputp
   zval=0.5
   lpaw=.false.
   pseudotype=1
   file_pseudopw='/home/Dominik/Desktop/PP/H.pbe-nc_0.5.UPF'
   lloc=0
   tm=.true.
 /
1
1S  1  0  0.50  0.00  0.80  1.00  0.0

But beware! Afterwards I worked on some other topics and never really had
the time to check the convergence and transferability and therefor can't
give you a statement how good these are. Although the produced geometries
and electronic structures were reasonable for my systems.

For the generation of USPP and PAW pseudopotentials I ran into some errors
which I weren't able to solve. So if you are generating some I would
kindly ask you to keep me updated about that since I'm interested in that
topic as well (but as mentioned don't have time for that right now)?

Best regards

Dominik

Dominik Voigt, M.Sc.
PhD Student
Münster University of Applied Sciences
Email: dv009200 at fh-muenster.de

>> On Mon, May 13, 2019 at 11:26 AM Felix Mayr <felix.mayr at tum.de> wrote:
>>
>> Dear qe-users,
>>
>> I'm running slab calculations of polar surfaces and I am currently using
>> some old pz-pseudopotentials ("recommended" in an old post on this list)
>> with fractional charges for saturating the bottom layer of the slab
>> together with the PSlibrary-PAW-potentials. While this approach is
>> validated by the fact that it reproduces a reasonable electronic
>> structure, I am still a little bugged by the fact that this PPs are
>> basically just there and I can't reproduce them. A while ago, I tried
>> creating some ld.x-input files but didn't figure out how to specify the
>> fractional charges; however I successfully created some PPs for
>> dSCF-bonding-energy-simulation. So: does anyone have a working
>> (ld1.x)recipe for creating such PPs or has any hints on input-file
>> generation?
>>
>> Best Regards
>> --
>>
>> Felix Mayr, B.Sc.
>> research assistant
>>
>> Technical University of Munich
>> Department of Electrical and Computer Engineering
>> Simulation of Nanosystems for Energy Conversion
>>
>> Arcisstraße 21
>> 80333 Munich, Germany
>>
>> email: felix.mayr at tum.de
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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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