[Pw_forum] Generating PPs for calculating initial state core level shifts

[Evren Ataman]

Partial Answer
Here is the ld1 input file for Rh. Change the dft input to pbe and rel
input and file name to whatever you like.
This input file is inside the library in a file called us_ps_high.job.

Suggestion
As far as I can see you are taking the core electron and placing it to a
valence state.
Have you considered to take the core electron away and make an ionized
calculation?
Good luck! (since you will need it)

 &input
   title='Rh',
   zed=45.,
   rel=$nrel,
   config='[Kr] 5s2 5p0 4d7',
   iswitch=3,
   dft='$gfun'
 /
 &inputp
   lpaw=.false.,
   pseudotype=3,
   file_pseudopw='Rh.$fct-spn-rrkjus_psl.1.0.0.UPF',
   author='ADC',
   lloc=-1,
   rcloc=1.2,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.0,
   tm=.true.
 /
6
4S  1  0  2.00  0.00  0.90  1.40  0.0
5S  2  0  2.00  0.00  0.90  1.40  0.0
4P  2  1  6.00  0.00  0.90  1.30  0.0
5P  2  1  0.00 -2.50  0.90  1.30  0.0
4D  3  2  7.00  0.00  1.10  1.70  0.0
4D  3  2  0.00  0.50  1.10  1.70  0.0
EOF


On 23 January 2018 at 15:09, Jan Oliver Oelerich <
jan.oliver.oelerich at physik.uni-marburg.de> wrote:

> Hi QE users,
>
> If I understand it correctly I can use initial state core level shifts,
> as done in the pp.x example [1], to align the energy scales of two
> different calculations. I need that to calculate valence band hetero
> offsets between seminconductors.
>
> I am not entirely sure, though, how to generate a pseudo potential with
> an excited core electron. I tried to take one of the PS library UPF
> files (Ga.pbe-dn-kjpaw_psl.1.0.0.UPF), extract the ld1.x input and
> modify the occupancy of the 1S and 4P state like this:
>
> ----------------------------------------------
> &input
> ...
>     config='1s1 2s2 2p6 3s2 3p6 4s2 4p2 3d10',
> ...
>   /
>   &inputp
> ...
>   /
> 6
> 4S  1  0  2.00  0.00  1.30  1.90  0.0
> 4S  1  0  0.00  6.00  1.30  1.90  0.0
> 4P  2  1  2.00  0.00  2.00  2.20  0.0
> 4P  2  1  0.00  6.00  2.00  2.20  0.0
> 3D  3  2 10.00  0.00  1.30  1.90  0.0
> 3D  3  2  0.00  0.05  1.30  1.90  0.0
> ----------------------------------------------
>
> Is that the right way to do it? Can I somewhere find the ld1.x input
> files for the Rh.pbe-rrkjus_lb.UPF and Rhs.pbe-rrkjus_lb.UPF PPs used in
> the mentioned example?
>
> Best regards and thank you,
> Jan
>
> [1]: https://github.com/QEF/q-e/tree/master/PP/examples/CLS_IS_example
>
> --
> Dr. Jan Oliver Oelerich
> Faculty of Physics and Material Sciences Center
> Philipps-Universität Marburg
>
> Addr.: Room 02D35, Hans-Meerwein-Straße 6, 35032 Marburg, Germany
> Phone: +49 6421 2822260
> Mail : jan.oliver.oelerich at physik.uni-marburg.de
> Web  : http://academics.oelerich.org
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