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

[Jan Oliver Oelerich]

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