<div dir="ltr"><div><div>Partial Answer<br></div>Here is the ld1 input file for Rh. Change the dft input to pbe and rel input and file name to whatever you like.<br></div>This input file is inside the library in a file called us_ps_high.job.<br><div><br></div><div>Suggestion</div><div>As far as I can see you are taking the core electron and placing it to a valence state.</div><div>Have you considered to take the core electron away and make an ionized calculation?<br></div><div>Good luck! (since you will need it)<br></div><div><br></div><div>Â &input<br>Â Â title='Rh',<br>Â Â zed=45.,<br>Â Â rel=$nrel,<br>Â Â config='[Kr] 5s2 5p0 4d7',<br>Â Â iswitch=3,<br>Â Â dft='$gfun'<br>Â /<br>Â &inputp<br>Â Â lpaw=.false.,<br>Â Â pseudotype=3,<br>Â Â file_pseudopw='Rh.$fct-spn-rrkjus_psl.1.0.0.UPF',<br>Â Â author='ADC',<br>Â Â lloc=-1,<br>Â Â rcloc=1.2,<br>Â Â which_augfun='PSQ',<br>Â Â rmatch_augfun_nc=.true.,<br>Â Â nlcc=.true.,<br>Â Â new_core_ps=.true.,<br>Â Â rcore=1.0,<br>Â Â tm=.true.<br>Â /<br>6<br>4SÂ 1Â 0Â 2.00Â 0.00Â 0.90Â 1.40Â 0.0<br>5SÂ 2Â 0Â 2.00Â 0.00Â 0.90Â 1.40Â 0.0<br>4PÂ 2Â 1Â 6.00Â 0.00Â 0.90Â 1.30Â 0.0<br>5PÂ 2Â 1Â 0.00 -2.50Â 0.90Â 1.30Â 0.0<br>4DÂ 3Â 2Â 7.00Â 0.00Â 1.10Â 1.70Â 0.0<br>4DÂ 3Â 2Â 0.00Â 0.50Â 1.10Â 1.70Â 0.0<br>EOF<br><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 23 January 2018 at 15:09, Jan Oliver Oelerich <span dir="ltr"><<a href="mailto:jan.oliver.oelerich@physik.uni-marburg.de" target="_blank">jan.oliver.oelerich@physik.uni-marburg.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi QE users,<br>
<br>
If I understand it correctly I can use initial state core level shifts,<br>
as done in the pp.x example [1], to align the energy scales of two<br>
different calculations. I need that to calculate valence band hetero<br>
offsets between seminconductors.<br>
<br>
I am not entirely sure, though, how to generate a pseudo potential with<br>
an excited core electron. I tried to take one of the PS library UPF<br>
files (Ga.pbe-dn-kjpaw_psl.1.0.0.<wbr>UPF), extract the ld1.x input and<br>
modify the occupancy of the 1S and 4P state like this:<br>
<br>
------------------------------<wbr>----------------<br>
&input<br>
...<br>
  config='1s1 2s2 2p6 3s2 3p6 4s2 4p2 3d10',<br>
...<br>
 /<br>
 &inputp<br>
...<br>
 /<br>
6<br>
4SÂ 1Â 0Â 2.00Â 0.00Â 1.30Â 1.90Â 0.0<br>
4SÂ 1Â 0Â 0.00Â 6.00Â 1.30Â 1.90Â 0.0<br>
4PÂ 2Â 1Â 2.00Â 0.00Â 2.00Â 2.20Â 0.0<br>
4PÂ 2Â 1Â 0.00Â 6.00Â 2.00Â 2.20Â 0.0<br>
3DÂ 3Â 2 10.00Â 0.00Â 1.30Â 1.90Â 0.0<br>
3DÂ 3Â 2Â 0.00Â 0.05Â 1.30Â 1.90Â 0.0<br>
------------------------------<wbr>----------------<br>
<br>
Is that the right way to do it? Can I somewhere find the ld1.x input<br>
files for the Rh.pbe-rrkjus_lb.UPF and Rhs.pbe-rrkjus_lb.UPF PPs used in<br>
the mentioned example?<br>
<br>
Best regards and thank you,<br>
Jan<br>
<br>
[1]: <a href="https://github.com/QEF/q-e/tree/master/PP/examples/CLS_IS_example" rel="noreferrer" target="_blank">https://github.com/QEF/q-e/<wbr>tree/master/PP/examples/CLS_<wbr>IS_example</a><br>
<br>
--<br>
Dr. Jan Oliver Oelerich<br>
Faculty of Physics and Material Sciences Center<br>
Philipps-Universität Marburg<br>
<br>
Addr.: Room 02D35, Hans-Meerwein-Straße 6, 35032 Marburg, Germany<br>
Phone: <a href="tel:%2B49%206421%202822260" value="+4964212822260">+49 6421 2822260</a><br>
Mail : <a href="mailto:jan.oliver.oelerich@physik.uni-marburg.de">jan.oliver.oelerich@physik.<wbr>uni-marburg.de</a><br>
Web : <a href="http://academics.oelerich.org" rel="noreferrer" target="_blank">http://academics.oelerich.org</a><br>
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