[Q-e-developers] Contribution to PWSCF: Potassium pseudopotential / PBE

[Matthias Timmer]

Dear developers,


rather often I see demand for a K PBE pseudopotential on the mailing 
list. I have generated a K PBE pseudopotential, using the atomic code, 
which is norm-conserving and makes use of a nonlinear core correction.

Only the (4s) wave function is used in this pseudopotential.


I have tested this potential myself. It was appropriate for the 
calculations I wanted to do.


Please see

http://dx.doi.org/10.1016/j.susc.2010.05.008

for an article based on this potential, where you can find some 
information about the calculated values.

However, the usual disclaimer holds, of course (in short: "please test 
it yourself").


I would like to contribute this pseudopotential to the pseudo website of 
PWSCF.

If you put it on the website, please drop me a line about this. If you 
don't, just delete this email.


With kind regards,


Matthias Timmer

PhD student at the university of Duisburg-Essen, Germany


PS: I sincerely hope, this is the correct address to contribute. I found 
no other.


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