[QE-users] chi and beta functions for pp generation

Malte Sachs malte.sachs at chemie.uni-marburg.de
Tue Mar 19 17:41:53 CET 2019


Dear all,

I am trying to generate PAW pseudopotentials with the ld1.x code. 
However, I am not sure what kind of information I can get by plotting 
and analysing the chi and beta functions. How can I use these plots to 
improve the pp generation, e.g. is there a "ideal" way these functions 
should look like?

Best regards,

Malte Sachs

-- 
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/

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