Dear Lorenzo Paulatto
Thank you for your reply and sorry for write back so late.
Actually, in the tutorial "Notes on pseudopotential generation" by Paolo
Giannozzi, it is said that "Heavy alkali metals (Rb, Cs, maybe also K) have a
large polarizable core. PP’s with just one electron may not always give
satisfactory results ", so "promoting the highest core states ns and np, or nd,
into valence may be a computationally expensive but obliged way to improve poor
transferability ". However, all the PBE PPs of Rb, Cs, even K are with just one
electron, and none of them is ionized. This is the first reason I want to
generate PP.
The second reason is that for K, the generated PP gives excellent phonon
dispersion results compared with the usual one.
For the other two elements, Rb, Cs, the usual PBE PP could not give good
results about phonon calculation, and it seems that I need to generate ionized
PPs.
However, I got the error like below when generating ionized PBE PP for Rb and
Cs, while everything is ok for the ionized PBE PP generation of K.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine run_pseudo (1):
Errors in PS-KS equation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I tried using different channel, but it did not work.
Any suggestion to solved this problem is welcome.
Best regards
Zhishuo Huang
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