[Pw_forum] Errors in PS-PK equation

黄志硕 111hzs at 163.com
Tue Aug 22 15:40:13 CEST 2017

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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