[CP2K-user] [CP2K:18317] Issue with LnPP2

SUNIL KUMAR sk2342289 at gmail.com
Fri Jan 13 13:17:30 UTC 2023

 I want to test pseudopotentials and norm-conserving 4f-in-Core base sets 
optimized for trivalent lanthanides.

Unfortunately I have the following error message in the output:

WARNING: Core states irregular for atom type Dy
WARNING: Redefine ELEC_CONF in the KIND section

 *   ___                                                                   
 *  /   \                                                                   
 * [ABORT]                                                                 
 *  \___/                Incompatible Atomic Occupations Detected           
 *    |                                                                     
 *  O/|                                                                     
 * /| |                                                                     
 * / \                                                   
 qs_kind_types.F:3281 *

Can anyone explain this error message to me?

I set the ELEC_CONF 3 6 2 0 keyword in the Kind of Dy atom section, but 
nothing changes.

I guess that's the correct electron configuration I should set up with this 
kind of pseudopotential, but I don't know how to do it

Thank you all 

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