[CP2K-user] [CP2K:17625] Mulliken Analysis for Individual Orbitals

[Leili Rassouli]

Dear all, 
I want to print the Mulliken analysis for all occupied and unoccupied 
orbitals. I used PRINT_ALL and PRINT_GOP under CP2K_INPUT 
<https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / 
MULLIKEN 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MULLIKEN.html> directory, 
but it doesn't print the Mulliken analysis for individual orbitals. 
I want to check which atomic orbital has the highest population of alpha 
and beta in each orbital (for the range of HOMO-10 - LUMO+10). Is there any 
way to print these values?
 Best regards,
Lili


-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/94cc0a91-2e7d-4f82-a627-7492def73e16n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220907/6d981ad4/attachment.htm>