pdos and wavefunction cube files are not consistent?

Marcella Iannuzzi marci... at gmail.com
Fri Apr 7 12:19:40 UTC 2017

Hi Alex, 

this sounds very strange. Can you please provide the input file, including 
the coordinates. 

On Thursday, April 6, 2017 at 5:50:47 PM UTC+2, Alex Vozny wrote:
> I'm having the above issue in one of my calculations:
> I have two nearly non-interacting molecules
> When I look at the HOMO of the whole system, the PDOS shows that it is 
> fully (say 99%) localized on one molecule
> when I look at the HOMO cube file, it is almost 50/50 delocalized on both.
> Initially I though I was doing something wrong but now I've heard it 
> reconfirmed by other people.
> How do I proceed to bring this to developers' attention and investigation 
> of the origin of the problem?
> Alex
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170407/3c295a95/attachment.htm>

More information about the CP2K-user mailing list