Printing MO eigenvalues

Bin Gu gub... at
Fri Nov 21 17:50:07 UTC 2014

Hi, Peter

I just meet the same problem with you. 
I need to calculate the eigenvalue of HOMO of a charged system with SIC. 

What I have done is with both SCI and ADMM-hybrid methods, but both of them 
are based on OT. 
As my system is a little big over 350 atoms. It seems PBE0 is too 

Do you have any new ideas with this problem? 

Thanks for any clues. 

Bin GU 


On Wednesday, May 23, 2012 3:55:53 PM UTC+1, Peter Tentscher wrote:
> Dear all, 
> I'm trying to get MO eigenvalues from a GPW calculation. 
> I tried using the following 
> &END MO 
> inside the &DFT section. 
> This does print MO eigenvalues, but they're all 0. 
> Is this not the way to get MO eigenvalues? 
> Any pointer to where I can find the appropriate information 
> will be warmly welcomed. 
> I'm also attaching a complete sample input file, in case the 
> problem lies somewhere else. 
> Best, 
> Peter 
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