[CP2K-user] [CP2K:19831] DFT+U warnings

[Gupta Dhananjay]

Dear cp2k developers and users,
I am running AIMD NPT equilibration for Na2Mn3O7. I am getting the warning:
*"DFT+U energy contibution is negative ****
* *** possibly due to unphysical Mulliken charges"*

In addition, I have the following doubts:
1. I have used U=3.9 eV for Mn as per literature (but, the package used for
that was VASP), is it ok to use with cp2k code ?
2. Is it possible to use k-points instead of gamma-point while using DFT+U ?

Find the attached input  and output file.
Please give the comments.
Thank you so much !!

-- 
Regards
Dhananjay
*---------------------------------------------------*
*Dhananjay*
Research Scholar
Department of Chemistry | CCMB-Lab
Indian Institute of Technology Delhi
Hauz Khas, New Delhi-110016, India
Phone: +916299276960
Email: cyz228301 at iitd.ac.in
Web: https://guptadhananjay7645.wixsite.com/djay-chem

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