[CP2K-user] [CP2K:19847] DFT+U warnings

[Jürg Hutter]

Hi

to the best of my knowledge

1) literature U value might have to be adjusted for CP2K
2) k-points are not availbel for DFT+U in CP2K

best regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Gupta Dhananjay <guptadhananjay7645 at gmail.com>
Sent: Saturday, January 27, 2024 5:46 PM
To: cp2k at googlegroups.com
Subject: [CP2K:19831] DFT+U warnings

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<http://iitd.ac.in>
Web: https://guptadhananjay7645.wixsite.com/djay-chem



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