DFT+U Help

Rizwan Nabi rizwan... at gmail.com
Thu Aug 25 05:31:11 UTC 2016


Dear CP2K users and developers,
I got following warning message while trying to do a DFT+U calculations in 
cp2k, is it that the energy that is printed is wrong or is it related to 
something else, i do not understand this. Could anyone please help me to 
fix the issue. I have attached my input file as well.


 *** 11:06:16 WARNING in dft_plus_u:mulliken :: DFT+U energy contibution ***
 *** is negative possibly due to unphysical Mulliken charges. Check your ***
 *** input, if this warning persists or try a different method!          ***
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160824/0a31f5c5/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Fe3Cr_hs_dft+u_new.inp
Type: chemical/x-gamess-input
Size: 22787 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160824/0a31f5c5/attachment.inp>


More information about the CP2K-user mailing list