LDAUPRINT Parameter in LDA + U Calculations

Question on input files/tags, interpreting output, etc.

Please check whether the answer to your question is given in the VASP online manual or has been discussed in this forum previously!

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
rmz4ed
Newbie
Newbie
Posts: 12
Joined: Tue Apr 14, 2020 1:44 am

LDAUPRINT Parameter in LDA + U Calculations

#1 Post by rmz4ed » Fri Aug 06, 2021 2:45 pm

Hi,

I am running LDA + U calculations for the first time and have a question regarding the choice of LDAUPRINT parameter. When choosing LDAUPRINT = 1 or 2, I am wondering what the purpose of the additional potential matrix written with LDAUPRINT = 2 is and whether or not including it affects the accuracy of the energy calculation.

Thanks!

marie-therese.huebsch
Full Member
Full Member
Posts: 175
Joined: Tue Jan 19, 2021 12:01 am

Re: LDAUPRINT Parameter in LDA + U Calculations

#2 Post by marie-therese.huebsch » Sat Aug 07, 2021 2:47 am

Hi rmz4ed,

The LDAUPRINT tag does not affect the calculation itself. It sets the output to verbose so that the on-site density matrix is written to the OUTCAR file in case LDAUPRINT=2.

On the other hand, the on-site density matrix affects the total energy depending on the combination with the LDAUTYPE tag. You can find details about this in the documentation of the LDAUTYPE tag and in the references therein.

Best regards,
Marie-Therese

Post Reply