LVHAR and LVTOT in same run

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

Locked
Message
Author
User avatar
SKM
Full Member
Full Member
Posts: 125
Joined: Wed Oct 30, 2019 5:39 am
License Nr.: 5-516

LVHAR and LVTOT in same run

#1 Post by SKM » Wed Sep 14, 2022 6:27 am

hi
As per my understanding LVHAR and LVTOT are same but without and with exchange-correlation potential. But the output file name LOCPOT is same.
What if i want to have both data with and without EC potential? do i need to run two times ?
or
is there a way the VASP can write both data in single run?

Regards
Regards
SKM

ferenc_karsai
Global Moderator
Global Moderator
Posts: 422
Joined: Mon Nov 04, 2019 12:44 pm

Re: LVHAR and LVTOT in same run

#2 Post by ferenc_karsai » Wed Sep 14, 2022 12:02 pm

Your understanding of LVHAR and LVTOT is correct.

The only way is to run the code two times.

One could hack the code that it writes to different files, but I don't know the side effects of calling POTLOK twice in the code.

User avatar
SKM
Full Member
Full Member
Posts: 125
Joined: Wed Oct 30, 2019 5:39 am
License Nr.: 5-516

Re: LVHAR and LVTOT in same run

#3 Post by SKM » Thu Sep 22, 2022 2:10 am

Hi ferenc_karsai
thank you for reply.
Do you mean i can edit the concerned source code file, compile and put it back? is it allowed?
Just asking for curiosity. Not that i want to do. ;D
Regards
Regards
SKM

ferenc_karsai
Global Moderator
Global Moderator
Posts: 422
Joined: Mon Nov 04, 2019 12:44 pm

Re: LVHAR and LVTOT in same run

#4 Post by ferenc_karsai » Thu Sep 22, 2022 1:53 pm

Yes you can change the source code for yourself.

Locked