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LVHAR and LVTOT in same run

Posted: Wed Sep 14, 2022 6:27 am
by SKM
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

Re: LVHAR and LVTOT in same run

Posted: Wed Sep 14, 2022 12:02 pm
by ferenc_karsai
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.

Re: LVHAR and LVTOT in same run

Posted: Thu Sep 22, 2022 2:10 am
by SKM
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

Re: LVHAR and LVTOT in same run

Posted: Thu Sep 22, 2022 1:53 pm
by ferenc_karsai
Yes you can change the source code for yourself.