Potential

[rolando_saniz1]

Dear all,

The potential in the LOCPOT file is given in eV, according to VASP Wiki, so it's an energy that is given. But the expression given in wiki/index.php/LVTOT is really a potential. So I guess that what is given in LOCPOT is actually the potential as in wiki/index.php/LVTOT, but multiplied by -e (i.e., the electron charge), so it is the potential energy of an electron.
The values in LOCPOT are typically negative, which can be expected because the electron is in an attractive potential. The potential would be repulsive for a positive charge.

Is the above reasoning correct?

Best regards
RS

[alexey.tal]

Dear RS,

Thank you for your question.

Your reasoning is correct. Indeed, the quantity which is written out to LOCPOT is the potential energy of an electron and for a positive charge it would be a repulsive potential.

Best wishes,
Alexey

[rolando_saniz1]

Dear Alexey,

Thanks for your reply.

I would have just one more question.
Setting LVTOT=.TRUE. one gets the total local potential in the LOCPOT, including exchange and correlation contributions. I am running calculations with a nonlocal vdW-DF functional. Now the van der Waals interaction is a correlation interaction. So I guess it's contribution is included in the LOCPOT. Is this correct? can you confirm this please?

Thanks for your time!
Rolando

[alexey.tal]

That's correct. The contribution due to a van der Waals functional is also included in the LOCPOT if LVTOT=.TRUE..