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Potentials written in LOCPOT file

Posted: Wed May 07, 2014 5:58 pm
by mm05b028
Hello All,

Pardon me if this a novice question. But it will be very helpful if someone can confirm If I understand this right or correct me if I am wrong. As manual reads little confusing as it comments on both old vasp.4.6 and new vasp.5.2.

This is regarding potential contribution written in the LOCPOT file for vasp.5.2.12.

1. LOCPOT contains (Ionic+Hartree+XC) contributions if LVTOT=.True. and LVHAR=.False. in INCAR

2. LOCPOT contains (Ionic+Hartree) contributions only if LVTOT=.True. and LVHAR = .True. in INCAR

Thank you !

Regards,
Anuj

Potentials written in LOCPOT file

Posted: Fri May 09, 2014 1:32 pm
by admin
for vasp.5.2, this is correct. in vasp.4.6, LVHAR is no valid input tag at all

Potentials written in LOCPOT file

Posted: Mon May 12, 2014 3:15 am
by mm05b028
Thank you Admin. I asked for vasp.5.2.