Potentials written in LOCPOT file
Posted: Wed May 07, 2014 5:58 pm
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
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