Total Self Consistent Potential from Medea-VASP

Message

ukponga · #1 Post by **ukponga** » Wed Aug 03, 2011 4:16 pm

Hi All:
I am using VASP 5.2 within the Medea suite to calculate the total local potential. However, Medea-VASP only writes the Coulomb potential - as planar and macroscopic averages.

I would like to know how to obtain the total local self-consistent potential.

Since the total local self-consistent potential is the sum of three terms : Hartree potential, local part of the ionic pseudopotential, and the exchange-correlation potential, I would like to know how to extract :

(1) the exchange-correlation potential component (Vxc) from file LOCPOT,
(2) the local and non-local part of the ionic pseudopotential from the pseudo-potential file POTCAR,

because the commands in the VASP manual cannot be used here because VASP is not compiled as a "stand alone code" in Medea.

I would also like to know how to re-write components (1) and (2) above in a format that is similar to that of the planar and macroscopic averages.

Many thanks

#2 Post by **admin** » Wed Aug 31, 2011 4:41 pm

Sorry, this information cannot be obtained by simply adding some input tag. Therefore, please ask the people of the MedeA support, they will have to provide you the modified executables.