Total Self Consistent Potential from Medea-VASP
Posted: 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
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