clarifications needed for using AM05 in VASP5
Posted: Fri Jun 19, 2009 9:36 am
Hi,
Presently I am using VASP5. I want to do a set of calculations with AM05 gradient corrected functionals. Regarding the use of AM05 in VASP, we need some clarifications. No separate AM05 pseudopotential (PP) package has been provided with VASP5 package, as it is given for PW or PBE or LDA functionals.
According to VASP manual, we have to specify a switch "GGA = AM" in the INCAR file in order to perform a calculation with AM05 and it is also mentioned in the manual that new functionals can be applied using standard PBE POTCAR files.
(1) Does it mean that there is no separate AM05 or PBEsol PP package?
(2) Is it enough to switch on the GGA = AM or PS in the INCAR ?
(3) Does it mean that we can only do AM05 or PBEsol calculations only with PBE PPs and not with PW91 or LDA PPs?
(4)There are three types of PBE PPs in VASP. Which type of PBE (PB/PE/PS) are needed for this ?
Presently I am using VASP5. I want to do a set of calculations with AM05 gradient corrected functionals. Regarding the use of AM05 in VASP, we need some clarifications. No separate AM05 pseudopotential (PP) package has been provided with VASP5 package, as it is given for PW or PBE or LDA functionals.
According to VASP manual, we have to specify a switch "GGA = AM" in the INCAR file in order to perform a calculation with AM05 and it is also mentioned in the manual that new functionals can be applied using standard PBE POTCAR files.
(1) Does it mean that there is no separate AM05 or PBEsol PP package?
(2) Is it enough to switch on the GGA = AM or PS in the INCAR ?
(3) Does it mean that we can only do AM05 or PBEsol calculations only with PBE PPs and not with PW91 or LDA PPs?
(4)There are three types of PBE PPs in VASP. Which type of PBE (PB/PE/PS) are needed for this ?