Dear moderators and users,
I have a problem with DOS calculation when i manually assign RWIGS value (Wigner-Seits radius) in INCAR file.
By default VASP reads out RWIGS values from POTCAR, but when i manually put them to the INCAR, for example:
RWIGS = 2.138 1.402 1.312
(Sr Al Si)
... i obtain partial DOS profiles, which are very different (overestimated) from those when VASP reads out the same values from POTCAR by itself. Interestingly, that in order to get the similar DOS profiles i need to assign in the INCAR not original, but the modified values:
RWIGS = sqrt{2.138} sqrt{1.402} sqrt{1.312}
(Sr Al Si)
Could anybody explain the case?
With respect, Alexander Saranin