details about VASP code: what's the exact meaning of RHOAE and RHOPS
Posted: Wed Feb 22, 2012 1:20 am
These two variables are directly read in from POTCAR. What is their exact meaning? Are they AE/PS core electron densities, or actually AE/PS valence electron densities for an atomic reference state? Is there any special role played by the atomic reference state in the design of VASP code, as usually we really don't need to know this information (except for the core electron information and something related with augumentation charge) in implementing PAW/US PS in LDA.
Thanks a lot!!!
Thanks a lot!!!