Orbitals in WAVECAR

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
ava

Orbitals in WAVECAR

#1 Post by ava » Sun Apr 29, 2012 4:45 pm

Dear all,

I'm curious what kind of orbitals are written in WAVECAR files - are they PAW orbitals or true (unprojected) orbitals? I suspect that WAVECAR contains PAW orbitals (because we doing this type of calculations), but then I would be interested to know how to make vasp (4.6 e.g. or may be 5.2 - any of those) write true orbitals in WAVECAR. Just to explain, the orbitals I get from WAVECAR are not orthogonal (that is why I'm saying that they are most likely PAW orbitals), but I would like to deal with the orthogonal orbitals, which I call true.

Thank you!
Last edited by ava on Sun Apr 29, 2012 4:45 pm, edited 1 time in total.
Top
tlchan

Orbitals in WAVECAR

#2 Post by tlchan » Wed May 16, 2012 3:45 am

The pseudopotentials used in VASP are not norm-conserving. The eigenstates are orthonormal with respect to an S matrix.
Last edited by tlchan on Wed May 16, 2012 3:45 am, edited 1 time in total.
Top
Post Reply

Return to “Using VASP”