Orbitals in WAVECAR
Posted: 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!
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!