spin-orbit coupling
Posted: Fri Feb 24, 2006 7:13 pm
Dear Vasp-users,
In the PAW implementation of spin-orbit coupling in VASP, does it take in to account the interstitial region(therefore the orbitals in the interstitial region) while calculating the L.S matrix element or the spin-orbit energy OR only the region upto RWIG specified in the PAW POTCAR file?
In other words, does the spin-orbit energy contain the contribution from the interstitial wave functions?
Sahu
In the PAW implementation of spin-orbit coupling in VASP, does it take in to account the interstitial region(therefore the orbitals in the interstitial region) while calculating the L.S matrix element or the spin-orbit energy OR only the region upto RWIG specified in the PAW POTCAR file?
In other words, does the spin-orbit energy contain the contribution from the interstitial wave functions?
Sahu