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
spin-orbit coupling
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brsahu
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spin-orbit coupling
Last edited by brsahu on Fri Feb 24, 2006 7:13 pm, edited 1 time in total.
Dr. Bhagawan Sahu
Research Associate
Mircroelectronics Research Center
Univerisity of Texas at Austin
10100, Burnet Road, Bldg 160
Austin TX 78758, USA
Research Associate
Mircroelectronics Research Center
Univerisity of Texas at Austin
10100, Burnet Road, Bldg 160
Austin TX 78758, USA