[Wien] What is p-1/2 LOs ?
anin1996 at hotmail.com
Sat Mar 19 13:10:08 CET 2005
I find that the Eg, ie. the energy gap of PbTe ,with and without adding
p-1/2 is almost the same, but they are both a half of the result of other
calculations carried out by wien97 code, which seems that there are no
options to add p-1/2 and the switch.
And if I switch off the spin orbit of Te (no p-1/2 for Pb), the result is
close to the reference.
I am confused about these and may anybody help or give me some hints? Best
>For Pb, a p-1/2 for the deep 5p is useful. For Te, a p-1/2 for the 4p is
>probably not contributing much. If you don't see much difference when
>adding p-1/2 for Pb, then it probably means it has not much effect in your
>case (which quantity do you compare?).
>Don't forget that when using spin-orbit, you should test the convergence
>with respect to Emax. Adding p-1/2 can mean that you reach convergence at a
>much small Emax (3 instead of 10). See Kunes et al., PRB 64 (2001) 153102
>where this is demonstrated for the 6p in fcc Th.
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
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