[Wien] What is p-1/2 LOs ?
s_jalali_a at yahoo.com
Sat Mar 19 19:30:02 CET 2005
I forgot to suggest checking whether they had using
wien97 calculated the band gap within either LDA/GGA
or the other approximation for exchange-correlation
--- qiu aning <anin1996 at hotmail.com> wrote:
> 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
> Dont just search. Find. Check out the new MSN
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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