[Wien] What is p-1/2 LOs ?

[saeid jalali]

> 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.

It is not an unexpected observation to obtain the same
result with and without p1/2, since we believe, as
mentioned below, that p1/2 may speed up, keeping
almost the accuracy, the calculation due to the fact
that we may reduce the E_cut adding p1/2 from ,e.g.,
10 to 3.
Thus what is not expected is to obtain such a
significant different results only, being your result
one half of the wien97 result, since even using wien97
one could increase the Emax to overcome the p1/2 lack
of wien97. 


> And if I switch off the spin orbit of Te (no p-1/2
> for Pb), the result is 
> close to the reference.

Here you must be very careful about your calculation
before making a conclosion!

> I am confused about these and may anybody help or
> give me some hints? Best 
> regards.

You may compare more parameters of your calculations
with the other papers and in particular with the
experiment, as one can not reject the possibility of
being more accurate your results compared to the
others.

Your,
Saeid.

> 
> >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.
> >
> >Stefaan
> >
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