[Wien] a problem about optic property with spin-orbital coupling

[Guo-ping Zhang]

Dear Shi,

You should run_lapw -so -s lapw1 -e lcore

Guoping

On Sun, 27 Apr 2008, Peter Blaha wrote:

>  > 5. run_lapw -so -e lapw1 -s lcore
>
> Does not look right !  You start at lcore and end with lapw ??
>
> >   In my calculation(no spin) of optic property i encountered a problem
> > as follow:
> > i can successfully do optic calculation without spin-orbital coupling,
> > but when i take into account spin-orbital coupling the case.symmat file
> > is full of NAN(Not a Number) symbol. Who can tell me what's wrong with
> > my calculation?
> >
> >    I did my calculation as follows:
> > 1. self-consistent calculation
> > 2. spin-orbital coupling calculation
> > 3. creat a dense k-point file
> > 4. change TOT to FERMI in case.in2c
> > 5. run_lapw -so -e lapw1 -s lcore
> > 6. x opticc -so
> >
> >
> > Thank you very much for your help!
> >
> > Line shi
> >
> >
> >
> >
> >
> >
> >
> >
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