[Wien] (no subject)

[Stefaan Cottenier]

Might be the -c option that is missing. During the scf-cycle, lapw2 has 
the options -c -so -up/dn (see case.dayfile or :log). Hence, you should 
use -c with -qtl as well (although perhaps -so implies -c internally in 
the code, I'm not sure on that).

In case of doubt, do this through w2web, which will show you the correct 
command line options as well.

Stefaan
> Dear WIEN users,
>
> I want to calculate the Density of States for ferromagnetic FePt when
> spin-orbit coupling is considered with WIEN code(WIEN2K_07, exactly). I
> used commands like below: (after self-consistent calc.)
>
> $PBS_O_EXEDIR/x lapw2 -qtl -so -up
> $PBS_O_EXEDIR/x tetra -so -up
> $PBS_O_EXEDIR/x lapw2 -qtl -so -dn
> $PBS_O_EXEDIR/x tetra -so -dn
>
> However, the resulted *.dos1up and *.dos2dn show different behavior, while
> they should be the same since spin-orbit coupling is considered.
>
> Any comments?
>
>
> Thanks in advance.
>
>
> Bests
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>   


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm