The ABINIT Users Mailing List ( CLOSED )

["Matteo Giantomassi" <Matteo.Giantomassi@uclouvain.be>]

> Dear all
>
> I've performed GW calculation for Si band structure using the H-G-H psp
> and got
> the following ERROR. The Abinit version I used is 5.7.3 (MPI version,
> prepared
> for a x86_64_linux_gnu4.1 computer)
>
> ======================================================================
>  Calculating and writing out Kohn-Sham electronic Structure file
>  Using conjugate gradient wavefunctions and energies (kssform=3)
>
>  outkss: ERROR -
>   Variable mpspso should be 1 !
>   Program does not stop but _KSS file will not be created...
> -P-0000  leave_test : synchronization done...
> ================================================================================
>
> The cause of the above error has been clearly explained in the forum a
> long
> while ago. That is it's due to the "mpspso" parameter in  h-g-h psp file
> is 2,
> which is not applicable to the GW routine in Abinit. It was also mentioned
> that
> this constraint could be  removed in the later versions of abinit.
> However, the
> above result seems to show that this problem hasn't been yet fixed in
> Abinit
> 5.7.3. Or  if it has been, how can we get GW work with hgh psp?
>

 Dear Thanusit,

 GW calculations with nspinor==2 are not yet available for production.
 Besides, the correct inclusion of the spin-orbit term will require
 several changes to the code.

 You can use HGH pseudos with kssform=3 but only to perform GW calculations
 with nspinor=1 such that the SO term will not be included.

 Best Regards
 Matteo Giantomassi