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[ธนูสิทธิ์ บุรินทร์ประโคน <thanusit@kku.ac.th>]

Dear Matthieu

I've tried nspinor 1 in my input file but the  "outkss: ERROR -"
remains. According to the error message, I wonder if we have to force
"mpspso" parameter to 1 as well. However, "mpspso" is not in the
variable list so that I couldn't test my guessing. Are "mpspso" and "
nspinor " parameters related?

I have attached the input and log files.

Best Regards,
Thanusit

> On July 27, 2009 8:26:12 PM ICT, "matthieu verstraete"
<matthieu.jean.verstraete@gmail.com>, "matthieu verstraete"
<matthieu.jean.verstraete@gmail.com> wrote:
> 
> you force nspinor 1 in the input file (don't touch the code), and that
> precludes the calculation of the SO.
> 
> Matthieu
> 
> 2009/7/27 Dr. Thanusit Burinprakhon <thanusit@kku.ac.th>:
> >>> 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
> >>
> >>
> >
> > Dear Matteo
> >
> > Thank you for your reply. May I ask a couple more questions?
> >
> > "To perform GW calculations with nspinor=1 such that the SO term
will not
> > be included", does it mean that we have to have the HGH pseudos with
> > nspinor=1, or that we have to force nspinor=1 (somewhere in the
code) and
> > the existing HGH pseudos with nspinor==2 is applicable?
> >
> > Sorry to ask the above questions but I haven't got any experience on the
> > SO cases.
> >
> > Best regards,
> > Thanusit
> >
> >
> 
> 
> 
> -- 
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Dr. Matthieu Verstraete
> 
> European Theoretical Spectroscopy Facility (ETSF)
> Dpto. Fisica de Materiales,
> U. del Pais Vasco,
> Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
> E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390
> 
> Mail : matthieu.jean.verstraete@gmail.com
> http://www-users.york.ac.uk/~mjv500
>

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