The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

by default the SO behavior is taken from the pseudopotential file. Set
so_psp to 0*number of pseudopotentials, although this should not be
necessary. 
http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/vargs.html#so_psp

Matthieu

2009/7/29 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
>>
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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