The ABINIT Users Mailing List ( CLOSED )

["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