The ABINIT Users Mailing List ( CLOSED )

[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?

Best regards, 
Thanusit Burinprakhon