ABINIT Discussion Forums

Hello,
I have been trying to do a GW calculation with HGH pseudos.

In the calculation I have nsppol=1 and nspinors=1.

Abinit is not writing the KSS file due to the following error:
outkss.F90:307:WARNING
Variable mpspso should be 1 !
Program does not stop but _KSS file will not be created...

I checked what the variable mpspso is, and I found the following definition:
! mpspso is set to 1 if none of the psps is used with a spin-orbit part (that
! is, if the user input variable so_psp is not equal
! to 1 in at least one case
! otherwise, it is set to 2


So, I changed so_psp to 0, because it was set as 1 as a default.
However, I get the same error.

Surfing inside the code, I see that the error comes from the fact that mpssoang/=mpsang
And according to the code this just happens when mpspso/=1

Does anyone knows how to solve this problem?

Indeed, it is trying to save the psp data to the KSS file, which does not support spinors. Your calculation imposed psp_so=0 and so on, but it still read in the full HGH pseudopotential, with all the projectors for SOC as well (mpssoang too big), and is unable to pass them on in the KSS file...

Does anyone know if GW+spinors works in 6.7?

Matthieu

Hello,

The same problem is still present in 6.12.3.

Igor