ABINIT Discussion Forums

Dear all,

I have been trying to generate the KSS file for a ground state calculation (with SOC) by using a set of TM pseudos so as to be used with YAMBO.
The calculation is done with :
nnspinor 2 , nsppol 1, nspden 4 , so_psp 1 1
Program tells that KSS file cannot be generated because of the following reason :

outkss.F90:324:WARNING
Variable mpspso should be 1 !
Program does not stop but _KSS file will not be created...

outkss : COMMENT -
At least one NC pseudopotential has more that one projector per angular channel
Note that inclvkb==0 should be used in screening, since the evaluation of the commutator
for this particular case is not implemented yet
outkss: Not allowed options found !
Program does not stop but _KSS file will not be created...

outscfcv.F90:1025:WARNING
outkss returned a non zero status error, check log.


Does anyone knows how to solve this problem?

Thanks a lot before,

Karim

Hi
The KSS format is not implemented for all kinds of pseudopotentials.
So, the only way to get around this is to change them.

Best
Tonatiuh Rangel