ABINIT Discussion Forums

Dear All,

I have a problem with input variable 'kssform' and the error is as followings:

The present version of abinit does not accept pseudopotentials with more than one projector per angular momentum channel when nbandkss/=0 and kssform ==1,2.
Use kssform = 3 in your input file


For the pseudopotentials, I used the one with semi-core. If I change the kssform to 3, there is no .KSS file.

Please give me some suggestions.

Thank you in advance for your replying.

Wang

Which element? which semicore? which pseudo?

Thank you for your replying.
I calculate the band gap of the crystal TiO2 using LDA.
For Ti, I use Hartwigsen-Goedecker-Hutter pseudopotentials with zion = 12. While I use Teter "extended norm-conserving" pseudopotentials for Oxygen with zion = 6.

Wang

In this type of pseudo, you have several projectors per angular momentum. This is not allowed so far in the GW implementation of abinit.
Try to use instead traditional troullier-martins pseudos.

Fabien

Fabien

Thank you very much!

Wang