Dear Merlin,
the pseudopotential Ni.pbe-sp-mt_gipaw.UPF includes 3s and 3p
semicore states as Paolo giannozzi suggested and it is a norm conseving
pseudopotential. As far as I remember it was also tested on bulk Ni
and the agreement with the experimental pressure was fine.
Of course, being a
Quoting Merlin Meheut :
> Said otherwise, I would be very interested in a pseudopotential
> transferable from Ni metal to compounds where Ni is ionic. I will
> give a try at generating it, but would be very interested in some
> hints on this matter.
good luck. In my opinion, you should put 3s
Dear Ari,
Thank you very much for your answer. I was indeed able to use this
pseudopotential. The problem is, for Ni metal, the pressure converges at
about -275kbar for the experimental structure, which is rather large and
different from the other pseudopotential available,
Ni.pbe-nd-rrkjus.U
