ABINIT Discussion Forums

Hello,
i am using abinit to calculate magnetization of cobalt i have done my job but i think my result are unphysical.
but i studied from paper that magnetization is strongly dependent to npc(no partial core),spc,mpc,bpc.but i can't underestand them in abintit.how can i choose them in abinit? could you please explain about them?
thank you.

What pseudopotential or PAW data set are you using now?

Hello,
Thank you,as i said i am calculating magnetization of cobalt and i use HGH pesudopotential.27co.9.hgh.
Thank you for your help.

well, I have no experience with HGH so I may not be able to help. Have you tried using PAW? It should work well for this problem.

1) You need to explain what you mean by

npc(no partial core),spc,mpc,bpc

2) For many HGH potentials you can choose semicore states in the valence. If you need more you'll have to make the potential yourself. Non-linear core correction improves things too, and this is also easier to include in PAW, so I would follow Joe's advice

Matthieu