Re: [Pw_forum] best pseudo for Ni in b-NiOOH

2014-10-27 Thread Elliot Menkah
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Hello Francesca, - From my experience, you would have to test them by using them to compute basics properties such as lattice parameter, bulk, modulus, etc. and that would help you make an informed decision on that. Kind Regards, Elliot. NB: Plea

[Pw_forum] best pseudo for Ni in b-NiOOH

2014-10-27 Thread francesca costanzo
Dear all, I am studying the b-NiOOH surface doped with Co. I was wondering which is the best electronic configuration to be used in the valence part of the UPS for Ni: 4s1d9 or 4s2d8? and in the case of Co: 4s1d8 or 4s2d7? Thank you in advance for your suggestions, Best regards,