ABINIT Discussion Forums

Hi Dear,

I am using spin polarization in paw+u approach, my problem is about input variable "spinat". I could not understand it exactly.
for Gd with [Xe] 4f75d16s2, I set the spinat 0 0 7, but I am not sure about it. Is it correct or not?

My input file is attached.

Best,

Hi

The exact value of spinat doesn't really matter, if I remember correctly it just helps with the initialization but then the magnetic moments get optimized anyway.

If the electronic configuration of Gd is indeed [Xe] 4f5 5d1 6s2, then as a first guess it makes sense that the magnetic moments will be somewhere around 6 muB. So 0 0 7 should be a good starting point.

Cheers
Boris

Thank you,

Best regards,
Najmeh