Hi,
The pseudo potential for Ce you're using doesn't include f electrons.
Martin said it clearly. I checked and confirmed it. Try to use the other
one and see what happens.
Regards,
Nhan
On Sat., 8 Aug. 2020, 10:01 am Stephen Zhang, wrote:
> Hi,
>
> Thank you for your reply. But the source
Hi,
Thank you for your reply. But the source of the magnetization should be
from the copper atoms in this crystal. After checking the pseudopotentials
file, it doesn't seem to be missing any valence electrons. For magnetic
calculations what sort of pseudopotentials do you typically use?
Thanks
Dear Stephen,
Make sure that your pseudopotentials contain all the electrons responsible for
the magnetization. For example, based on the file name, I guess your cerium PP
lacks the f-electrons.
Hope that helps
Martin Matas
Ph.D. student
University of West Bohemia
Pátek, Srpen 07, 2020
Hi everyone,
Recently for many of my vc-relaxation calculations, the total magnetization
of the crystal keeps falling to zero. I know this is not correct since the
non-zero magnetization has been verified by others and this fall off to
zero has been happening for several compounds I've tried.
