Hi,
Sodium metal has an odd number of electrons per primitive unit cell
(which contains a single atom), and however is nonmagnetic. The same
applies to aluminum. This is the result of having a large overlap
between orbitals, making the (in principle) spin up and spin down energy
separation
in a
strongly correlated system.
Kind regards,
Carlos
De: users en nombre de FARAH MARSUSI
Enviado: martes, 16 de julio de 2019 15:43
Para: Quantum ESPRESSO users Forum
Asunto: Re: [QE-users] Odd number of electrons yields even total magnetization
Dear Carlos
Dear Carlos,
If everything in your input file is OK, when DFT suffers so much from self
interaction error, e.g. for a highly correlated system, this may happen. Please
see : " Carbon 144, 615 (2019).
Best wishes,
Farah.
On Tue, 07/16/2019 09:34 AM, "Ayestaran Latorre, Carlos"
wrote:
>
Hi,
I have a system consistent of a diamond slab with a boron substitutional
defect, an adsorbed hydroxyl and an adsorbed hydrogen on the surface. The
system has an odd number of electrons (487) and I run a spin polarized
(nspin=2) structural relaxation (see attached). One would expect an odd
