Both in spin-polarized and non-spin-polarized calculations, nband is the
number of orbitals per spin.
On 29.10.2022 19:24, Peter Blaha wrote:
It is number of orbitals per spin.
Am 29.10.2022 um 19:07 schrieb pboulet:
Dear all,
I have a question regarding the number of orbitals to set in the
case.inhf file when one wants to run a spin-polarized calculation: is
it the total number of orbitals (up+down) or the number of orbitals
per spin?
Thank you
Best regards,
Pascal
Pascal Boulet
—
/Professor in computational materials chemistry - DEPARTMENT OF
CHEMISTRY/
University of Aix-Marseille - Avenue Escadrille Normandie Niemen -
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>
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