[QE-users] space_group and nbnd in nscf bands calculation

[Paolo Giannozzi]

On 1/14/25 09:06, Dr. Sheharyar Pervez Assistant Professor FES wrote:
> While using the |space_group| option for bands calculation, should | 
> nbnd| correspond to the number of Kohn-Sham states for the symmetry 
> inequivalent atoms or the total number of atoms in the unit cell?

the latter: total number of Kohn-Sham states in the system. "nat" 
instead is the number of _symmetry-inequivalent_ atoms in this 
particular case

Paolo
> 
> Regards.
> 
> 
> 
> 
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216