[gpaw-users] band occupations

[Ask Hjorth Larsen]

Hi

On Tue, 21 Feb 2012, Pawel Zawadzki wrote:

> Dear Users,
>
> I am calculating a system with 31 electrons.
> But when I sum occupations (divided by the kpoint weight) at the gamma
> point I get 29 electrons in total, 13 and 16 in 1/2 and -1/2 spin
> channels, respectively.
>
> Is this right?
>
> Gamma point:
> ################
> spin 1/2
> KS eigenvalues [Ha], occupations/k.weight
> -0.821031392715 1.0
> -0.769530281476 1.0
> -0.769530281476 1.0
> -0.769410555845 1.0
> -0.335959984098 1.0
> -0.335959984098 1.0
> -0.335959984098 1.0
> -0.242072030451 0.999999935448
> -0.242072030451 0.999999935448
> -0.242072030451 0.999999935448
> -0.242010234931 0.99999993324
> -0.242010234931 0.99999993324
> -0.242010234931 0.99999993324
> -0.195906638232 0.000189921954503
> -0.195906638232 0.000189921954503
> -0.195906638232 0.000189921954503
> -0.0265704483112 3.72007597602e-44
> ...
> 13 electrons of spin 1/2
>
> ################
> spin -1/2
> KS eigenvalues [Ha], occupations/k.weight
> -0.833574545265 1.0
> -0.784179945114 1.0
> -0.784179945114 1.0
> -0.783665635412 1.0
> -0.344750327264 1.0
> -0.344750327264 1.0
> -0.344750327264 1.0
> -0.25476890016 1.0
> -0.25476890016 1.0
> -0.25476890016 1.0
> -0.254516135642 1.0
> -0.254516135642 1.0
> -0.254516135642 1.0
> -0.210365858717 0.999999999504
> -0.210365858717 0.999999999504
> -0.210365858717 0.999999999504
> -0.0297526319671 4.12554355103e-34
> ...
> 16 electrons of spin -1/2
>
> BR
> Pawel

Can you attach the log file?

Regards
Ask