[gpaw-users] band occupations

[Pawel Zawadzki]

Hi,

log and input files attached.

Pawel

Ask Hjorth Larsen wrote:
> 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
>   

-------------- next part --------------
A non-text attachment was scrubbed...
Name: o_+1.0.py
Type: text/x-python
Size: 1727 bytes
Desc: not available
Url : http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20120221/c5f21ff3/attachment-0001.py 
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: o_+1.0.txt
Url: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20120221/c5f21ff3/attachment-0001.txt