[Pw_forum] scf calculation of isolated atom

[udayagiri sai babu]

Thank you for the answer GS and Lorenzo. I am using 10 occupations per line
in the occupations card as you suggested and It is not giving any error now.


On Tue, Oct 6, 2009 at 6:18 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:

> In data 06 ottobre 2009 alle ore 11:34:33, udayagiri sai babu
> <udayagiri3 at gmail.com> ha scritto:
> > I got an error saying *"strange occupations:number of electrons from
> > occupations is wrong"*. I undestood like my occupation card is not
> > matching with my "nbnd" value but i could not correct it can somebody
> > give me some
> > suggestion.
>
> In QE versions 4.0.x and before the occupations you had to specify at most
> ten occupations per line, you input would work this way:
>
> OCCUPATIONS
> 1  1 1 1  1  1 1 1 1 1
> 0 0 0
> 1  1 1 1  0  0 0 0 0 0
> 0 0 0
>
> QE 4.1 and newer do not have this limitation.
>
> best regards
>
>
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>
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-- 
U.Saibabu
PhD student,
Deformation mechanisms modeling group,
Materials engineering department,
IISc Bangalore,
India.
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