[Pw_forum] occupations from input

[Lorenzo Paulatto]

On Tue, September 15, 2009 04:13, sreekar guddeti wrote:
>  nelec=2,
>  OCCUPATIONS
>  2.0 0.0 0.0 0.0 0.0 0.0
>
>  is this correct?

Yes it is.

>  is it necessary to generate a new Al+ pseudopotential with occupations
>  card reading as
>  nl  l   occ
>  3S  0  2.00
>  3P  1  0.00
>  3D  2  0.00

Not at all.

But keep in mind that a calculation for a charged system is a bit
difficult to converge, especially with respect to the cell size.

best regards



-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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