[Pw_forum] Pseudopotential Co

[Álvaro Alves]

Hi Lorenzo.  What are other ways to specify the occupation of up and down orbitals ? And where can I find information about these other ways?

regardsA. S. Santos
Universidade Federal Fluminense - Rio de Janeiro - Brasil

--- Em seg, 22/9/08, Lorenzo Paulatto <paulatto at sissa.it> escreveu:
De: Lorenzo Paulatto <paulatto at sissa.it>
Assunto: Re: [Pw_forum] Pseudopotential Co
Para: asafis at yahoo.com.br, "PWSCF Forum" <pw_forum at pwscf.org>
Data: Segunda-feira, 22 de Setembro de 2008, 4:53

Álvaro Alves ha scritto:
Anyone can check my input and tell me where is the error?   

when doing fully relativistic pseudos, you have to specify the
occupation of up and down orbitals even in the all electron configuration.
This can be done in several ways, but if you prefer to use the compact
notation, like this:
    config='[Ar] 3d7.0 4s2.0 4p0.0',
then you should specify the occupations in the following way:
    config='[Ar] 3d4.0 3d3.0 4s1.0 4s1.0 4p0.0 4p0.0',

but it will still be wrong, because you have made a mistake in the
pseudo occupations, putting one excess electron in the 3d-up channel.

regards

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



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


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