[CPMD-list] pseudopotential questions

[Axel Kohlmeyer]

On Thu, 18 Oct 2007, Brandon Keith wrote:

hi brandon,


BK> Hi, I'm using cpmd 3.11.1 and doing a Zn-containing compound using 
BK> ZN_SGS, O_MT_GIA_BLYP, C_MT_GIA_BLYP, H_GIA_BLYP pseudopotentials and 
BK> therefore
BK> &DFT
BK>  FUNCTIONAL BLYP
BK> &END 


BK>  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
BK>  WARNING! XC FUNCTIONALS INCONSISTENT FOR ZN_SGS
BK>  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
BK> ...
BK> 
BK> Should I be concerned?  In ZN_SGS it says:

in general, yes.

BK> &ATOM 
BK>  Z  =   30
BK>  ZV =    2
BK>  XC = 1100        .666667
BK>  TYPE = NORMCONSERVING BHS
BK> &END
BK> 
BK> what does 1100 mean?

that means the SGS potential is an LDA pseudopotential
and thus not consistent with the choice of BLYP.
the four digits are the code for echange and correlation
functionals and their respective gradient correction.


   axel.


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BK> 

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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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