Dear all,

In the molecular ADF program you can specify the PBE subkey in the SCF
block key.
However, in the periodic structure program BAND the PBE subkey is not
recognized
in the SCF block key, which means that then the default LDA potential is
used.

Best regards,
Erik van Lenthe
SCM

>
> There is only one proper way of specifying the PBE functional and that is
>
> *XC
> GGA PBE
> END
> *
> any reference to LDA parts should be avoided when using GGA functionals
> (unless you know what you are doing).
>
> On Nov 8, 2005, at 8:45 PM, Eugene Kadantsev wrote:
>
> (1) I am running some calculations on bulk MoS2 with adf/band
> 2005.01 and
> I want to do a pbe calculation. I specify
> xc
> xonly
> gga always PBEx PBEc
> end
>
> this seems to have no affect on the construction of fragments, SCF
> procedure and so on...
> I end up with formation energies which are the same as if xc block
> was ommitted
> (ie. default lda calculation) . On the other hand, if I say
> xc
> gga always becke perdew
> end
> everything works as it should - I get gga results. Is pbe functional
> works in band?
>
>
> 末末末末末末末末末末末末末末末末末末末末末末
> dr. Marcel Swart
>
> Theoretische Chemie
> Vrije Universiteit Amsterdam
> Faculteit der Exacte Wetenschappen
>
> De Boelelaan 1083
> 1081 HV Amsterdam
> The Netherlands
>
> Tel +31-(0)20-5987619
> Fax +31-(0)20-5987629
> E-mail m.swart_at_few.vu.nl
> Web http://www.few.vu.nl/~swart
> 末末末末末末末末末末末末末末末末末末末末末末
>
>
Received on 2005-11-09 11:30:39