Hello,

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?

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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
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Received on 2005-11-09 11:06:28