Thanks again Dr Gavin for the explanation
Since the total potential Vt is calculated by the program lapw0, we can
find in the repertory SRC_lapw0 how the diiferent parts are implemented and
their formulas.
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse:
Thanks again Dr Gavin for the explanation
Since the total potential Vt is calculated by the program lapw0, we can
find in the repertory SRC_lapw0 how the diiferent parts are implemented and
their formulas.
On other side, I think the new library LIBXC contains all the formulas of
the didderent par
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane
Reggad [jazai...@gmail.com]
Gesendet: Montag, 16. Januar 2017 13:27
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] The correlation and exchange formulas of potential and
energy for PBE functional
Thank you Dr Gavin for yo
Yes I have read this subject but I am looking the formulas of GGA(PBE)
functional
Dr gavin has given a reference for the formulas for the energy parts but i
am still waiting for the potential parts.
Thank you Dr Gerhard for the effort
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
.ac.at] im Auftrag von Abderrahmane
Reggad [jazai...@gmail.com]
Gesendet: Montag, 16. Januar 2017 13:27
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] The correlation and exchange formulas of potential and
energy for PBE functional
Thank you Dr Gavin for your ansswer
It's what I am look
Thank you Dr Gavin for your ansswer
It's what I am looking for .
What about the formulas of the potentials Pc and Px?
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
___
On page 111 in section 7.1.3 of the WIEN2k 16.1 usersguide [
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ],
there is:
XC_PBE : GGA PBE [Perdew et al., 1996]
That is the article:
J. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation
Made Simple, Phys. R
Thank you Mr Boulet for you reply.
I have already done this search and I couldn't find the formulas
implemented in the wien2k code for the functional PBE.
Pc(pbe),Px(pbe),Ec(pbe) and Ec(pbe)?
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: B
Hello,
just google « pbe density functional » and you will get the reference to the
relevant paper.
Best regards,
Pascal
Le 13 janv. 2017 à 19:46, Abderrahmane Reggad a écrit :
> Dear wien developpers
>
> I need the formulas of the correlation and exchange potentials and energies
> (Pc, Px
Dear wien developpers
I need the formulas of the correlation and exchange potentials and energies
(Pc, Px, Ec and Ex) for the functional PBE implemented in the wien2k code .
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN
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