Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-17 Thread Abderrahmane Reggad 
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: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963 <+213%20561%2086%2019%2063>
Algerie
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Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-17 Thread Abderrahmane Reggad 
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 parts for energy and potential.

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
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Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-16 Thread Gavin Abo 

From what I see at that link, the exchange-correlation energy is given by:

Exc = Ex + Ec (1)

The exchange-correlation potential [ 
http://susi.theochem.tuwien.ac.at/events/ws2015/Tran-talk_xc.pdf (slide 
5) ] is:


Vxc = d(Exc)/d(rho) (2)

Plugging (1) into (2):

Vxc = d(Ex + Ec)/d(rho) (3)

From the sum-rule [ 
https://en.wikipedia.org/wiki/Sum_rule_in_differentiation ]:


Vxc = d(Ex)/d(rho) + d(Ec)/d(rho) (4)

Let (4) take the form:

Vxc = Vx + Vc (5)

where

Exchange potential: Vx = d(Ex)/d(rho) (6)

Correlation potential: Vc = d(Ec)/d(rho) (7)

Page 112 of the WEIN2k 16.1 usersguide has:

individual keywords : EX_PBE EC_PBE VX_PBE VC_PBE

In some form, those are probably the potential equations that the PBE 
code is based on.
If not, at least the variable names Vx and Vc in equation (6) and (7) 
match quite nicely with the keywords VX_PBE and VC_PBE, respectively.


On 1/16/2017 11:39 AM, Fecher, Gerhard wrote:

Did you read and understand 
https://en.wikipedia.org/wiki/Local-density_approximation ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [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 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

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Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-16 Thread Abderrahmane Reggad 
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
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-16 Thread Fecher, Gerhard 
Did you read and understand 
https://en.wikipedia.org/wiki/Local-density_approximation ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [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 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


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Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-16 Thread Abderrahmane Reggad 
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
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Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-15 Thread Gavin Abo 
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. Rev. Lett. 77, 3865 (1996) [ 
https://doi.org/10.1103/PhysRevLett.77.3865 ]


It looks like equation 3 and equation 10 in the article is Ec and Ex for 
PBE, respectively.


On 1/14/2017 5:17 AM, Pascal Boulet wrote:

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, 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 DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-14 Thread Abderrahmane Reggad 
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: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-14 Thread Pascal Boulet 
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, 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 DEFLA 
> Tel: +213(0)561861963
> Algerie
> 
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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[Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-13 Thread Abderrahmane Reggad 
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 DEFLA
Tel: +213(0)561861963
Algerie
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