Re: [Wien] relaxation of atomic positions with the full hybrid functionals

[tran]

Indeed, forces are not implemented for hybrid functionals. Also not for
SOC. So, no relaxation of atomic positions is possible.

On Thu, 24 Dec 2015, kadda AMARA wrote:


so much the better it is very cold here !!!
(correct me if I am wrong)
relaxation of atomic positions is possible only for functionals for which the 
forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is not the 
case with spin-orbit coupling
or the full hybrid functionals.



___
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

Re: [Wien] relaxation of atomic positions with the full hybrid functionals

[delamora]

Dear Kadda,

A friend published a paper related to this issue;

http://nopr.niscair.res.in/bitstream/123456789/29246/1/IJCA%2053A%288-9%29%20949-957.pdf

Evaluation of hardness in Kohn-Sham theory with local 
...
nopr.niscair.res.in
Indian Journal of Chemistry Vol. 53A, Aug-Sept 2014, pp. 949-957 Evaluation of 
hardness in Kohn-Sham theory with local density and generalized gradient 
approximations

Although he only works with LDA and GGA, but it seems that gives an idea about 
the issue that you are interested.

He also works with deMon2k and not with WIEN2, but do not worry, deMon 
and Demon different, ha, ha.


Pablo




so much the better it is very cold here !!!
(correct me if I am wrong)
I cannot correct you since I do not know where you are!

relaxation of atomic positions is possible only for functionals for which the 
forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is not the 
case with spin-orbit coupling or the full hybrid functionals.
About this I think you are right. As I said, for forces the type of 
functional is not that important and better heat your room with a more 
efficient heater!

Saludos from Mexico City (North of Mexico can be quite cold this time 
of the year)

Pablo
___
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

Re: [Wien] relaxation of atomic positions with the full hybrid functionals

[delamora]

so much the better it is very cold here !!!
(correct me if I am wrong)
I cannot correct you since I do not know where you are!

relaxation of atomic positions is possible only for functionals for which the 
forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is not the 
case with spin-orbit coupling or the full hybrid functionals.
About this I think you are right. As I said, for forces the type of 
functional is not that important and better heat your room with a more 
efficient heater!

Saludos from Mexico City (North of Mexico can be quite cold this time 
of the year)

Pablo
___
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

Re: [Wien] relaxation of atomic positions with the full hybrid functionals

[delamora]

My impression is that for the forces the full hybrid functionals won't give you 
better results, but your computer will get much hotter!!!



De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de kadda AMARA 

Enviado: jueves, 24 de diciembre de 2015 06:24 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] relaxation of atomic positions with the full hybrid functionals

Hi,
Is it possible to perform relaxation of atomic positions (mini or MSR1a) with 
the full hybrid functionals?
best regards
___
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

Re: [Wien] relaxation of atomic positions with the full hybrid functionals

[kadda AMARA]

so much the better it is very cold here !!!
(correct me if I am wrong)
relaxation of atomic positions is possible only for functionals for which
the forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is
not the case with spin-orbit coupling or the full hybrid functionals.
___
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