[Wien] lattice change mBJ+SO

[emami seyyed amir abbas]

Dear users 

I am trying to run mBJ+SO for a cubic structure. Also i need to investigate the 
effect of lattice change on its magnetic properties. As i know for GGA 
calculation, i can just change the lattice and again run_lapw. But for mBJ we 
need some initialization. By this explanation, is it possible for mBL+SO to 
just change the lattice and again run_lapw without re-initializing. 

regards
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[Wien] difference between Wien2k tar file and wien2k executable file

[Dr. K. C. Bhamu]

Dear Prb Blaha

What is the difference between Wien2k tar file and wien2k executable file?

Sincerely

Bhamu
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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.



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Re: [Wien] lattice change mBJ+SO

[tran]

Yes, initialization is necessary only for the lattice.

On Fri, 25 Dec 2015, emami seyyed amir abbas wrote:


Dear users

I am trying to run mBJ+SO for a cubic structure. Also i need to investigate the 
effect of lattice change on its magnetic properties. As i know for GGA 
calculation, i can just change the
lattice and again run_lapw. But for mBJ we need some initialization. By this 
explanation, is it possible for mBL+SO to just change the lattice and again 
run_lapw without re-initializing.

regards



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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
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