[Wien] A basic question about full hybrid functional calculation

[Laurence Marks]

As a clarification, this means that neither MSR1a nor PORT will work
correctly with full hybrids or SOC.

What could be done is to incorporate a code such as PRAXIS (e.g.
https://people.sc.fsu.edu/~jburkardt/f_src/praxis/praxis.html) into PORT do
do a derivative-free optimization. If anyone is interested in doing some
coding let me know.

On Sun, Jan 31, 2016 at 2:02 PM, tran at theochem.tuwien.ac.at <
tran at theochem.tuwien.ac.at> wrote:

> Forces for full hybrid functionals are wrong. The same when SOC is
> included whatever is the functional used (LDA, GGA, LDA+U, etc.).
> However, for on-site eece hybrids (without SOC), forces are ok.
>
> Onn, 31 Jan 2016, Hu, Wenhao wrote:
>
> >
> > Hi, All:
> >
> >
> > According to the link:
> >
> >
> >
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html
> >
> >
> >
> > It seems that it's impossible to realize atomic position relaxation with
> full relaxation functional. Then, does it mean that the forces
> obtained with MSR1a are
> > all wrong? I'm also wondering whether the calculation without atomic
> relaxation is accurate enough to describe the system.
> >
> >
> > Best,
> >
> > Wenhao
> >
> > [logo.png]
> > Re: [Wien] relaxation of atomic positions with the full ...
> > www.mail-archive.com
> > Re: [Wien] relaxation of atomic positions with the full hybrid
> functionals. tran Fri, 25 Dec 2015 11:11:41 -0800
> >
> >
> >
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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