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, t...@theochem.tuwien.ac.at < t...@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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