Wenhao, I do not know about the MSR1a, but sometimes the unrelaxed structure can give you very wrong results, a curious example is Bi, which has a structure very close to cubic P, but if you put it as cubic P the results are completely different.
Now, relaxing a structure is quite demanding, but my feeling is that the functional is not that important since all the electrons contribute to the forces. Pablo ________________________________ De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Hu, Wenhao <wenhao...@uiowa.edu> Enviado: domingo, 31 de enero de 2016 01:30 p. m. Para: email@example.com Asunto: [Wien] A basic question about full hybrid functional calculation 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 [http://www.mail-archive.com/logo.png]<http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html> Re: [Wien] relaxation of atomic positions with the full ...<http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html> www.mail-archive.com Re: [Wien] relaxation of atomic positions with the full hybrid functionals. tran Fri, 25 Dec 2015 11:11:41 -0800
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