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: wien@zeus.theochem.tuwien.ac.at
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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