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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