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

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Re: [Wien] relaxation of atomic positions with the full hybrid functionals. 
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