[Wien] A basic question about full hybrid functional calculation

[tran at theochem.tuwien.ac.at]

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 ...
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> Re: [Wien] relaxation of atomic positions with the full hybrid functionals. tran Fri, 25 Dec 2015 11:11:41 -0800
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>