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 [logo.png] Re: [Wien] relaxation of atomic positions with the full ... 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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