How to set up OPBE in cp2k

[Conrad]

Dear Jianmin,


When you want to use an exotic XC functional, it is better to use the LIBXC 
library.
All available functionals are shown here: 
http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_3.0_functionals
(Assuming you built CP2K with LIBXC version 3.0. Older versions are 
elsewhere on the website.)

In your input you include the functional like this:

            &XC_FUNCTIONAL
                &LIBXC
                    FUNCTIONAL GGA_XC_OPBE_D
                &END LIBXC
            &END XC_FUNCTIONAL

In this case, as it is a GGA functional there is nothing else to be done. 
If it was a hybrid functional, for example, you would need also to make a 
HF section. 

For your pair potential section, set REFERENCE FUNCTIONAL to OPBE. 

I'm not familiar with this functional, but this should be sufficient. Try 
this and see if it works for you.
It runs on my machine. Do some benchmarking before doing any production 
runs, of course. 

Best wishes,
Conrad


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160718/9b2a9477/attachment.htm>