[Q-e-developers] SOGGA exchange

[Paolo Giannozzi]

On Thu, 2014-01-02 at 10:13 -0800, Wellendorff, Jess wrote:

> It appears to me that the implementation of the SOGGA xc functional
> is incomplete in Modules/funct.f90. 

oops...I made a quick fix, please try the svn version.

About your next question: it is quite common that new functionals
are added first in the spin-unpolarized version. I don't know
exactly what the state of spin-polarized vdW functionals is, but
they were not implemented at all some time ago.

P.

> The SOGGA exchange has igcx=17, but this case is not implemented in
> the gcxc and gcx_spin subroutines. Using SOGGA in the current
> implementation is therefore equivalent to "input_dft='sla+pw+pbc' ",
> i.e. LDA exchange + PBE correlation.
> 
> 
> Sincerely,
> Jess Wellendorff
> 
> -----------------------------------------------------------------------
> Dr. Jess Wellendorff
> Postdoctoral Researcher
> SUNCAT Center for Interface Science & Catalysis
> SLAC National Accelerator Laboratory, U.S.A.
> -----------------------------------------------------------------------
> 
> 
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222