[Q-e-developers] SOGGA exchange

[Wellendorff, Jess]

Hi Paolo,

On Jan 2, 2014, at 11:01 AM, Paolo Giannozzi wrote:

> 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.
Cool, I will.
> 
> 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.
I think spin-polarized vdW-DF and rVV10 came along with the merge of the rVV10 branch to trunk.
- Jess
> 
> 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.
>> -----------------------------------------------------------------------
>> 
>> 
>> _______________________________________________
>> Q-e-developers mailing list
>> Q-e-developers at qe-forge.org
>> http://qe-forge.org/mailman/listinfo/q-e-developers
> 
> -- 
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222 
> 

-----------------------------------------------------------------------
Dr. Jess Wellendorff
Postdoctoral Researcher
SUNCAT Center for Interface Science & Catalysis
SLAC National Accelerator Laboratory, U.S.A.
-----------------------------------------------------------------------