[Pw_forum] Details on "third order derivatives not implemented with GGA" error

[Lorenzo Paulatto]

On Wed, 10 Nov 2010 15:03:33 +0100, Paolo Giannozzi  
<giannozz at democritos.it> wrote:
>> I am interested in getting a feel for what would be needed to
>> implement the third derivatives with GGA into the code
>
> a sizable amount of algebra and some coding. See PH/setup_dgc.f90
> and PH/dgradcorr.f90 for derivatives of the XC functional


A PhD student here (T Wassman) has been implementing it for a few months  
now, he is currently testing it. It will be ready sooner or later, but  
don't hold your breath.

If you want to get a feel, you can contact him directly (I'm not sure he's  
following this mailing list) he is Tobias.Wassmann at impmc.upmc.fr.

cheers

-- 
Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Université Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously (take note of the change!):
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/