On Mon, Nov 30, 2015 at 2:06 PM, Lorenzo Paulatto < [email protected]> wrote:
> Dear Anjali, > as far as I know, you currently cannot do most of post-processing on top of > exact-exchange (aka hybrid) functionals. > True, but I do not see any reason why PDOS shouldn't work with hybrid functionals (and in fact it works for me, at least for a simple case) Paolo > > kind regards > > On Monday, November 30, 2015 04:54:38 PM Anjali Singh wrote: > > Hello Everyone, > > > > I am trying to do projrcted density of states (PDoS) calculation on the > top > > of HSE calculation which is giving me following error: > > > > *Error in routine exx_n_plane_waves (1): **you must initialize the grid > > first* > > > > Can somebody help me in fixing this error? > > > > Regards, > > Anjali Singh > > PhD student > > Material Theory Group > > Theoretical Science Unit > > Jawaharlal Nehru Centre for Advanced Scientific Research > > Jakkur,Bangalore 560 064 > > India > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Université Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www.impmc.upmc.fr/~paulatto/ > 23-24/4é16 Boîte courrier 115, > 4 place Jussieu 75252 Paris Cédex 05 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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