Dear Amin, ecutvcut is ignored is exxdiv_treatment is different from vcut_ws. Which is the case by default. We leave this variable there only because you could have chosen to set exxdiv_treatment="ecut_ws", and in this case (and ONLY in this case) you need a reasonable value for ecutvcut.
cheers Layla 2012/11/23 Amin Torabi <mtorabi at uwo.ca> > Dear Layla > > You said that "ecutvcut is a parameter which is not strictly bonded to > hybrid functional parameters, but to strongly anisotropic supercells" > So, why do we have ecutvcut=0.7 in the PBE0 example for bulk Si? > > > > > On Fri, Nov 23, 2012 at 2:31 AM, Layla Martin-Samos < > lmartinsamos at gmail.com> wrote: > >> Dear Leonardo and Jianpeng, the "issue" is that HSE contain only the >> shortrange part of coulomb potential for the fock term (thas why HSE >> contain an exponential with a screening lenght). Ecutvcut, spehrical cutoff >> and all similar tricks APPLY ONLY for the "REAL" Coulomb potential, the >> FULL Coulomb potential. So, one has to be very careful when dealing with >> hybrids that do not contain the full coulomb potential. >> > > > > -- > *************************************** > Amin Torabi > Ph.D. Student > Chemistry Dept. > Western University > London, On Canada, N6A 5B7 > Phone: 519-661-2111 Ext: 87871 > **************************************** > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121126/0f8fa952/attachment.html
