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 **************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121123/0cdea41d/attachment.html
