[Pw_forum] ecutvcut in Hybrid functionals

[Amin Torabi]

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
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