[Pw_forum] ecutvcut in Hybrid functionals
Jianpeng Liu
jpliu at physics.rutgers.edu
Mon Nov 19 20:05:10 CET 2012
Dear QE users and developers,
I am doing hybrid-functional calculations, and I am confused about the
setting of ecutvcut. In the examples of Si, for pbe0-type hybrid
functional, the ecutvcut is set to be 0.7Ry, while for hse-type hybrid
functional with a screened Coulomb potential, ecutvcut is just set as
default which is 0.0Ry. Could anyone explain why? For a typical
semiconductor with s or p valence orbitals, what kind of ecutvcut value is
recommended?
Thanks a lot.
best,
Jianpeng Liu
-------------------------------------
Ph.D. candidate,
Department of physics and astronomy,
Rutgers University
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