[Q-e-developers] on message for ecutrho>4*ecutwfc in NCPP case

H. Lee hjunlee at gmail.com
Wed Apr 5 10:42:40 CEST 2017


Dear developers:

I have one (very simple) question on the message saying "no reason to have
ecutrho>4*ecutwfc" when double grid and norm-conserving pseudopotential
(NCPP) are used.

I think that when NCPP includes core correction parts, partial core parts
might not be treated correctly in the soft grid and sometimes need larger
grid (double grid) depending on the shape (for instance, the much smaller
partial core radius).

Do I understand mistakenly?

Sincerely,

Hyungjun Lee
Institute of Physics, EPFL
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