[QE-users] any tool to get real space force constant from shifted q grid or manually q grid phonon calculations?
Lorenzo Paulatto
paulatz at gmail.com
Thu May 10 06:41:39 CEST 2018
Hello,
the cost of computing the phonon dos with matdyn is zero, compared to the
cost of the phonon calculation itself.
--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers
On 10 May 2018 06:31, "Yi Wang" <wangwy13 at gmail.com> wrote:
Dear everyone,
As I understand, the q2r.x works only on gamma centered q grids for the
DFPT calculations. However, is there any tool to calculate the real space
force constant for the shift q points calculations and the manually q grid
calculations?
If it is possible, I want to test the phonon DOS calculation on some
smaller q grids for the sake of saving cost.
Thank for your guidance.
Yi Wang
Nanjing University of Sci. & Tech.
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