Re: [QE-users] any tool to get real space force constant from shifted q grid or manually q grid phonon calculations?

[Yi Wang]

Dear Dr. Lorenzo Paulatto,

Thanks for your reply

Yes, I understand the cost of phonon is the critical part.

For clarification, I meant if I perform phonon calculation on less q points (not on full gamma centered MP grids), how could I get reliable real space force constants toward the calculation of DOS.

Yi Wang

Nanjing University of Sci. & Tech.

On 5/10/2018 12:42，Lorenzo Paulatto<paul...@gmail.com> wrote：

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" <wangw...@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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