[Pw_forum] phonon calculation

[GAO Zhe]

Dear Abolore Musari:
In my opinion, lots of paper ran DFPT at 4x4x4 q-mesh. Sometimes (not often), 3x3x3 q-mesh may also provide reasonable results.
The easiest way may be similar as k-mesh test, you can gradually increase the q-mesh from 2x2x2 to NxNxN until the frequencies converged (the threshold can be defined by yourself).

--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 



At 2012-08-12 12:47:12,"Abolore Musari" <abmus007 at gmail.com> wrote:
>Dear sir.
>Sir l just want to ask how do l know the proper nq1 nq2 nq3 to use in
>my phonon calculation after my scf calculation.
>Am sorry l ask this type of question l will be so happy if u can kindly explain
>thanks
>Musari. A.A
>UNAAB Nigeria
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