[QE-users] phonon of 2D materials by tetrahedra_opt method

[Thomas Brumme]

Dear Yipeng,

My guess: Maybe this is due to the fact that a tetrahedron is a 3D object which cannot be properly created by points in a 2D plane...

Kind regards

Thomas Brumme

TU Dresden, Germany
________________________________
Von: users <users-bounces at lists.quantum-espresso.org> im Auftrag von 526587466 <526587466 at qq.com>
Gesendet: Sonntag, 13. Juni 2021 11:14:19
An: QEforum
Betreff: [QE-users] phonon of 2D materials by tetrahedra_opt method

Dear All,

When doing a test of graphene by the tetrahedra_opt  method,  I fount it prints the complete negative frequencies if using the nq (6x6x1), while right for nq (6x6x2) but cost more times.

So, what's wrong?   How to  calculate the phonon of 2D materials by tetrahedra_opt  method.  Should the number of nq3  be larger than 1 for the tetrahedra_opt  method?

Thanks.

Best regards,

Yipeng

Henan Normal University, Xinxiang  China


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