[QE-users] the 2D structure wrong wrong total_weight

[Zimmi Singh]

Dear Developers and Users,

I am writing to echo the same problem that Zhouchao is facing.
I am trying to calculate the phonon dispersion of TMDs (a two-dimensional
material) using a gamma-centered k mesh of 13*13*3. However, I get the
weightage error (just like Zhouchao) while using q points of 2*2*1, 3*3*1,
and 4*4*1. I have previously edited the wsweight.f90 (following Prof. Paolo
Giannozzi advice in this forum). I have gone through the entire mailing
list and found out that a lot of users have faced the same problem. So, I'd
like to ask for your help.

On Tue, May 16, 2023 at 7:19 PM zhouchao via users <
users at lists.quantum-espresso.org> wrote:

> Dear Developer,
>
> I have calculated the phonon spectrum of a 2D material using a K-point of
> 20201 and q-point of 4 4 1. However, I encountered an error message "wrong
> total_weight" when processing q2r.x and matdyn.x. I have attached my input
> file for your reference. I have searched online tutorials and attempted to
> recompile wsweight.f90 by changing nx to 3, but it didn't work. Hence, I am
> seeking your assistance to resolve this issue.
>
> Moreover, I would like to enquire if it is possible to apply van der Waals
> correction when calculating electron-phonon coupling for 2D materials. Will
> it affect the result? Thank you in advance for your kind assistance.
>
> Best regards,
> zhouchao
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-- 
*Best Regards*
Zimmi Singh

*Doctoral Candidate*


*Department of Metallurgical and Materials Engineering Indian Institute of
Technology, Kharagpur Kharagpur, India*
*Mob No. 9935804727*
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