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 < [email protected]> 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 > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- *Best Regards* Zimmi Singh *Doctoral Candidate* *Department of Metallurgical and Materials Engineering Indian Institute of Technology, Kharagpur Kharagpur, India* *Mob No. 9935804727*
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
