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