[QE-users] [SPAM] Inquiry Regarding the libxc

Dear Quantum ESPRESSO Community, I am currently working with Quantum ESPRESSO version 7.0 and Libxc version 6.0.0. The functional I am using is specified as Input_dft='XC-000I-000I-000L-130L-707L-000I'. For the Meta-GGA exchange, I have selected the TASK exchange functional with id=707.

[QE-users] Inquiry Regarding the atomic displacement in Phonon Calculation

Dear QE Community, I hope this message finds you well. First and foremost, I want to express my gratitude for the assistance and guidance you have provided in the QE community, which has been immensely beneficial to me. I have a long-standing question that I hope you can help me with. In

[QE-users] the units of the phonon linewidth

Dear Quantum ESPRESSO Experts, I hope this message finds you well. I am writing to seek clarification on the units of the phonon linewidth, specifically within the elph.gamma* output in Quantum ESPRESSO. Could you kindly confirm whether the units of the phonon linewidth in elph.gamma* are

[QE-users] vdw function with e-ph?

Dear QE Developer, I hope you are doing well. I am writing to inquire about the possibility of using the vdW-DF functional to calculate electron-phonon coupling in Quantum ESPRESSO. I have attempted to do so, but have encountered a segmentation fault error (SIGSEGV). I would greatly

[QE-users] sorry for the n! problem with the SCAN functional

Dear QE Developer, I apologize for bothering you with a question that has likely been asked many times on this forum. I am running into the following error message with the input_dft='scan' interface using the libxc library: "S matrix not positive definite or / the charge is wrong". I have

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

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

[QE-users] davcio error in phonon restart

Dear QE expert, I have encountered an error while restarting the phonon module to calculate electron-phonon coupling. Specifically, I received the error message "Error in routine davcio (20): error reading file "/data/home/zhouchao/zc/diborides/MoTiB2/./tmp/_ph0/Mo1Ti1B4.q_4/Mo1Ti1B4.wfc42"

[QE-users] The issue with calculating phonons is that it can be challenging

Dear QE expert, I am writing to inquire about a phonon self-consistent calculation issue that I am facing. Specifically, my system is currently being calculated up to the fourth Q-point, but I am unable to continue with the self-consistent calculation beyond this point. After stopping the

[QE-users] Query regarding error in latest QE version 7.0

Dear QE expert, I hope this email finds you well. I am writing to seek your assistance on an issue I encountered when using the latest version of Quantum Espresso (QE) v7.0. When I input the PW file for my simulation, the program encountered an error and crashed. Surprisingly, when I tried to

[QE-users] [SPAM] How to deal with a mode of phonon spectrum that cannot converge

How to deal with a mode of phonon spectrum that cannot converge, how to make it converge, tried many methods, but can not be solved?? how to explain this problem, what is the reason, is it a problem of the structure itself, how to analyze it? As shown in the end of the attachment, the first 10