[QE-users] Problems while calculating electron - phonon coupling

Dear community, I have a problem during the phonon calculations. After completing the vibration parts, the program fails to calculate the electron - phonon coupling constants. It happens even if I give it an additional 10 hours for this task. What might be the reason? Yours faithfully, Piotr Szkudl

[QE-users] using pwcond.x to calculate conductivity of magnetic tunnel junction

Dear QE Developers Exploring the details of the pwcond.x code, I repeat the example SrRuO3/BaTiO3/SrRuO3 provided on the website https://iramis.cea.fr/Pisp/alexander.smogunov/PWCOND/examples.html As is seen, an error occurred during my repetition: "Error in routine gep_x(406): error on zggev"

[QE-users] Effective mass

Dear QE I would calculate the effective masse of the Surface state of Cu(111) How can I find effective mass from band structure? Best Regards *---* *Imane BEZZAOUI PhD Student* *---* *Laboratory of Industrial Engineering and Seismic Engineering.* *Nationa

[QE-users] Problem to get epsilon.out

Hi, I was trying to implement epsilon.x < epsilon.in > epsilon.out. But I got the following error. %% task # 0 from grid_build : error # 1 USPP are not implemented %%%

[QE-users] Error in bandstructure with TB09

Dear Quantum Espresso users, I am trying to calculate the bandstructure of KCuS using PBE and meta-GGA including SCAN and TB09. I have used norm conserving pseudopotential. The band gap obtained using SCAN is greater than PBE as expected and the topology of the band structure calculated usin