[QE-users] Phonon calculations with different parallelization

Dear All, My Phonon calculations provide different frequency values for different parallelization on the cluster especially for the total number of processors used. Is it possible or I am doing something very wrong? As vibrational frequency is gauge invariat how it can be possible? Thanks,

[QE-users] Re: Fail in running koopmans

Dear Zongyi Wang, you are using an old input file, n_max_sc_steps was renamed alpha_numsteps. You can check the valid input variable at the Koopmans website: https://koopmans-functionals.org/en/latest/input_file/workflow_keywords.html If you have other question related to the koopmans package in

[QE-users] Fail in running koopmans

Dear all I am running the Koopmans example using QE7.2 but I am troubled with the error it shows: KeyError: 'n_max_sc_steps is not a valid setting' I don't know whether I had made any mistake in my input file or the file I sbatch my command to the cloud supercomputer My ozone.json file is

Re: [QE-users] Convergence not achieved in 'relax' calculation

Hello Prasad, it is the scf calculation that is not convergence, the fact that you are doing a "relax" is not relevant in this case. Because you are using DFT+U, this is unfortunately often the case. The usual reccomendations apply: