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,
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:
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
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