Getting the following error in the ph.out during the phonon calculation in Quantum espresso.
Band Structure Calculation Davidson diagonalization with overlap %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (232): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...
We've used 3 nodes with 72 cpus. Can anybody tell me what should be done to overcome this error?
The scf calculation before the phonon calculation ran well?
In my experience, the Cholesky diagonalisation fails due to some problem with the pseudopotentials. You should try to change them and see if this removes the error. Sometimes also changing the k-point grid helps.
Regards,
Roberto
Roberto D'Agosta Yes sir scf calculation ran successfully, even in ph calculation dyn0 & dyn1 is also completed.In dyn 2 it's showing error.
I would try to change the mesh in the q-points and see if this helps the numerics. If that fails, I would suggest changing the pseudopotentials.
Regards,
Roberto