ABINIT Discussion Forums

Hello ABINIT users

Because of time restriction on running jobs I have to perform response function calculations for different k points and also atoms individually. I mean I have to do calculations for one atom and one kpoint and repeat it for other kpoints and same atom. Then go to next atom and so on. I wonder to know that is mrgddb capable to merge all resulted DDBs correctly?

Best regards,Payam Norouzzadeh

mrgddb should be fine. It is able to merge (valid) DDB files from any number of different runs, each with a given q-point, perturbation atom and direction.

If you want to be sure, you can do a dry run, with very low ecut and 1-2 k-points, and try to merge the resulting ddb files.

matthieu