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Calculation does not converge. showing error

Posted: Mon Jul 17, 2023 6:36 am
by akanksha_goyal
This is the message shown:
BRMIX: very serious problems
the old and the new charge density differ

The calculation is not completing even a single ionic step.

Re: Calculation does not converge. showing error

Posted: Mon Jul 17, 2023 9:35 am
by pedro_melo
Dear akanksha_goyal,

Could you provide us more information about the calculations you are trying to run, such as the INCAR, KPOINTS, POSCAR, and POTCAR, as well as an example of an output or log file? Otherwise it will be very hard to help you.

Kind regards,
Pedro Melo