Calculation does not converge. showing error

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
akanksha_goyal
Newbie
Newbie
Posts: 2
Joined: Mon Jul 17, 2023 6:31 am

Calculation does not converge. showing error

#1 Post by akanksha_goyal » Mon Jul 17, 2023 6:36 am

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.

pedro_melo
Global Moderator
Global Moderator
Posts: 133
Joined: Thu Nov 03, 2022 1:03 pm

Re: Calculation does not converge. showing error

#2 Post by pedro_melo » Mon Jul 17, 2023 9:35 am

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

Post Reply