Electronic scf in first ionic relaxation step not converging
Posted: Sat Nov 01, 2014 8:00 am
Dear Vasp users,
I have been using VASP for doing full relaxation of a cell with 60 atoms. I set ISIF=3 and IBRION=2.
In the first ionic step electronic energy is not converging.
I would like to ask you if it is necessary to have electronic convergence in the first ionic step.
If yes, then please tell me what is the solution.
Thanking you in advance.
I have been using VASP for doing full relaxation of a cell with 60 atoms. I set ISIF=3 and IBRION=2.
In the first ionic step electronic energy is not converging.
I would like to ask you if it is necessary to have electronic convergence in the first ionic step.
If yes, then please tell me what is the solution.
Thanking you in advance.