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SCF not converfed Ce@ZnO
Posted: Mon Aug 01, 2022 9:13 am
by abdul_jaleel1
Dear Users
I have optimized 2x2x2 supercell of hexagonal ZnO with doping of Ce, But scf is not converging. Files are attached.
Re: SCF not converfed Ce@ZnO
Posted: Mon Aug 01, 2022 9:29 am
by alexey.tal
Hi,
You forgot to attach the files.
Re: SCF not converfed Ce@ZnO
Posted: Tue Aug 02, 2022 6:10 am
by abdul_jaleel1
Files attached please
Re: SCF not converfed Ce@ZnO
Posted: Tue Aug 02, 2022 10:15 am
by alexey.tal
It can be quite difficult to converge a system with 4f electrons. The general recommendations for improving the convergence are provided on the
wiki.
Here are some things that you could try:
- If you have the charge density or orbitals from the structure optimization calculation, use that for restarting your electronic optimization
- Reduce the mixing parameter AMIX and increase the number of iterations
- Converge the charge without spin-polarization first