SCF not converfed Ce@ZnO

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abdul_jaleel1
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SCF not converfed Ce@ZnO

#1 Post by abdul_jaleel1 » Mon Aug 01, 2022 9:13 am

Dear Users
I have optimized 2x2x2 supercell of hexagonal ZnO with doping of Ce, But scf is not converging. Files are attached.

alexey.tal
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Re: SCF not converfed Ce@ZnO

#2 Post by alexey.tal » Mon Aug 01, 2022 9:29 am

Hi,

You forgot to attach the files.

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Re: SCF not converfed Ce@ZnO

#3 Post by abdul_jaleel1 » Tue Aug 02, 2022 6:10 am

Files attached please
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Re: SCF not converfed Ce@ZnO

#4 Post by alexey.tal » Tue Aug 02, 2022 10:15 am

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

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