Dear Users
I have optimized 2x2x2 supercell of hexagonal ZnO with doping of Ce, But scf is not converging. Files are attached.
SCF not converfed Ce@ZnO
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abdul_jaleel1
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alexey.tal
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Re: SCF not converfed Ce@ZnO
Hi,
You forgot to attach the files.
You forgot to attach the files.
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abdul_jaleel1
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Re: SCF not converfed Ce@ZnO
Files attached please
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alexey.tal
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Re: SCF not converfed Ce@ZnO
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
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