SCF not converge! - Githubissues

hello-arun / tutorials

Tutorials of codes such as VASP, Quantum Espresso and Lammps

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SCF not converge! #1

Open hello-arun opened 2 years ago

hello-arun commented 2 years ago

If sometimes SCF do not converge there could be many possible approach to achieve.

Try using some smearing. When smearing is off it is harder for system to relax.
You may try decreasing mixing-beta.
You can start with some higher threshold for scf convergence and then slowly decreasing that in multiple scf runs untill we reach upto required accuracy.