Hello everyone,
I mean that calculation progress is defined;
1- Energy cut-off convergence
2-Kpoints convergence
3- using these cut off energy and kpoints value, geometric optimization
4- scf calculation usign energy cut-off, kpoints and lattice parameters and atomic positions.
5-nscf calculation usign energy cut-off, kpoints and lattice parameters and atomic positions.
6-Required physical properties
I am not sure when scf calculation have to run.
Best
The process you have outlined is essentially correct. In certain cases you can skip step 4 as the ncsf (bands) runs can start from the geometrical relaxation part.
in certain cases, you might need to work on the degauss value (for metal) and, important, on selecting the pseudo potentials. This last step might be relevant for certain properties like magnetism that sometime hinges on very small energy differences.
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