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## Summary:

- How to determine the k offset to obtain the converged value for physical property in the first-principles calculation.

## Main Question or Discussion Point

Dear all,

As I know, in the calculation of physical property of solid, e.g. optical property. The k offset is often used to generate the k-grid to avoid no enough weight at high symmetry k points in the calculations. For example, for GaAs, an offset of 0.5 0.5 0.5 could be used to calculate the second-harmonic generation (second-order polarizability). Alternatively, an arbitrary offset such as 0.25 0.5 0.625 could be used.

Now my question is how to determine whether I have selected an appropriate k offset or not. By comparing with experimental results, or others?

Best regards,

Youzhao Lan

Zhejiang Norm. Univ.

China

As I know, in the calculation of physical property of solid, e.g. optical property. The k offset is often used to generate the k-grid to avoid no enough weight at high symmetry k points in the calculations. For example, for GaAs, an offset of 0.5 0.5 0.5 could be used to calculate the second-harmonic generation (second-order polarizability). Alternatively, an arbitrary offset such as 0.25 0.5 0.625 could be used.

Now my question is how to determine whether I have selected an appropriate k offset or not. By comparing with experimental results, or others?

Best regards,

Youzhao Lan

Zhejiang Norm. Univ.

China