optical properties calculation

Message

zhu · #1 Post by **zhu** » Tue Nov 02, 2010 1:49 am

Dear all,
Is it necessary to increase NBANDS in selfconsistent calculation before optical properties calculation, since NBANDS should be doubled with respect to VASP default value in optical properties calculation according to the VASP Guide?
Is it necessary to increase k-points in selfconsistent and non-selfconsistent calculation in optical properties calculation?

Thanks.

jlbettis · #2 Post by **jlbettis** » Thu Nov 04, 2010 3:18 pm

If you want to do it right.... Do a K-Point convergence test, see the VASP tutorials online... Then I think you can just use the same KPOINTS for both non-scf and scf. Yes increase NBANDS.

zhu · #3 Post by **zhu** » Fri Nov 05, 2010 1:09 am

Thank you for your reply. Did you mean that I should increase the NBANDS in both non-scf and scf, or only in non-scf?