Page 1 of 1

optical properties calculation

Posted: Tue Nov 02, 2010 1:49 am
by zhu
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.

optical properties calculation

Posted: Thu Nov 04, 2010 3:18 pm
by jlbettis
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.

optical properties calculation

Posted: Fri Nov 05, 2010 1:09 am
by zhu
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?