the NBANDS in G0W0 calculation
Posted: Sat Apr 07, 2012 11:00 am
hi all :
i want to do a G0W0 calculation. according to the manual, there are two steps in preparatory DFT calculation. In the second step, the NBANDS should inclide a significant number of empty bands, i am wonderding how is NBANDS should be setted, double or triple of the defailt values (NIONS/2+NELEC/2)? or else value. of course, i should set the biggger,the better, but i would like to know some principle.
anyone would help me. Thanks very much !
i want to do a G0W0 calculation. according to the manual, there are two steps in preparatory DFT calculation. In the second step, the NBANDS should inclide a significant number of empty bands, i am wonderding how is NBANDS should be setted, double or triple of the defailt values (NIONS/2+NELEC/2)? or else value. of course, i should set the biggger,the better, but i would like to know some principle.
anyone would help me. Thanks very much !