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 !
the NBANDS in G0W0 calculation
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njuxyh
the NBANDS in G0W0 calculation
Last edited by njuxyh on Sat Apr 07, 2012 11:00 am, edited 1 time in total.
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support_vasp
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Re: the NBANDS in G0W0 calculation
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