NBANDSGW: Difference between revisions
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This value usually needs to be increased somewhat for partially or fully | This value usually needs to be increased somewhat for partially or fully self-consistent calculations. Very accurate results | ||
are only obtained when {{TAG|NBANDSGW}} approaches {{TAG|NBANDS}}, although this dramatically increases the computational requirements. | are only obtained when {{TAG|NBANDSGW}} approaches {{TAG|NBANDS}}, although this dramatically increases the computational requirements. | ||
Revision as of 19:43, 7 April 2022
NBANDSGW = [integer]
Default: NBANDSGW = twice the number of occupied states
Description: The flag determines how many QP energies are calculated and updated in GW type calculations.
This value usually needs to be increased somewhat for partially or fully self-consistent calculations. Very accurate results are only obtained when NBANDSGW approaches NBANDS, although this dramatically increases the computational requirements.