NBANDSGW: Difference between revisions
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Revision as of 11:02, 3 March 2019
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 selfconsistent calculations. Very accurate results are only obtained when NBANDSGW approaches NBANDS, although this dramatically increases the computational requirements.