Hi,
in the online version of the manual I found the statement that NBANDS to be set as "number of occupied bands" for HF-type calculations (http://cms.mpi.univie.ac.at/vasp/vasp/node172.html).
Is there any (physical or technical) reason behind this statement or am I missing a point here?
Should not the inclusion of empty bands speed up the convergence of the electronic iterations (as for all other calculations)?
Additionally, some test calculations revealed that the convergence is (as expected) pretty bad with this setting.
Thanks for suggestions
Ralf.
"NBANDS = number of occupied bands" in HF-type calculations?
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ctcp-nz
"NBANDS = number of occupied bands" in HF-type calculations?
Last edited by ctcp-nz on Mon Aug 03, 2009 2:51 am, edited 1 time in total.
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Re: "NBANDS = number of occupied bands" in HF-type calculations?
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