Dear QE Users,
As a beginner of QE, I get problem in understanding some keywords in PW.x, it
will be very kind of you to give me a more
detailed explanation:
nbnd: acturally I do not know how to use this parameter , sometimes, a lot of
levels appear in the valence bands, but only several in the conduction band.
so I want to know how can I accurately set the parameter, then can
obtain the energy levels properly.
nosym: if it is true, that means the symmetry in the structure will be ignored?
nraise: how can we define one "nraise" step, it is the same as one time step if
we set nraise=1;
many thanks for you help.
2010-09-30
archygu,NTU
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