[Pw_forum] symmetrized projection in atomic projected DOS
chenhanghuipwscf at gmail.com
Thu Feb 28 05:01:31 CET 2008
Dear PWSCF users,
I have a question about the flag 'lsym' in the atomic projected DOS (
projwfc.f90). The flag 'lsym' is set .true. by default. I ran it both with
'lsym' = .true. or .false. and found that if the Block state is
nondegenerate, the decomposition into atomic orbitals is the same no matter
whether 'lsym'=.true. or .false. However for those degenerate states, the
coefficients are different. For example, if there are three degenerate Block
states and 'lsym'=.true., the coefficients in the decomposition (i.e.
modulous square of the overlap) are the same for these three states.
If 'lsym' = false, the coefficients are different in the three states.
So why are the results different if 'lsym' = true and false? And which
one is correct?
What is symmetrized projection?
Thank you in advance.
Department of Physics,
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