[Pw_forum] symmetrized projection in atomic projected DOS

alan chen 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.

Hanghui Chen
Department of Physics,
Yale University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080227/89e9964c/attachment.html>

More information about the users mailing list