On Feb 28, 2008, at 5:01 , alan chen wrote: > 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?
hint: - your third question should be the first one (and the only one) - your second question doesn't make any sense: both are correct (hopefully) - your first question doesn't make any sense either: they differ because they are (slightly) different quantities - the answer is contained in your observations Disclaimer: I didn't write that part of the code Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
