Dear Yongduo Liu, ??? wrote: > Dear all > > > Does any body know what is the setting of Wigner Seitz radii in > the DOS projection/?
I don't think there is such parameter in the program which computes Projected DOS (projwfc.x), since it uses atomic wavefunctions to build the projections. These wavefunctions extend over the whole space (although, for practical purposes, they may be considered to be vanishing far enough from the atom - and its periodic replicas - on which they are centered), hence the overlap between a KS eigenstate and an atomic wavefunction is computed by integrating their product over the whole unit-cell. Regards, GS > What is the default value and how to reset it? > > > Thanks very much! > > > Yongduo Liu > > Materials Science & Engineering > University of California, Los Angeles > / > ------------------------------------------------------------------------ > ??????????MSN??? ????? <http://cn.msn.com/> > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
