In the calculation of projected DOS, symmetry is used to perform the average over k-points (only k-points in the irreducible Brillouin Zone are available). One might instead sum over all k-point, use symmtery to compute only inequivalent atoms. You cannot do both at the same time.
Pa;p On Sun, Apr 9, 2017 at 6:42 AM, balabi <[email protected]> wrote: > Thank you so much, Paolo! > I now know how to use crystal_sg. But I just realized that to specify > crystal structure in 'crystal_sg' is actually equivalent to 'crystal'. > Because inside PW, they both processed to same thing by dist.x. > However, I don't understand why the output of PDOS or KPDOS contains > multiple of inequivalent atoms? For example, silicon has two atoms in a > primitive cell. If we want to use 'crystal' we have to specify two atoms. > While if we want to use 'crystal_sg', we only need to specify one atom, > because the two silicon atoms is equivalent in a primitive cell. But the > PDOS output contains both atoms although the content is the same. At first, > I thought if I specify 'crystal_sg', I could output only inequivalent PDOS > files. However, I am wrong. > So my question is why QE outputs duplicated PDOS file for equivalent atoms? > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
