The mentioned well-known problem is related with the use of non-orthogonal basis sets. For orthogonal ones the PDOS is definite positive, which is what people expect. But for non-orthogonal ones that is not the case (although negatve values tend to be small since the diagonal bit dominates and that one is positive)
Emilio -- Emilio Artacho CIC Nanogune Consolider, and Cavendish Laboratory, University of Cambridge Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, e.arta...@nanogune.eu, +34 943 574 4000, http://theory.nanogune.eu On 12 Apr 2015, at 09:53, fthe...@iesl.forth.gr wrote: > This is a well known "problem", but has not to do with SIESTA. It has to > do with the physical meaning of the decomposition of DOS to PDOS. If you > decompose to orbitals with different orientation you may probably not have > those "problems". > > Zacharias Fthenakis > >> Dear siesta users, >> Has any one encountered the problem of negative value of projected DOS >> which is calculated with the mprop utility? It seems quite unreasonable >> for me, any ideas how this come out? >> >> Best regards, >> Bing > > > ********************************************************* > Dr Zacharias G. Fthenakis > Research Associate > Institute of Electronic Structure and Laser (I.E.S.L.) > Foundation for Research and Technology Hellas (FO.R.T.H.) > Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece > Phone +30 2810 391824 > FAX +30 2810 391305 > webpage: http://esperia.iesl.forth.gr/~fthenak > ********************************************************** >
