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 **********************************************************
