Dear Fthenakis, Thanks for your quick reply. The negative PDOS DOES happen even when the angular channel is "s", which is certainly orientation independent. How to explain this then? Yet I've never encountered the same problem if I were tusing VASP or DACAPO (both are plane-wave based packages) (if I remember well). Any ideas? Best regards, Bing
> Date: Sun, 12 Apr 2015 10:53:59 +0300 > From: [email protected] > To: [email protected] > Subject: Re: [SIESTA-L] negative PDOS > > 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 > ********************************************************** >
