I got the negative values of the PDOS while using double zeta polarized basis set implemented within the SIESTA...Are these basis sets non-orthogonal?
On Sun, Apr 12, 2015 at 1:40 PM, Emilio Artacho <[email protected]> wrote: > 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, > [email protected], +34 943 574 4000, http://theory.nanogune.eu > > On 12 Apr 2015, at 09:53, [email protected] 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 > > ********************************************************** > > > -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 700009, West Bengal, India.* * Ph no-+91-9830512232*
