Dear Luis If I am correct , I feel that the non-orthonormality of atomic states on different atoms may affect the projected properties like PDOS.
** Best Wishes * ----------------- Masoud Nahali PhD Student of Physical Chemistry Sharif University of Technology * > > Stefano de Gironcoli : > > > the integral of the dos on the energy axis (from -infty to +infty) is > the total number of states in your system ... (the number of plane waves > in your basis) .... can you figure out why ? > the integral of the total pdos over the same interval is the total > number of atomic wavefunctions over which one is projecting ... again, > can you figure out why ? > As NPW >> NATOMWFC no surprise they differ in some portion of the energy > axis. > Since approximations like LCAO are usually reasonable the occupied > portion of the energy axis is usually well described but sooner or > later the pdos must drop to zero while the dos likely goes on for a > while (forever for infinite cutoff). > > hope this helps > stefano > > Luis wrote: > > > Dear QE users, > > > > I have performed a DOS calculation of a metal oxide system with some > > adsorbates. > > Then I plot the total DOS using the file myfile.pdos_tot, and I also plot > > the sum of the PDOS generated by the program sumpdos.x included in the > > Quantum Espresso package. > > In principle both plots should give the same, but what I see is that the > DOS > > plots for the zone of the unoccupied bands do not overlap. In particular, > > the DOS area generated with the sumpdos.x program is considerably > smaller. > > I can't understand why do I encounter this difference. Is there a reason > for > > that? > > > > Thank you > > > > > > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101106/032b9766/attachment-0001.htm
