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 -- Luis Mart?nez Suarez Lehrstuhl fuer Theoretische Chemie Ruhr-Universitaet Bochum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101105/3c9ed0b2/attachment.htm
