Dear all, I still have a problems with pp.x in version 5.0.3 and also in version 5.0.99 for Si bulk. Since I used PAW pseudopotentials I wanted to run the bader analysis from "http://theory.cm.utexas.edu/bader/"; and like to have all electrons and not just the 4 valence electrons. But when I create the cube file I do not get all electron with the bader analysis. Did anyone tried the all electron reconstruction? Even with an FFT grid of 200x200x200 instead of the standard 36^3 I just get a total number of electrons of 8 for 2 Si-Atoms. Can someone tell me, if it works for any version of QE with the PAW pseudopotentials from the website to get all electron charge density cube file?
Thanks in advise. -- TU Bergakademie Freiberg Dipl. Chem. Thomas Gruber Institut f?r Theoretische Physik Leipziger Str. 23 / OG. 14 D-09599 Freiberg Tel: +49 3731 39-2006 Email: thomas.gruber at physik.tu-freiberg.de Webseite: tu-freiberg.de -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140506/29bd6eca/attachment.html
