Dear all, I recognized two problems with pp.x in version 5.0.3 and also in version 5.0.99 for Si bulk. In all cases I have done a previous scf calculation to create a save folder with "wf_collect=.true.". "plot_num=0" works fine, but: 1. plot_num=8 I have the same input file, just with the differenz plot_num and I got the error, that "the calculation was run with a different number of cores. Use wf_collect=.true". The scf calculation has been run with different number of cores, but I used "wf_collect=.true." and for plot_num=0 it works. 2. plot_num=17 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.
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
