[Pw_forum] problems with pp.x plot_num=[8,17]

[Thomas Gruber]

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 für 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