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

Paolo Giannozzi paolo.giannozzi at uniud.it
Thu Apr 24 03:33:13 CEST 2014

On Mon, 2014-04-21 at 17:31 +0200, Thomas Gruber wrote:

> 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 different 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.

plot_num=0 doesn't require wavefunctions, so no consistency check 
is performed; plot_num=8 requires them, so a check is performed, 
but it is done in the wrong place. It should be fixed now (once
again: I was convinced that it was already fixed). Thank you for
reporting this


> 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.

Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 

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