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 Paolo > 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
