[Pw_forum] pp.x problem and doubts related to the point keyword
Davide Tiana
d.tiana at bath.ac.uk
Thu Apr 12 12:49:08 CEST 2012
I am trying to write a xsf file with the LUMO electron charge density
using pp.x. I am in doubt with the meaning of kpoint option. Indeed if
I don't put that keyword (or if I chose gamma point) the program crash.
"
Calling punch_plot, plot_num = 7
Plotting k_point = 0 band = 49
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from local_dos : error # 1
wrong kpoint specified
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
"
Everything works fine if I put kpoint=1 or 2
what is the correct meaning of this keyword?
What I think is that, using kpoint=X, the properties is calculated at
a specific point instead of in all the reciprocal space (i.e. all the
point used during pw.x calc). Is this correct? if yes, how Can I
calculate a properties over all the reciprocal space?
Thanks a lot
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