[Pw_forum] Plot of charge density for specific band and kpoint

[Robert Hembree]

Dear PWSCF forum,

I want to calculate the average  value of the position operator in the
gamma->X direction for several k-points in an orthorhombic supercell.
Directly using wavefunctions has given me a huge amount of trouble so now I
wish to try doing so using thecharge density n_{j,k}(x). The system is not
spin polarized. Perhaps this is me being dumb, but the documentation leaves
me unclear as to how to do this. 

Does one use pp.x or plotrho.x to accomplish this?

If one must use plotrho.x is there an input file description online
anywhere? I looked and didn't find one

If one uses pp.x what is the correct combination of options? I have tried
plot num = 0 which did not allow me to specify the band number or kpoint.

I also tried plotnum = 7. It was unclear to me what data I was actually
generating. When one specifies the kpoint as an integer how does one
correlate which kpoint they are plotting for with the integer they enter? Is
the gamma point represented as 0 or as 1? Since I want the charge density
along the x direction do I set the spin_component = 1 despite the fact that
I have set this as a an unpolarized case? 

What are the units in the output and what does each column represent? There
seems to be no listing in the documentation, or is it included in the output
when I was using a gnuplot 1D output.

 

Sorry for the long winded question, but I am really a bit lost on this at
the moment. 

 

Robert Hembree

QTP

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