Dear PWSCF users and developers,
I am trying trying to find the band structure of bi layer graphene using pw
package. Everything goes fine until i execute?
/espresso-4.1.2/bin/bands.x<bigraphene.bands.in>bigraphene.bands.out then the
output looks like:
Program POST-PROC v.4.1.2 starts ...
Today is 25Mar2010 at 15:13:13
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
negative rho (up, down): 0.214E-04 0.000E+00
what does the negative rho means and why the up rho is not exactly zero? When
the graph is plotted using plotband.x I get a fairly decent graph but at the
left corner I get some vertical thick lines (appearing on the negative side
whereas the graph looks ok). I need to know what is this rho related to and how
to make it exactly zero. is it by choosing a convenient degauss value?
Thanks
Elie Moujaes
University of Nottingham
NG7 2RD
Nottingham
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