[Pw_forum] graph of band structure of bi layer graphene

[Elie Moujaes]

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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