[Wien] keys when I plot band structure showing s, p, d, f character,

[Tarik Ouahrani]

Dear Professor Peter Blaha



	
	
	
	

Thank you a lot for your answer, I just
installed xmgrace and looked in the fortran codes (spag.f,defins.f)
to generate spaghetti plot and specialy in the part READ QTL FILE,  

             if(label1(1:1).eq.'0')
label1(1:1)='s,'

             if(label1(1:1).eq.'1')
label1(1:1)='p,'

             if(label1(1:1).eq.'2')
label1(1:1)='d,'

             if(label1(1:1).eq.'3')
label1(1:1)='f,'
I would like to know how to remind
s,p,d,f character separetly  to plot  it with grace



best regards 





> Date: Thu, 27 Nov 2008 13:54:41 +0100
> From: pblaha at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] keys when I plot  band structure showing s, p, d,	f character, 
> 
> This is not yet supported in standard WIEN2k spaghetti. You can only
> plot ONE type of character (or a sum) at the same time.
> Eventually one could play some tricks with the postscript files and
> overlay them (using different colors or the xmgrace option), but this requires
> that you understand postscript.
> 
> (If somebody wants to implement that, he is very welcome and I'll take it
> over in the official version...)
> 
> Tarik Ouahrani schrieb:
> > 
> > dear Wien2k user
> > I have a question how to introduce keys when I plot  band structure 
> > showing s,p,d,f character,
> >  it's all about the paper of  C. Ambrosch-Draxl ( [cond-mat/0402523] ) 
> > figure 5 page 23.
> > 
> > thanks
> > 
> > 
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> -- 
> 
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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