[Wien] how to calculate the DOS of p(sigma) or p(pi)

[Jorissen Kevin]

Hello Yushan,
 
Whether this is possible, depends on your system.  Eg. I've done it myself for systems like graphite.  What you have to do is decompose the DOS not only w.r.t. L but also w.r.t. M.
Eg. in the case of graphite, if you choose the z axis perpendicular to the graphitic planes and x,y in the planes, then the pi-component is equal to the L=1,M=0 DOS, and the sigma is equal to the sum of 0,0 and 1,-1 and 1,1.
To get the l,m decomposed DOS:
* finish a SCF calculation
*go into case.struct and set isplit to 99 (this is not in w2web structgen, you have to edit the file - be careful, it's formatted!  So if you replace 4 by 99, delete a white space)
*run lapw2 -qtl
*now select the correct columns in case.int to get 0,0;1,0 etc.
*add the columns yourself
*publish a pi,sigma paper yourself :-) 
 
Careful : your coordinate system is important!  Be aware of local rotation matrices etc.
 
let me know if you have problems,
 
Kevin.
EMAT, UA, Belgium.
 
 

	-----Oorspronkelijk bericht----- 
	Van: Yushan Wang [mailto:wys at UDel.Edu] 
	Verzonden: wo 10/8/2003 1:58 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] how to calculate the DOS of p(sigma) or p(pi)
	
	

	Dear users
	in many papers, the auther gave the DOS of P(sigma) or P(pi),I do not
	understand how they got them. do you know? thanks
	yushan wang
	
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