[Wien] ELNES: ISPLIT 88 or 99 - II

[Jorissen Kevin]

Yes, you are making errors, but you're not to blame.  I'll give you some extra info.
Isplit 88 is meant for elnes calculation with F option, and isplit 99 is meant for H option.  The most relevant difference is, however, that F is not working and H is.  So you need isplit 99 and H option (also for crystals with higher symmetry !!).
 
Now, to make things work, you must do the following things :
* go into SRC_lapw2/modules.F.  In the beginning, you will find the parameter lxdos.  Change it to 3 and recompile the program.  Copy the executables to $WIENROOT.
* go into SRC_tetra/param.inc.  Set lxdos to 3 and mg to 273.  Recompile and copy tetra to $WIENROOT.
 
In your calculations, you must do the following :
*converge the scf.
*now change the k-mesh : use one generated with the same struct-file but without any symmetry (only the identity).
*go into case.struct and change isplit to 99 for the atoms for which you want to calculate orientation resolved eels.  Careful, case.struct is a formatted file!!  change eg ' 2' to '99' and not '2' to '99'.  You probably have to do this by hand, because structgen doesn't show isplit, and it tends to change isplit back to the default value.  So stay out of structgen for a while.
*run x lapw1 and x lapw2 -qtl for this k-mesh (later, you can change back to the normal k-mesh if you wish, as long as you keep the case.qtl file)
*calculate eels (x initelnes, x tetra, x telnes) with option H selected in case.innes.
 
This will work!  Good luck,
 
Kevin.
EMAT, University of Antwerp, Belgium.
 
 

	-----Oorspronkelijk bericht----- 
	Van: Bertoni Giovanni [mailto:giovanni at cemes.fr] 
	Verzonden: ma 12/8/2003 9:26 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] ELNES: ISPLIT 88 or 99 - II
	
	

	Dear users,
	
	putting ISPLIT=88 or ISPLIT=99 I have the error in lapw2
	
	'LAPW2' - LXDOS must be 3 for ISPLIT=99 or 88
	
	what does it mean? probably I'm doing an error somewhere..
	please tell me.
	giovanni.
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