[Wien] About isplit!!

[Jorissen Kevin]

You can also change isplit before starting scf; it does not matter.  Isplit is merely an output parameter for lapw2; it does not influence the calculation in any way (except that lapw2 might be a little faster or slower, maybe).
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Saeid Jalali [mailto:sjalali at phys.ui.ac.ir] 
	Verzonden: ma 3/15/2004 5:37 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] About isplit!!
	
	

	Hi Zu,
	The ISPLIT comes back to its proper initial value since it is set by
	symmetry program to specify the decomposition of lm. This is done based on
	the symmetry of your case. Thus to be not meaningless changing ISPLIT,
	proper knowledge about the new symmetry, i.e. lattice type or more
	specifically space group, atomic positions, multiplicities/equivalency or
	more specifically point groups, is also required. In this case, one needs
	only once (with no need to go through a complete SCF) to rerun lapw1 and
	lapw2: x lapw1 and x lapw2 -qtl.
	
	Sincerely yours,
	Saeid.
	
	>   I am trying to plot the DOS for a system including the transitional Co
	element with space
	> group Pnnm. The case.struct shows the parameter ISPLIT=8, in order to get
	the t2g and eg
	> partial DOS instead of the dxy,dyz,dxz,dx2y2,and dz2 DOS for Co d states,
	I forced the
	> ISPLIT to 2, however I found that the ISPLIT is still the initial value
	(8) after running
	> the SCF. If any one can give me an answer?
	
	
	
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