[Wien] k-point sampling

[Jorissen Kevin]

To come back to this question :
 
kgen is a bit of a mess, made up of Peter Blöchl's programs and parts added to implement his code into some old version of the wien code.  I definitely agree that eg. the symmetry operations are taken from case.struct, and not from the symmetry dedicated routines in kgen.  However, I thought that the reciprocal unit cell (which is to be sampled by a uniform mesh and then reduced by symmetry) is calculated by some of the old routines, and these indeed reduce some systems to primitive cells, don't they?
 
Let's go into main.f, and take the example of an F lattice with basis a * (1 0 0), (0 1 0), (0 0 1).  The lattice is read from case.struct.  It is fed into bravai.f, which redefines the basis as a * (1/2, 1/2, 0) etc.  THis is in the variable rbas, which is later used (in main and in arbmsh) by the routine gbas to calculate the reciprocal basis.  This basis defines the reciprocal cell which will be sampled by basdiv, zuord ...
 
 
This is the reason why I referred to the routine bravai.f.
 
Please correct me if I am mistaken.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Peter Blaha [mailto:pblaha at zeus.theochem.tuwien.ac.at] 
	Verzonden: ma 6/28/2004 4:14 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: RE: [Wien] k-point sampling
	
	

	> Kgen may indeed change your lattice.  Check out SRC_kgen/bravai.f to get an idea of what it's doing in your case.
	
	I havn't checked this now, but what I remember is that bravai.f is still
	present (and also called), but actually more or less NOT used !!!
	(most variables (eg. symmetry operations,..) are reset to values from
	case.struct,....)
	
	                                      P.Blaha
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	Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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	Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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