[Wien] 2nd question: a different klist

[Peter Blaha]

I guess you need to study a lot more of the basics before starting "programming".

a) k-list: If you really think you need a non-reduced 8x8x8 k-mesh, you could
create a case.struct with just ONE symmetry operation (the identity !) and run
x kgen with this struct file (in addition you should not add "inversion"
(or run x kgen -so for the most recent WIEN2k version).

b) However, this is the "stupid" solution. More efficiently, you can use symmetry
operations and generate the full BZ from the IBZ afterwards.

I don't understand you new question. I guess you want to do some Fourier transformation,
but for sure you don't need to calculate the k-points again ......

fatemeh.mirjani schrieb:
> Dear  users;
> According to my previous question I have another question too.I need the extracting the required coefficients of wave functions with specific kpoints.The specific klist that I want to use is a list of (k+b) vectors that: 
> ----> k belongs to a list of m*n*k mesh ( a regular mesh of kpoints without any reduction, for example for a 8*8*8 mesh I need 512 kpoints; no reduction! ) ----> b-vectors are the first neighbors for each kpoint. I have written a fortran90 program for generating the (k+b) vectors, but I don’t know how I can run wien2k with this klist for extracting the coefficients of wave functions.
> I’m anxiously looking forward your reply and guidelines.
> 
> -- Best RegardsFatemeh MirjaniComputational Condensed Matter Research Lab.ICTP Affiliated Center in Isfahan,Physics Department, Isfahan University of Technology, IranEmail: f_mirjani at ph.iut.ac.ir Tel/Fax Office: +98311-3913746Tel Lab.: +98311-3913731Mobile: +98913-2111369
> _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       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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