[Wien] DOS

[Yongbin Lee]

Dear Prof. Blaha
 Thank you for your help.
Does it make any problem if I just scale down k_z ans use same *.kgen file ?
I have tetragonal structure and generate k-points as standard method.
After that I make new klists by k_x*5, k_y*5, kz, IDIV*5 for 0.0 < k_z <0.1 and
by k_x*5, k_y*5, kz+0.2*IDIV*5, IDIV*5 for 0.2 < k_z <0.3
Can I use these "klist" with standard *.kgen file which generated by "x kgen"
for k-slab DOS ?

 Regards,
 Yongbin
 
> No, not with the standard WIEN2k tools.
> 
> Most easy solution: Select only those k-points you want in your k-region,
> run lapw1, take the resulting case.energy file and create a "histogram"
> of the energies (and broaden it afterwards a bit).
> 
> Alternatively you would have to dig into SRC_kgen and "understand" case.kgen.
> Every tetrahedra has 4 vertices of k-points and by some means you have to
> select, which tetrahedra you want to sum together. These selected summations
> have to be done in SRC_tetra.
> 
> Yongbin Lee schrieb:
> > Dear Users,
> >  Is it possible to calculate DOS for a specific k-space ?
> > I am wondering if I can calculate DOS for just 0.1 < k_z < 0.3 region, not whole
> > zone. 
> > 
> >  Best
> >  Yongbin
> > 
> > 
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> > Wien at zeus.theochem.tuwien.ac.at
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> 
> -- 
> 
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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