[Wien] DOS

[Peter Blaha]

No, I don't think so.
In the kgen file it is said, which k-points form the vertices of a 
tetrahedra, i.e.
1st tetrahedra, built by k-points 1,2,5,9
2nd    "                          n,m,o,p
and so on.
When you change the mesh, this assignment will not hold anymore. In 
particular at the border of the BZ some tratrahedra will consist of 
k-points from the "left" and "right" side of the BZ and thus I doubt it 
would would still fit.

Yongbin Lee schrieb:
> 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
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> 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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>>
> 
> 
> 
> 
> 
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