[Wien] K resolved DOS?

[Peter Blaha]

For PDOS you have to uses also the corresponding partial charges (and 
weight the eigenvalue with the partial charge).
These charges can be found in the case.qtl or case.help* files (and are 
produced using   x lapw2 -qtl or -help_files
Note: with your non-tetrahedral k-mesh you must not use TETRA and the 
calculated EF is meaningless (wrong).

Coriolan TIUSAN schrieb:
> Thanks for the help.
> I would only like to ask for the procedure to follow if I would like to 
> have the partial DOS resolved in kx, ky.
>  From a hystogram after the case.energy file after lapw1 I only get the 
> total k projected DOS.
> 
> With many thanks,
> Coriolan Tiusan
> 
> 
> Peter Blaha a écrit :
>> There's no tool in WIEN2k which can do this.
>>
>> However, this is basically a 1D integral and you can do it yourself.
>>
>> Just select a set of k-points with a given kx,ky, but varying kz and
>> use eg. the case.energy file (after lapw1) to get the energies
>> for all bands at these k-points and integrate this yourself.
>> (eventually, a simple histogramm method with small broadening) will do it.
>>
>> Coriolan TIUSAN schrieb:
>>   
>>> I am strongly interested in k resolved DOS
>>> calculation (i.e. Density of States as a function of kx and ky),
>>> integrating only alonk kz.
>>> The standard options of the code seem to give access to the total DOS
>>> (full integration in k).
>>>
>>> Could you provide my some help within this topics, in which way I should
>>> proceed using the wien2k code to have access to the k resolved DOS?
>>>
>>> With many thanks in advance,
>>>
>>> Coriolan Tiusan
>>>
>>>
>>>
>>> _______________________________________________
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>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>     
>>   
> 
>