[Wien] K resolved DOS?

[Coriolan TIUSAN]

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
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>     
>
>   


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