[Wien] K resolved DOS?

Peter Blaha pblaha at theochem.tuwien.ac.at
Sat Sep 20 11:26:30 CEST 2008


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


More information about the Wien mailing list