[Wien] [Extern] Re: Partial DOS calculation alomnh high symmetry direction

[Coriolan TIUSAN]

Thanks a lot for your quick answer!

Kind regards,

C. Tiusan


La 14.11.2020 10:58, Peter Blaha a scris:
> I'm not sure what the purpose of this should be, but anyway:
>
> Generate the desired k-mesh using xcrysden
>
> x lapw1 -band
>
> This gives you case.energy, where all energies are listed in a fairly 
> convenient way.
>
> Now you need to write your own program, forinstance with a Histogram 
> method.
>
> Generate an energy grid with a delta-E and count the number of 
> eigenvalues within each delta-E
>
>
> Am 14.11.2020 um 08:52 schrieb Coriolan TIUSAN:
>
>> Dear wien2k users,
>>
>> I have a technical question if somebody could help from own 
>> experience or provide some hints.
>>
>> I would like to calculate DOS by only considering the k points 
>> belonging to one specific high symmetry direction (not from all the 
>> BZ). For instance Delta direction....
>>
>> Do you have any suggestion for doing that with existing/implemented 
>> wien2k tools?
>>
>> I know that using xcrysden one can generate the klist (like for bands 
>> calculations). However, I see two problems:
>>
>> (i) First, without using the kgen script the case.kgen would miss...
>>
>> (ii) Second,as clearly mentioned in the user guide, in  order to 
>> calculate DOS a case.vector file corresponding to a “tetrahedral” 
>> k-mesh is required, k-mesh as for band structurenot being suitable.
>>
>> However, I wonder if there would be any possibility to do the single 
>> k line (high-symmetry direction) DOS projection?
>>
>> With thanks in advance and kind regards,
>>
>> Coriolan Tiusan
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at: 
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html