[Wien] DOS over certain volume in the BZ

[Lukasz Plucinski]

Dear WIEN users,

Please see my initial question below.

Modifying tetra will be probably the last resort for me.

I would like to construct a new case.klist file using my own script, 
being able to precisely control which points in the BZ are taken into 
account. I understand that case.klist file contains weights for optimal 
sampling of the zone using less k-points, however, I am interested in 
simple cases and the number of k-points is not an issue, I could do very 
dense sampling and constant weight for all points.

Also sometimes my BZ volume would be on the boundary between the first 
and second BZ thus I am not really interested to work in the IBZ.

I wonder if (after running the scf cycle) I could create a new 
case.klist_band file (containing dense, uniform mesh of points in the 
interesting volume of BZ, e.g. sphere, cube, or cylinder), and then run

x lapw1 -band
x lapw2 -qtl -band
x tetra

to get the DOS of this volume ? Does this makes sense ?

Regards,

Lukasz



Peter Blaha wrote:

Yes, you can run first an scf cycle with a medium k-mesh, then run   x 
kfen and create a dense mesh and continue just with lapw2, 2,tetra

However, you will have to modify tetra to sum the  DOS only over 
certain tetrahedra (covering the volume you are interested in).


>> > > Hello,
>> > > 
>> > > I would like to calculate the density of states over a certain volume in
>> > > the BZ. I think that it would require to sample this volume with many
>> > > k-points, i.e. prepare a new case.klist file. However, I guess that by
>> > > default the DOS utility is using the k-points which were used in the SCF
>> > > cycle.
>> > > 
>> > > Would it work to create new case.klist_band, then run
>> > > x lapw1 -band
>> > > x lapw2 -qtl -band
>> > > x tetra ?
>> > > 
>> > > I guess the only precaution when creating new k-list file would be to make
>> > > sure the k-point sampling is dense enough (which gets more important when
>> > > strongly dispersive bands are present in the interesting BZ volume).
>> > > 
>> > > Regards,
>> > > 
>> > > Lukasz
>> > >   
>>     

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