[Wien] finding density of states for individual bands

[Peter Blaha]

Actually, this should not be a problem for a dense k-mesh. Dense mehes 
have mostly "general k-points"(kx,ky,kz all different) and thus no 
symmetry. Such "bands" always split due to the non-crossing rule since 
all eigenvalues have the same irrep.

Crossing-/anti-crossing is important only along high-symmetry 
lines/points, but a "DOS" originates mostly from the volume of the BZ, 
not from high-symmetry points.

PS: I must however admit, that I'm rather skeptical of "bandwise 
analysis". I'd prefer "energy-ranges" for analysis (analyse the partial 
DOS for dominating reagions of a certain partial DOS and run lapw2 
(maybe EFG-split) for this energy region.

This could produce an analysis (eg. for a distorted octahedron) like: 
The distorted "t2g"-like bands contribute by +2 V/m**2 to the EFG, while 
the "eg"-like states contribute with -4 V/m**2, ......

On 10/12/20 9:17 AM, Pavel Ondračka wrote:
> The problematic part is that while joint claims it can give you a DOS
> for just one band (with the switch 2), this is actually not a DOS of a
> single band but of a single band index. This will be the same thing
> only if there is no band crossing (the difference will be obvious if
> you do energy band structure plot with x spaghetti with and without
> running x irrep before).
> 
> Best regards
> Pavel
> 
> On Sun, 2020-10-11 at 05:58 +0000, Lee, Yongbin [A LAB] wrote:
>> I guess you can do it with "joint".
>> Check *.injoint which is at page 170 in UG.
>>
>> Yongbin
>>
>> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
>> Joseph Ross <jhross at tamu.edu>
>> Sent: Saturday, October 10, 2020 4:40 PM
>> To: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
>> Subject: [Wien] finding density of states for individual bands
>>   
>> We have a semimetallic system which has an indirect overlap of some
>> rather convoluted bands at Ef. In order to better understand the
>> holes vs. electrons in this system we would like to find the density
>> of states (and partial densities if possible) associated with
>> individual bands, rather than the total. From my understanding &
>> reading through the users guide, I think this is not a feature
>> included in wien2k. However if we are overlooking something, or if
>> there is a separate package that we could use to extract this type of
>> information, we would be interested to know. Any suggestions on this
>> are welcome.
>> -Joe Ross
>> -------------------------
>> Joseph H. Ross Jr.
>> Professor
>> Department of Physics and Astronomy
>> Texas A&M University
>> 4242 TAMU
>> College Station TX  77843-4242
>> 979 845 3842 / 448 MPHY
>> jhross at tamu.edu / http://faculty.physics.tamu.edu/ross
>> -------------------------
>>
>> _______________________________________________
>> 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
>> _______________________________________________
>> 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
> 
> _______________________________________________
> 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
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------