[Wien] fold2bloch: unfolded band-structure plot have addition bands

[Asif Ali]

Dear Sir,

I am thankful for your help. I am able to plot the correct unfolded band
structure with the update plotting script.

I have one more question regarding the bands with small Bloch vector
weights. In my calculated band structure (M_0.5M'_0.5 X_2), there are bands
with Bloch weight < 0.2 in just below the conduction band. However these
bands are clearly seen in the folded band structure.
My question is that is this due to the numerical precision of the unfolding
procedure which leaves some bands behind or if it is real how to
confirm/check such a thing?
I am enclosing the figure for your reference. I have increased the marker
size 20 for a clear view of low weight bands.

Looking forward to hearing from you

Thankyou and Regards
Asif

On Wed, Jan 12, 2022 at 3:16 PM Asif Ali <asifa at iiserb.ac.in> wrote:

> Dear Sir,
>
> I am thankful for your help. I am able to plot the correct unfolded band
> structure with the update plotting script.
>
> I have one more question regarding the bands with small Bloch vector
> weights. In my calculated band structure (M_0.5M'_0.5 X_2), there are bands
> with bloch weight < 0.2 in just below the conduction band. However these
> bands are clearly seen in the folded band structure.
> My question is that is this due to the numerical precision of the
> unfolding procedure which leaves some bands behind or if it is real how to
> confirm/check such a thing
>
>
> I am enclosing the figure for your reference. I have increased the marker
> size 20 for a clear view of low weight bands.
>
> Looking forward to hearing from you
>
> Thankyou and Regards
> Asif
>
>
> On Wed, Jan 12, 2022 at 12:41 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
> wrote:
>
>> Resent from Oleg Rubel:
>>
>> Dear Asif,
>>
>> I reproduced your problem. It happens during plotting and related to the
>> way a distance is calculated between a segment in k space and a point.
>>
>> The GitHub now contains an updated version of plotting scripts
>> (https://github.com/rubel75/fold2Bloch-Wien2k/tree/master/Utils).
>>
>> There is _no_ need to recompile fold2bloch or redo WIEN2k calculation.
>>
>> Enclosed is the unfolded band structure of 2H-WS2 (2x2x2 supercell) vs
>> WIEN2k primitive cell to verify that it works.
>>
>> Thank you for the bug report!
>>
>> Best regards
>> Oleg
>>
>>
>> Am 11.01.2022 um 17:53 schrieb Asif Ali:
>> > Dear Sir,
>> >
>> > Thankyou for your response. Yes, I am working with WS2 and similar
>> > systems. At the moment,  I was doing LDA calculation and I plan to do
>> > LDA+SO calculations.
>> >
>> > Regards
>> > Asif
>> >
>>
>> --
>> --------------------------------------------------------------------------
>> 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
>>
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>
>
> --
> Thanks and Regards
> Asif Ali
>


-- 
Thanks and Regards
Asif Ali
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