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

[Rubel, Oleg]

Dear Asif,

I am glad it worked for you. I think your unfolded band structure is OK. I am not sure what you refer to as "numerical precision of the unfolding procedure", but sometime weights go down to 0.0001. So, 0.2 is not so small. The plotting script has a weight threshold to display (wth = 0.05; % threshold weight). The default is 0.05. Everything less than that will not be displayed. You can set it to =0 and see what happens.

> ... bands with Bloch weight < 0.2 in just below the conduction band.

I see a low-weighted conduction band at K point, but it is not below the band edge, which is between K-Gamma. Maybe you can highlight the band in question and enclose the folded band structure you refer in the text.

> 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?

It would be beneficial to increase the supercell size to better represent a random structure, if this is what you aim at.

Thank you
Oleg

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Asif Ali <asifa at iiserb.ac.in>
Sent: Wednesday, January 12, 2022 04:52
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] fold2bloch: unfolded band-structure plot have addition bands

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<mailto: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<mailto: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
>

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Thanks and Regards
Asif Ali


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Thanks and Regards
Asif Ali