Re: [Wien] fold2bloch: unfolded band-structure plot have addition bands
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 on behalf of Asif Ali 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 mailto:as...@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 mailto:pbl...@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: bl...@theochem.tuwien.ac.at<mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at -___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@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 -- Thanks and Regards Asif Ali -- Thanks and Regards Asif Ali ___ Wien mailing list Wien@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
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 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 > 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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at >> >> -___ >> Wien mailing list >> Wien@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 >> > > > -- > Thanks and Regards > Asif Ali > -- Thanks and Regards Asif Ali ___ Wien mailing list Wien@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
Re: [Wien] fold2bloch: unfolded band-structure plot have addition bands
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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at -___ Wien mailing list Wien@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
Re: [Wien] fold2bloch: unfolded band-structure plot have addition bands
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
On Tue, Jan 11, 2022 at 8:04 PM Rubel, Oleg wrote:
> Dear Asif,
>
> thank you for the detailed description! It will allow me to recreate the
> case on my end. I will get back soon. I assume you deal with MoS2?
>
> Best regards
> Oleg
>
> On Jan 8, 2022, at 12:47, Asif Ali wrote:
>
>
> Dear Wien2k users,
>
> I am calculating band structure for 2x2x2 supercell of hexagonal MX2 TMDC.
> The required K-path is G (0 0 0) - M (1/2 0 0) - K (1/3 1/3 0) - G. But the
> unfolded band plot has some additional bands in M-K direction.
>
> Below I describe the steps used for unfolding using fold2bloch tool:
>
> To get the folded k-path, fold.m file is used (
> https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/Utils/ubs_dots.m
> ).
> And used this path for "x lapw1 -band".
>
> Copied the case.vector, case.struct, case.klist_band to f2b folder and
> successfully run " fold2Bloch -c case.vector 2:2:2"
>
> The plotted band structure using matlab script looks fine (compared with
> the parent unit cell).
> But the problem is that there are some extra bands appearing in the K-M
> direction. For example, the band in M-K direction beginning from -0.4 eV,
> should not be present.
>
> --modification in fold.m
> kpath = [0 0 0;
> 1/2 0 0;
> 1/3 1/3 0;
> 0 0 0]; % desired k-path after unfolding
>
> --generated case.klist_band is attached (LDA.klist)
>
> --ubs_dots.m modified
> %% Init. parameters
> KPATH = [0 0 0;
> 1/2 0 0;
> 1/3 1/3 0;
> 0 0 0]; % k-point path
> FOLDS = [2 2 2]; % multiplicity in the corresponding directions used when
> constructing the super-cell
> KLABEL = {'G'; 'M';'K';'G'};
> finpt = 'LDA.f2b'; % input file name
>
> --generated plot, unfoldedband.jpg (I can send a better quality figure by
> email)
>
> Please help me to resolve this issue.
>
> Thankyou and Regards
> Asif Ali
>
> --
> ---
> Asif Ali
>
> PhD student, Department of Physics
>
> Indian Institute of Science Education and Research Bhopal
>
> Bhopal Bypass Road, Bhauri
>
> Bhopal - 462 066, M.P. (INDIA)
> ---
>
>
> ___
> Wien mailing list
> Wien@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@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
>
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Re: [Wien] fold2bloch: unfolded band-structure plot have addition bands
Dear Asif,
thank you for the detailed description! It will allow me to recreate the case on my end. I will get back soon. I assume
you deal with MoS2?
Best regards
Oleg
On Jan 8, 2022, at 12:47, Asif Ali wrote:
Dear Wien2k users,
I am calculating band structure for 2x2x2 supercell of hexagonal MX2 TMDC. The required K-path is G (0 0 0) - M (1/2 0 0) - K (1/3 1/3 0) - G. But the unfolded band plot has some additional bands in M-K direction.
Below I describe the steps used for unfolding using fold2bloch tool:
To get the folded k-path, fold.m file is used (https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/Utils/ubs_dots.m).
And used this path for "x lapw1 -band".
Copied the case.vector, case.struct, case.klist_band to f2b folder and successfully run " fold2Bloch -c case.vector 2:2:2"
The plotted band structure using matlab script looks fine (compared with the parent unit cell).
But the problem is that there are some extra bands appearing in the K-M direction. For example, the band in M-K direction beginning from -0.4 eV, should not be present.
--modification in fold.m
kpath = [0 0 0;
1/2 0 0;
1/3 1/3 0;
0 0 0];
% desired k-path after unfolding
--generated case.klist_band is attached (LDA.klist)
--ubs_dots.m modified
%% Init. parameters
KPATH = [0 0 0;
1/2 0 0;
1/3 1/3 0;
0 0 0]; % k-point path
FOLDS = [2 2 2];
% multiplicity in the corresponding directions used when constructing the super-cell
KLABEL = {'G';
'M';'K';'G'};
finpt = 'LDA.f2b';
% input file name
--generated plot, unfoldedband.jpg (I can send a better quality figure by email)
Please help me to resolve this issue.
Thankyou and Regards
Asif Ali
--
---
Asif Ali
PhD student, Department of Physics
Indian Institute of Science Education and Research Bhopal
Bhopal Bypass Road, Bhauri
Bhopal - 462 066, M.P. (INDIA)
---
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