[QE-users] Puzzle in doing band unfolding

[wangzongyi at mail.ustc.edu.cn]

Dear Pietro Bonfa'

Thank you very much! I finally solved the problem under your guideline.

Best wishes

Zongyi Wang

> -----原始邮件-----
> 发件人: "Pietro Bonfa'" <pietro.bonfa at unipr.it>
> 发送时间:2025-07-21 20:38:28 (星期一)
> 收件人: users at lists.quantum-espresso.org
> 主题: Re: [QE-users] Puzzle in doing band unfolding
> 
> Dear Zongyi Wang,
> 
> I think you're right, the issue seems to be in the visualization step.
> 
> I recently noticed that the overlapping of colormaps and lines no longer 
> works as expected in gnuplot. For example, the following line:
> 
> splot './SC/Fe.dat' binary record=(2001,-1) format='%double' u 
> ($1*TPIBA):2:3 notitle, './BC/Fe.bands.dat' u 1:2:2 w p ps 0.1 notitle
> 
> does not display the colormap generated from Fe.dat. Removing the second 
> plot (the one using Fe.bands.dat) produces the correct colormap.
> 
> A much better option is, in my opinion, using python and matplotlib. You 
> can find an example in `examples/Si_FCC`.
> 
> It's difficult to debug further without the input and output files.
> 
> Best regards,
> Pietro
> 
> 
> On 7/14/25 06:55, wangzongyi via users wrote:
> > Dear all
> > 
> >    I am trying to do band unfolding calculation, but after I read the 
> > tutorial online, I only find the auxiliary software unfold-x provided by 
> > Dr.Pietro Bonfa’.I followed the tutorial and calculated my system step 
> > by step but I'm stopped by some problem.
> > 
> >    Firstly, I calculated the primitive cell in the following sequence
> > 
> > 
> > /*mpirun -np 32 pw.x < scf.in > scf.out*/
> > 
> > */mpirun -np 32 pw.x < bands.in > bands.out/*
> > 
> > */mpirun -np 1 bands.x < pp.bands.in > pp.bands.out/*
> > 
> > 
> > Then I obtained VSe2_bands.dat.gnu which describe the band structure in 
> > its' two columns. After that I followed the tutorial for the supercell 
> > calculation. The supercell I choose is 2*2*1. I calculated by the 
> > following step:
> > 
> > 
> > /*mpirun -np 32 pw.x < scf.in > scf.out*/
> > 
> > */mpirun -np 1 unklist.x < unklist.in > unklist.out/*
> > 
> > */mpirun -np 32 pw.x < bands.in > bands.out/*
> > 
> > */mpirun -np 1 unfold.x < unfold.in > unfold.out/*
> > 
> > 
> > After that, the file VSe2_Unfolded_SPFN.dat generated successfully. But 
> > when I use gnuplot to draw the picture, something went wrong. My gnuplot 
> > code is in the following lines
> > 
> > 
> > /*set terminal pngcairo enhanced font "Verdana,10"*/
> > 
> > */set output 'output.png'/*
> > 
> > */TPIBA=1.1845361/*
> > 
> > */set pm3d map interpolate 2,2/*
> > 
> > */set yrange [-3.5:0.5]/*
> > 
> > */#splot 'VSe2_Unfolded_SPFN.dat' binary record=(121,-1) 
> > format='%double' u ($1/TPIBA):2:3 notitle/*
> > 
> > */splot 'VSe2_Unfolded_SPFN.dat' binary record=(121,-1) format='%double' 
> > u ($1/TPIBA):2:3 notitle, '../KGM/VSe2_bands.dat.gnu' u 1:2:2 w p ps 0.1 
> > notitle/*
> > 
> > */set output/*//
> > 
> > 
> > 
> > 
> > and the output png file is like this
> > 
> > 
> > It shows that the two data file are not compatible and the figure is 
> > really terrible.
> > 
> > 
> > What should I change? Could you please help me?
> > 
> > 
> > Thank you very much!
> > 
> > 
> > Zongyi Wang
> > 
> > 
> > _______________________________________________________________________________
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> 
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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