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'" <[email protected]> > 发送时间:2025-07-21 20:38:28 (星期一) > 收件人: [email protected] > 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 > > > > > > _______________________________________________________________________________ > > 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 [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________________________________________ > 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
