[QE-users] Puzzle in doing band unfolding

[wangzongyi at mail.ustc.edu.cn]

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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