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
