Dear All,
I have been trying to match the band structure of graphene obtained from cp2k run to that shown in Fig3. of the pdf file (band.pdf) attached.
It seems to me that the Fermi level has not been set to zero in the cp2k output files. I found the following line in the .out file
Fermi energy: -0.25438602520561
and converted it to eV by multiplying it with 27.2.
So, I added 6.9 to the values (from 4th to the 14th column) of .csv file (file attached) and then plotted the band structure using gnuplot(band_energy_out.dat).
But it (band.pdf) doesn't look like the one desired.
Any suggestion on what can lead to the desired result, will be very helpful.
(Input, output and .bs files attached)
Regards,
Anjali