ABINIT Discussion Forums

HI, I just started to learn abinit, I am quite new. Now I am trying to generate the band structure of Graphene. I got the eigenenergies, but when I plotted, It doesn't look good. Can anybody tell me what's wrong with the input? For the psudopotential file, I used 6c.pspnc file in the Psps_for_tests folder. Here is my input file:
# Graphene
#
# Computation of the band structure.
# First, a SCF density computation, then a non-SCF band structure calculation.

ndtset 2

#Dataset 1 : usual self-consistent calculation
kptopt1 1 # Option for the automatic generation of k points,
# taking into account the symmetry
nshiftk1 1
shiftk1 0.5 0.5 0.5 # These shifts will be the same for all grids

ngkpt1 10 10 1
prtden1 1 # Print the density, for use by dataset 2
toldfe1 1.0d-6 # This value is way too large for most realistic studies of materials

#Dataset 2 : the band structure
iscf2 -2
getden2 -1
kptopt2 -3
nband2 8
ndivk2 20 20 20 20 20 20 # by 6 points.
kptbounds2 0.5 0.0 0.0 # M point
0.0 0.0 0.0 # Gamma point
1/3 1/3 0.0 # K point
0.5 0.0 0.0 # M point
1/2 0.0 1/2 # L point
0.0 0.0 1/2 # A point
tolwfr2 1.0d-12
enunit2 1 # Will output the eigenenergies in eV


#Definition of the unit cell
acell 3*1
rprim 4.025116356 -1.808156919 0.0
4.025116356 1.808156919 0.0
0.0 0.0 10.0

#Definition of the atom types
ntypat 1 # There is only one type of atom
znucl 6 ## The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Silicon.


#Definition of the atoms
natom 2 # There are two atoms
typat 1 1 # They both are of type 1, that is, C.
xangst # # This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom
1.42 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1.
2.84 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 2.

#Definition of the planewave basis set
ecut 8.0 # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 10 # Maximal number of SCF cycles
diemac 12.0