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xijinyang

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[交流] 【求助】怎么确定abinit计算能带结构的费米能位置

我想计算graphene的能带结构，然后就按教程的做了下，具体的输入文件是：

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  0.0 0.0 0.5  # These shifts will be the same for all grids
ngkpt1  36 36 1
prtden1  1       # Print the density, for use by dataset 2
tolvrs1  1.0d-20 # This value is way too large for most realistic studies of materials
nband1  16
occopt1 3
iscf1 7
#Dataset 2 : the band structure
iscf2 -2
getden2  -1
kptopt2  -3
nband2 16
ndivk2 15 15 15    # 10, 12 and 17 divisions of the 3 segments, delimited
                     # by 4 points.
kptbounds2  0.0  0.0  0.0 # gamma point
         0.5  0.0  0.0 # M point
         1/3  1/3  0.0 # K point
         0.0  0.0  0.0 # Gamma point
tolwfr2  1.0d-12
enunit2  1          # Will output the eigenenergies in eV

#Definition of the unit cell
acell  4.6209 4.6209 9.44863
rprim  1.0  0.0    0.0       # The hexagonal axes
   -0.5  0.8660 0.0
   0.0  0.0    1.0

#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



#Definition of the atoms
natom 2          # There are two atoms
typat 1 1
xred 2/3 1/3  0.0  # Triplet giving the REDUCED coordinate of atom 1.
   1/3 2/3  0.0  # Triplet giving the REDUCED coordinate of atom 2.
#Definition of the planewave basis set
ecut 30.0       # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 100       # Maximal number of SCF cycles
diemac 12.0

计算完，我画的能带图如下：