Dear Drogar,
it appears to me that you are using a k-point grid that is shifted by
half the distance between two k-points of the grid. Please remember that
an unshifted grid (i.e. with 0.0 in the 4th column of
kgrid_Monkhorst_Pack) in siesta always contains the Gamma-point. You can
check that from the list of k-points in the .KP file. Did you try using
%block kgrid_Monkhorst_Pack 10 0 0 0.0 0 10 0 0.0 0 0 1 0.0 %endblock
kgrid_Monkhorst_Pack
instead of the grid you used?
Regards
Roland
Dear siesta helpers,
Could you please tell me how to solve below error when I wanna to visualize
Fermi surface of graphene...
*Gamma point not found in the k-mesh.
Fermi surface calculation needs energy bands calculated with unshifted mesh!*
this is my .fdf file for graphene:
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
PAO.BasisSize DZP
%block kgrid_Monkhorst_Pack
10 0 0 0.5
0 10 0 0.5
0 0 1 0.5
%endblock kgrid_Monkhorst_Pack
MeshCutoff 210. Ry
LatticeConstant 2.45778 Ang
%block LatticeVectors
1.00000 0.000000 0.00000
0.50000 0.866025 0.00000
0.00000 0.000000 10.00000
%endblock LatticeVectors
AtomicCoordinatesFormat ScaledByLatticeVectors
%block AtomicCoordinatesAndAtomicSpecies
0.3333333 0.3333333 0.000000 1
0.6666667 0.6666667 0.000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
SpinPolarized false
xc.functional LDA
xc.authors CA
SolutionMethod diagon
MaxSCFIterations 1
DM.MixingWeight 0.20
DM.Tolerance 1.d-5
DM.NumberPulay 4
ElectronicTemperature 300 K
DM.UseSaveDM true
UseSaveData true
# MD options
MD.TypeOfRun FC # Type of dynamics:
WriteMullikenPop 1
%block BandLines
1 0.666667 1.154700 0.0000 K
30 0.000000 0.000000 0.0000 \Gamma
45 1.000000 0.577350 0.0000 M
%endblock BandLines
I use siesta 3.1 and 'eig2bxsf' - siesta tools (Sir Andrei Postnikov) -
--
Thanks befor for any suggestion.
Drogar
Ferdowsi University.
