Dear Siesta users, i', triying to calculate the band structure of a big
fullerene (540 atoms) usign siesta.
For this purpuse, i'm using and fcc unit cell with its corresponding
K-point for the brillouin zone.
The size of the unit cell has been selected for to avoid interaction
between fullerenes.
However, my lines are planes. I dont know where is my problem. I think,
may be i'm not using a correct set of K-points for the fcc unit cell, or
may be the latticevector are no correct. I dont know
Could someone help me?
At the end of the mail you can see my input file.
Thanks in advance
Gregorio
WriteSiestaDim false # If true: writes dimensions and stops
WriteCoorCerius true #Write format .cssr
WriteCoorXmol true #Write format .xyz
WriteMDXmol true #Write format .ani
SaveRHO
WriteMullikenPop 0 # to write population analysis
# 0 : (def) No writing
# 1 : Atomic and orbital charges
# 2 : 1 + overlap populations among
atoms
# 3 : 2 + id. among orbitals
WriteEigenvalues true # It writes the hamiltonian eigenvalues
for the sampling utility.
# .EIG
WriteKbands true # It writes the coordinates of the k
vector defined for band plotting
WriteBands true # To write the Hamiltonian eigen values
corresponding to the k vectors
writekpoints true # .bands
latticeconstant 29.698 Ang
NumberOfSpecies 1 # Number of species
NumberOfAtoms 540 # Number of atoms
KgridCutoff 07. Ang
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
%block latticevectors
0.0 1.5 1.5
1.5 0.0 1.5
1.5 0.0 0.0
%endblock latticevectors
PAO.BasisSize DZP # Size of PAO basis set : Double-Z
PAO.BasisType split # Type of PAO basis set : Split valence
PAO.EnergyShift 0.3 eV # to define the finite range of orbitals
PAO.SplitNorm 0.15
xc.functional GGA # GGA
xc.authors PBE # Generalized Gradient Aproximation
SpinPolarized false # Logical parameters are: yes or no
MeshCutoff 200. Ry # Mesh cutoff. real space mesh
# SCF options
MaxSCFIterations 300 # Maximum number of SCF iter
DM.MixingWeight 0.25 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
# between input and output DM
DM.NumberPulay 4
NeglNonOverlapInt false # Neglect non-overlap interactions
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 5 meV # Temp. for Fermi smearing
# MD options
MD.TypeOfRun CG # Type of dynamics:
MD.NumCGsteps 0 # Number of CG steps for
# coordinate optimization
MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement
# in one CG step (Bohr)
MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum
MD.Variable.Cell true # Relax all the system cell and atoms.
UseSaveData true # For restart calculations.
#*****************************************************
# Band structure
#*****************************************************
BandLinesScale pi/a
%block Bandlines
1. 1.5 1.5 0.0 K
15 0.0 0.0 0.0 \Gamma # 15 points from K to gamma
15 0.0 2.0 0.0 X
15 1.0 2.0 0.0 W
15 1.0 1.0 1.0 L
15 0.0 0.0 0.0 /Gamma
%endblock Bandlines
%block Atomic CoordinatesOrigin
0.0 0.0 0.0
%endblock AtomicCoordiantesOrigin
#**************************************************************
# Density of States DOS
#**************************************************************
%block ProjectedDensityOfSTates
-5.0 1.0 0.200 700 eV
%endblock ProjectedDensityOfStates
#******************************************************
# Atomic coordinates
#*******************************************************
AtomicCoordinatesFormat NotScaledCartesianAng # Format for coordinates
%block AtomicCoordinatesAndAtomicSpecies
2.78083947 0.02742816 -11.17845346 1
etc
%endblock AtomicCoordinatesAndAtomicSpecies
--
Gregorio García Moreno, PhD
e-mail: [email protected]
Department of Chemistry
University of Burgos
Plaza Misael Bañuelos s/n
09001 Burgos - Spain
