Then, how is there several papers about fullerenes bands structures (see
for example)
http://onlinelibrary.wiley.com/doi/10.1002/pssb.200879595/pdf
I think the idea is to put the fullerene is to use a fcc unit cell, but
unit cell would be enough larg to avoid interaccion between different
molecules.
I'm think the problem is bandlines vectors, im compoting using other
differents. But im not sure
thanks
El 19/12/2013 13:16, Riccardo Rurali escribió:
Dear Gregorio,
unless I'm missing something, your result seems correct: the fullerene
is a non-periodic system, thus its band structure must be flat.
Riccardo
On 12/19/13 10:21 AM, Gregorio García Moreno wrote:
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
