latticevectors are wrong.
try to use smaller kgrid_cutoff than lattice constant or to use
kgrid_Monkhorst_Pack instead.
good luck!
From: Pranjal
Sent: Thursday, February 16, 2012 4:16 PM
To: [email protected]
Subject: [SIESTA-L] Band Structure
Hello,
I'm sorry if this is a repeat question but I went through the forums and none
of the solutions worked.
I am trying to calculate the band structure of Adamantane and it just gives me
lots of straight lines. I've correctly checked the structure and DOS from it.
My fdf file is below. If someone could please have a look at it, and advice on
how to get the correct dispersive band structure, it would be really a great
help.
Thanks!
Pranjal Bordia
Physics Ph.D.
Stanford University
# -----------------------------------------------------------------------------
# FDF for Adamantane
# -----------------------------------------------------------------------------
SystemName ada
SystemLabel ada
NumberOfAtoms 26
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 6 C
2 1 H
%endblock ChemicalSpeciesLabel
LatticeConstant 9.42 Ang
%block LatticeVectors
0.500 0.500 0.000
0.500 0.000 0.500
0.500 0.500 0.000
%endblock LatticeVectors
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1 C
0.000 0.163 0.000 1 C
0.132 0.216 0.077 1 C
0.265 0.163 0.000 1 C
0.265 0.000 0.000 1 C
0.132 -0.053 -0.077 1 C
0.000 -0.053 0.153 1 C
0.132 0.000 0.231 1 C
0.265 -0.053 0.153 1 C
0.132 0.163 0.232 1 C
0.265 -0.170 0.153 2 H
0.361 -0.015 0.210 2 H
0.038 0.200 0.288 2 H
-0.095 -0.038 -0.056 2 H
0.000 0.200 -0.111 2 H
-0.094 0.200 0.060 2 H
0.132 0.332 0.077 2 H
0.360 0.200 0.056 2 H
0.265 0.200 -0.110 2 H
0.360 -0.038 -0.056 2 H
0.132 -0.170 -0.078 2 H
0.132 -0.015 -0.185 2 H
0.000 -0.170 0.153 2 H
-0.094 -0.015 0.209 2 H
0.132 -0.038 0.331 2 H
0.221 0.200 0.288 2 H
%endblock AtomicCoordinatesAndAtomicSpecies
# SCF options
MaxSCFIterations 20 # Maximum number of SCF iter
DM.MixingWeight 0.1 # New DM amount for next SCF cycle
DM.Tolerance 1.d-3 # Tolerance in maximum difference
# between input and output DM
DM.UseSaveDM true # to use continuation filesB
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 25 meV # Temp. for Fermi smearing
XC.authors CA # Parametrization fos xc
MeshCutoff 150. Ry # Mesh cutoff. real space mesh
KgridCutoff 15. Ang
WriteEigenvalues .true.
WriteKbands .true.
WriteBands .true.
%block BandLines
1 1.000 1.000 1.000 L #
25 0.000 0.000 0.000 \Gamma #
30 2.000 0.000 0.000 X #
10 2.000 0.500 0.500 U #
35 0.000 0.000 0.000 \Gamma #
%endblock BandLines
%block WaveFuncKPoints # Weights of orbitals for bands in k-point
0.000 0.000 0.000 from 1 to 20 # k-point, and bands required.
%endblock WaveFuncKPoints
