Hey Peter, Thanks for the reply. I did those and it works now. Best- Pranjal
On Thu, Feb 16, 2012 at 1:25 AM, Peter Wang <[email protected]> wrote: > latticevectors are wrong. > try to use smaller kgrid_cutoff than lattice constant or to use > kgrid_Monkhorst_Pack instead. > > good luck! > *From:* Pranjal <[email protected]> > *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 > > -- Pranjal Bordia | First Year Graduate Student | Physics | Stanford University
