hi can you send the file by name ada.XV for me. thanks
________________________________ From: Peter Wang <[email protected]> To: [email protected] Sent: Thursday, February 16, 2012 12:55 PM Subject: Re: [SIESTA-L] Band Structure 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
