Dear Siesta Users and Developers, I'm trying to calculate band structure of monoclinic (MCL) cell of BiBO3. Is my choice of points is correct? Also I concern in my choice of MeshCutoff.
SystemName BiBO3 SystemLabel BiBO3 NumberOfAtoms 20 SpinPolarized .true. NumberOfSpecies 3 %block ChemicalSpeciesLabel 1 5 B 2 83 Bi 3 8 O %endblock ChemicalSpeciesLabel XC.functional GGA XC.authors PBE PAO.BasisSize DZP PAO.EnergyShift 65 meV LatticeConstant 1.0 Ang %block LatticeParameters 5.02700 6.58500 8.34900 71.09000 90.000 90.000 %endblock LatticeParameters AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.129000 0.666600 0.029900 3 0.871000 0.333400 0.970100 3 0.629000 0.333400 0.470100 3 0.371000 0.666600 0.529900 3 0.252700 0.792000 0.109200 1 0.747300 0.208000 0.890800 1 0.752700 0.208000 0.390800 1 0.247300 0.792000 0.609200 1 0.110300 0.930700 0.169800 3 0.889700 0.069300 0.830200 3 0.610300 0.069300 0.330200 3 0.389700 0.930700 0.669800 3 0.234090 0.257130 0.122880 2 0.765910 0.742870 0.877120 2 0.734090 0.742870 0.377120 2 0.265910 0.257130 0.622880 2 0.521400 0.756100 0.143000 3 0.478600 0.243900 0.857000 3 0.021400 0.243900 0.357000 3 0.978600 0.756100 0.643000 3 %endblock AtomicCoordinatesAndAtomicSpecies DM.MixingWeight 0.05 DM.NumberPulay 8 DM.Tolerance 1.d-4 MaxSCFIterations 300 MeshCutoff 300.0 Ry WriteCoorXmol yes %block kgrid_Monkhorst_Pack 6 0 0 0.0 0 4 0 0.0 0 0 4 0.0 %endblock Kgrid_Monkhorst_Pack %block ProjectedDensityOfStates -30.00 30.00 0.500 500 eV %endblock ProjectedDensityOfStates %block BandLines 1 0.000000 0.000000 0.000000 \Gamma 30 0.000000 0.000000 1.000000 Y 10 0.000000 0.831749 1.341764 H 30 0.000000 1.000000 1.000000 C 10 1.000000 1.000000 1.000000 E 30 1.000000 1.168251 0.658236 M1 10 1.000000 1.000000 0.000000 A 30 0.000000 1.000000 0.000000 X 10 0.000000 1.168251 0.658236 H1 0 1.000000 0.831749 1.341764 M 30 1.000000 0.000000 1.000000 D 10 1.000000 0.000000 0.000000 Z 0 0.000000 0.000000 1.000000 Y 30 1.000000 0.000000 1.000000 D %endblock BandLines UseSaveData .true. SaveRho .true. # Write valence pseudocharge at the mesh Best regards, Maxim Arsentev
