SystemName graphene # Graphene layer # MeshCutoff: 600 Ry # 20 x 20 x 1 Monkhorst-Pack mesh SystemLabel graphene NumberOfAtoms 2 # Number of atoms in the unit cell # We include here: # - The two carbon atoms of the motif NumberOfSpecies 1 # Number of different atomic species in the # simulation. # We include here: # - C (with an atomic number of 6) %block ChemicalSpeciesLabel # Chemical species label as indicated above 1 6 C %endblock ChemicalSpeciesLabel %block PAO.Basis # Define Basis set C 2 # Species label, number of l-shells n=2 0 1 # n, l, Nzeta 4.088 1.000 n=2 1 1 # n, l, Nzeta 4.870 1.000 %endblock PAO.Basis # # Atomic structure: lattice vectors and atomic coordinates # LatticeConstant 1.47030 Ang # Nearest-neighbor distance, d # The primitive translation vectors #  will be given by #  a_{1} = (3/2 d, - sqrt(3)/2 d, 0) #  a_{2} = (3/2 d, + sqrt(3)/2 d, 0) #  Here the z-component of the vectors #  is large enough to avoid interactions #  between periodic replicas of the slab %block LatticeVectors 1.500000000 -0.8660254038 0.0000000000 1.500000000 0.8660254038 0.0000000000 0.000000000 0.0000000000 20.0000000000 %endblock LatticeVectors AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.3333333333 0.3333333333 0.0000000000 1 0.6666666667 0.6666666667 0.0000000000 1 %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_Monkhorst_Pack 20 0 0 0.0 0 20 0 0.0 0 0 1 0.0 %endblock Kgrid_Monkhorst_Pack # # DFT, Grid, SCF # XC.functional GGA # Exchange and correlation functional #  General Gradient Approximation XC.authors PBE # Perdew-Burke-Erzerhof MeshCutoff 600.0 Ry # Defines the plane wave cutoff for the grid MaxSCFIterations 500 # Maximum number of SCF Iterations DM.MixingWeight 0.1 DM.NumberPulay 5 # It controls the Pulay convergence #  accelerator. DM.Tolerance 1.d-4 # Tolerance in maximum difference # between input and output DM DM.UseSaveDM .false. # Use the Density Matrix from the DM file # if found SolutionMethod diagon # The Hamiltonian will be solved by # a diagonalization ElectronicTemperature 0.075 eV # Electronic Temperature for the smearing #  of the Fermi-Dirac occupation function WriteMullikenPop 1 # # Plotting the band structure # BandLinesScale ReciprocalLatticeVectors %block BandLines 1 0.0 0.0 0.0 \Gamma # Begin at \Gamma 50 0.33333 0.666667 0.0 K # 50 points from \Gamma to K 50 0.5 0.5 0.0 M # 50 points from K to M 50 0.0 0.0 0.0 \Gamma # 50 points from M to \Gamma %endblock BandLines # # Plotting the Projected Density Of States # %block ProjectedDensityOfStates -70.00 5.00 0.150 3000 eV %endblock ProjectedDensityOfStates %PDOS.kgrid_Monkhorst_Pack 60 0 0 0.5 0 60 0 0.5 0 0 2 0.5 %end PDOS.kgrid_Monkhorst_Pack # # Variables related with the Wannierization of the manifolds # Siesta2Wannier90.WriteMmn .true. Siesta2Wannier90.WriteAmn .true. Siesta2Wannier90.WriteEig .true. Siesta2Wannier90.WriteUnk .true. Siesta2Wannier90.NumberOfBands 8 Siesta2Wannier90.UnkGrid1 30 Siesta2Wannier90.UnkGrid2 30 Siesta2Wannier90.UnkGrid3 30