Hi.... You should do the calculations by defining unit cell instead of permitive unit cell. Then define supercell.to get 64 atoms. Thanks On 6 Jul 2015 18:11, "毛飞" <[email protected]> wrote:
> Dear Siesta Users > > > > I would like to calculate the band structure of LiF crystal. The > considered LiF are composed by 64 atoms, and the band structure is > calculated along the Γ->X->W->Γ lines. I have encountered some problems > in writing the input file. > > > > 1. I want to simulate the LiF as bulk material, when I choose the > magnitudes of > > the simulation cell (defined by block LatticeVectors) as the same as the > considered LiF system, the output shows some atoms are too close. So I > defined a bigger simulation cell (the distance between the edges of LiF and > the boundary of the simulation cell is about 2 Å), as the periodic boundary > condition is always employed in Siesta code, there is a vacuum area between > the LiF system and its mirror images, does the empty area affect the bulk > characters? > > > > 2. In my calculations, the number of k points sampling in Brillouin zone, > it seems to me that, is determined by the number of points defined in block > BandLines. So does the block kgrid_Monkhorst_Pack paly a role in my > calculation? > > > > Any comment is appreciated, and thank you in advance. > > > > Sincerely > > > > Fei Mao > > USC > > > > The input file is followed. > > > > SystemName bulk.LiF > > SystemLabel bulk_LiF > > > > NumberOfAtoms 64 > > NumberOfSpecies 2 > > > > %block ChemicalSpeciesLabel > > 1 3 Li > > 2 9 F > > %endblock ChemicalSpeciesLabel > > > > # basis > > PAO.BasisSize DZP > > PAO.EnergyShift 200 meV > > > > LatticeConstant 4.10 Ang # Lattice constant alat > > > > %block LatticeVectors # Lattice vectors, in units of > latticeconstant > > 4.0 0.0 0.0 > > 0.0 4.0 0.0 > > 0.0 0.0 4.0 > > %endblock LatticeVectors > > > > %block kgrid_Monkhorst_Pack > > 2 0 0 0.0 > > 0 2 0 0.0 > > 0 0 2 0.0 > > %endblock kgrid_Monkhorst_Pack > > > > > > BandLinesScale ReciprocalLatticeVectors > > > > %block BandLines > > 1 0.0 0.0 0.0 # Gamma-point > > 20 0.5 0.0 0.5 # X-point > > 30 0.5 0.25 0.75 # W-point > > 30 0.0 0.0 0.0 # Gamma-point > > %endblock BandLines > > > > > > %block ProjectedDensityOfStates > > -20 10 0.1 300 eV > > %endblock ProjectedDensityOfStates > > > > MeshCutoff 300.0 Ry > > > > # SCF options > > MaxSCFIterations 100 # Maximum number of SCF iter > > DM.NumberPulay 3 # One Pulay every 3 iter > > DM.MixingWeight 0.35 # New DM amount for next SCF cycle > > DM.Tolerance 5.d-4 # Tolerance in maximum difference > > > > SolutionMethod diagon # OrderN or Diagon > > OccupationFunction FD > > ElectronicTemperature 25 meV # Temp. for Fermi smearing > > > > > > # structural infomation > > AtomCoorFormatOut Ang > > > > # output information > > WriteCoorXmol T > > WriteMDXmol T > > WriteForces T > > > > WriteKpoints .true. > > WriteEigenvalues .true. > > WriteKbands .true. > > WriteBands .true. > > WriteMullikenPop 1 > > > > # options for MD > > MD.MaxForceTol 0.01 eV/Ang > > MD.TypeOfRun CG > > MD.NumCGSteps 400 > > MD.Broyden.History.Steps 6 > > MD.Broyden.Initial.Inverse.Jacobian 1.0 > > > > # options for continue > > # MD.UseSaveCG T # neccessary! > > # MD.UseSaveXV T # neccessary! > > # DM.UseSaveDM true # to use continuae..ion files > > > > > > AtomicCoordinatesFormat Ang > > %block AtomicCoordinatesAndAtomicSpecies > > 2.137021 6.089057 -5.994028 2 > > 2.036554 2.027964 -5.945600 1 > > 2.039835 5.953723 -2.024337 1 > > 2.147364 2.056847 -2.009531 2 > > 5.895380 5.857752 -5.881708 1 > > 6.074761 1.931439 -5.993322 2 > > 6.051639 5.949852 -2.013944 2 > > 5.963747 2.022693 -2.026392 1 > > 2.129653 6.096888 2.008118 2 > > 2.040599 2.032355 2.028040 1 > > 2.063950 5.933649 5.923014 1 > > 2.146574 2.055140 5.999910 2 > > 5.941415 5.910826 2.052174 1 > > 6.085698 1.925561 2.008577 2 > > 6.014877 5.895361 5.967268 2 > > 5.938924 2.053165 5.922581 1 > > -5.895364 6.014879 -5.967268 2 > > -5.933649 2.063950 -5.923014 1 > > -5.910826 5.941414 -2.052174 1 > > -6.096889 2.129653 -2.008118 2 > > -2.053165 5.938924 -5.922581 1 > > -2.055140 2.146574 -5.999911 2 > > -1.925561 6.085697 -2.008577 2 > > -2.032355 2.040599 -2.028040 1 > > 2.055140 -2.146574 -5.999911 2 > > 2.053164 -5.938925 -5.922581 1 > > 2.032355 -2.040599 -2.028040 1 > > 1.925561 -6.085697 -2.008577 2 > > 5.933649 -2.063950 -5.923014 1 > > 5.895365 -6.014880 -5.967269 2 > > 6.096889 -2.129653 -2.008118 2 > > 5.910826 -5.941414 -2.052174 1 > > 2.056847 -2.147365 2.009531 2 > > 2.022692 -5.963746 2.026392 1 > > 2.027964 -2.036554 5.945600 1 > > 1.931439 -6.074760 5.993321 2 > > 5.953723 -2.039835 2.024337 1 > > 5.949852 -6.051639 2.013944 2 > > 6.089057 -2.137021 5.994028 2 > > 5.857752 -5.895380 5.881708 1 > > -5.949852 6.051639 2.013944 2 > > -5.953723 2.039835 2.024337 1 > > -5.857752 5.895380 5.881708 1 > > -6.089057 2.137022 5.994028 2 > > -2.022692 5.963746 2.026392 1 > > -2.056847 2.147365 2.009531 2 > > -1.931439 6.074760 5.993321 2 > > -2.027964 2.036554 5.945600 1 > > -6.074760 -1.931439 -5.993322 2 > > -5.895380 -5.857752 -5.881708 1 > > -5.963747 -2.022693 -2.026392 1 > > -6.051639 -5.949852 -2.013945 2 > > -2.036554 -2.027964 -5.945600 1 > > -2.137021 -6.089057 -5.994028 2 > > -2.147364 -2.056847 -2.009531 2 > > -2.039835 -5.953723 -2.024337 1 > > -6.085698 -1.925561 2.008577 2 > > -5.941415 -5.910826 2.052174 1 > > -5.938924 -2.053165 5.922581 1 > > -6.014877 -5.895360 5.967268 2 > > -2.040599 -2.032355 2.028040 1 > > -2.129653 ******* ***** 2 > > -2.146574 ***** ***** 2 > > -2.063950 ***** 5***** 1 > > %endblock AtomicCoordinatesAndAtomicSpecies > > > > > >
