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[ÇóÖú] SiestaÄÜ´ø¼ÆË㣬´øÏ¶×ÜÊDz»¶Ô

ÎÒÊÇSiestaÐÂÊÖ£¬ÏÖÔÚÔÚ³¢ÊÔ¼ÆËãZnSµÄÄÜ´ø½á¹¹£¬¼ÆËã³öµÄ½á¹û¿´ÆðÀ´ÐÎ×´»¹¿ÉÒÔ£¬µ«ÔÚ´øÏ¶ÉϲîµÄºÜ´ó£¬Ï£Íû¸ßÊÖ°ïæ¿´¿´£¬¸øÓèÐ޸Ľ¨Òé~
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SystemName          ZnS
SystemLabel         ZnS

NumberOfAtoms       2
NumberOfSpecies     2

%block ChemicalSpeciesLabel
1  30  Zn
2  16   S
%endblock ChemicalSpeciesLabel

PAO.BasisSize       DZP
PAO.EnergyShift     50 meV

AtomicCoordinatesFormat ScaledCartesian # Format for coordinates
AtomicCoorFormatOut     Ang

%block AtomicCoordinatesAndAtomicSpecies
   .000   .000   .000   1
   .250   .250   .250   2
%endblock AtomicCoordinatesAndAtomicSpecies

LatticeConstant     5.409 Ang
%block LatticeVectors
  0.000  0.500  0.500
  0.500  0.000  0.500
  0.500  0.500  0.000
%endblock LatticeVectors

kgrid_cutoff        20. Ang

%block BandLines
1 0.5000 0.2500 0.7500
20 0.5000 0.5000 0.5000
20 0.0000 0.0000 0.0000
20 0.5000 0.0000 0.5000
20 0.5000 0.2500 0.7500
20 0.3750 0.3750 0.7500
%endblock BandLines

%block ProjectedDensityOfStates
-15.00 20.00 0.05 500 eV
%endblock ProjectedDensityOfStates

# DFT, Grid, SCF

XC.functional           LDA         # Exchange-correlation functional type
XC.authors              CA          # Particular parametrization of xc func
SpinPolarized           .false.     # Spin unpolarized calculation
MeshCutoff              300. Ry     # Equivalent planewave cutoff for the grid
MaxSCFIterations        150         # Maximum number of SCF iterations per step
DM.MixingWeight         0.3         # New DM amount for next SCF cycle
DM.Tolerance            1.d-4       # Tolerance in maximum difference
                                    # between input and output DM
DM.NumberPulay          5           # Number of SCF steps between pulay mixing
         

SolutionMethod       diagon   
ElectronicTemperature  25 meV  

MD.TypeOfRun         CG
MD.NumCGsteps        300
MD.MaxCGDispl         0.05  Ang
MD.MaxForceTol        0.04 eV/Ang

MD.VariableCell        .true.

WriteCoorInitial     
WriteCoorStep      
WriteForces         
WriteKpoints            .true.
WriteEigenvalues        .true.
WriteKbands             .true.
WriteBands              .true.
WriteMullikenPop        1            # Write Mulliken Population Analysis
WriteCoorXmol           .false.
WriteMDCoorXmol         .false.
WriteMDhistory          .false.
WriteCoorXmol           .false.


# Options for saving/reading information

DM.UseSaveDM            .true.      # Use DM Continuation files
MD.UseSaveXV            .true.      # Use stored positions and velocities
MD.UseSaveCG            .true.      # Use stored positions and velocities
SaveRho                              # Write valence pseudocharge at the mesh
SaveDeltaRho                         # Write RHOscf-RHOatm at the mesh
SaveElectrostaticPotential .false.   # Write the total elect. pot. at the mesh
SaveTotalPotential      .false.      # Write the total pot. at the mesh
WriteSiestaDim          .false.      # Write minimum dim to siesta.h and stop
WriteDenchar            .true.       # Write information for DENCHAR
WriteWaveFunctions      .true.
UseSavedata             .true.
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