input.fdf 2.31 KB
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SystemName   Al                 # optional change
SystemLabel  Al

#********************************************************
# Specification of atomic species and positions
#********************************************************

# Chemical species
NumberOfSpecies    1
%block ChemicalSpeciesLabel
 1 13 Al 

%endblock ChemicalSpeciesLabel

# UNIT CELL
LatticeConstant          4.0782 Ang  #note the Co is compressed
%block LatticeVectors
0.5  0.0  0.5
0.5  0.5  0.0
0.0  0.5  0.5
%endblock LatticeVectors

# ATOMIC POSITIONS
NumberOfAtoms    1
AtomicCoordinatesFormat    Ang
AtomicCoordinatesFormatOut  Ang
%block AtomicCoordinatesAndAtomicSpecies
         
            0.0000000     0.0000000     0.000000  1
           
%endblock AtomicCoordinatesAndAtomicSpecies


#********************************************************
# DFT options
#********************************************************

# Basis set variables
PAO.BasisType    split
PAO.EnergyShift         0.02700000000 eV

%block PAO.Basis                 # Define Basis set
Al          3                    # Species label, number of l-shells
 n=3   0   2                         # n, l, Nzeta
   5.859      4.513
   1.000      1.000
 n=3   1   2                         # n, l, Nzeta
   6.809      5.09
   1.000      1.000 
 n=3   2   1                         # n, l, Nzeta
   5.176      
   1.000      
%endblock PAO.Basis



%block kgrid_Monkhorst_Pack
  6   0   0     0.0
  0   6   0     0.0
  0   0   6     0.0
%endblock kgrid_Monkhorst_Pack



# General variables
ElectronicTemperature     300 K 
MeshCutoff                300. Ry
xc.functional             LDA           # Exchange-correlation functional
xc.authors                CA 
SpinPolarized             F
SpinOrbit                  F


# SCF variables


MaxSCFIterations        500           # Maximum number of SCF iter
DM.MixingWeight                 0.05         # optional change
DM.Tolerance                 1.0E-5
DM.UseSaveDM             T          # to use continuation files
DM.NumberPulay                    5
SolutionMethod   	      diagon


# Output variables

WriteMullikenPop                   0
WriteBands                         F
SaveRho                            T
SaveElectrostaticPotential         T
SaveTotalPotential                 F
WriteCoorXmol                      T
WriteMDXmol                        T