# default input parameters for siesta calculations

PAO.BasisType           split       # split or splitgauss
PAO.BasisSize           DZP         # basis set
XC.functional           GGA         # Exchange-correlation functional type
XC.authors              PBE         # Particular parametrization of xc func
SpinPolarized           .false.     # Spin unpolarized calculation

# DFT, Grid, SCF
# for zeolite we use gamma point only
MeshCutoff              300. Ry     # Equivalent planewave cutoff for the grid
MaxSCFIterations        200         # Maximum number of SCF iterations per step
DM.UseSaveDM            .true.      # initialize DM from previous run
SCFMustConverge         .false.
DM.NumberPulay          10          # Default value: 0
DM.NumberKick           20          # Default value: 0
DM.KickMixingWeight     0.02        # Default value: 0.50


# the siesta defaults are good for zeolite, keep it commented out
# KgridCutoff             0.0 bohr
# %block kgridMonkhorstPack
# 1 0 0 0
# 0 1 0 0
# 0 0 1 0
# %endblock kgridMonkhorstPack

# Eigenvalue problem: order-N or diagonalization
SolutionMethod          diagon      # diagon is more robust; orderN is efficient for larger system
ElectronicTemperature   5 K         # Temp. for Fermi smearing, default is 300 K


# Output options
WriteKpoints            .false.
WriteEigenvalues        .false.
WriteKbands             .false.
WriteBands              .false.
WriteMDhistory          .true.
WriteCoorXmol           .true.      # save final structure in xyz format
WriteCoorCerius         .true.      # save in .xtl format for importing in material studio
WriteMDXmol             .true.      # check .ani file for trajectory

# Options for saving/reading information
DM.UseSaveDM            .true       # Use DM Continuation files
MD.UseSaveXV            .true.      # Use stored positions and velocities
MD.UseSaveCG            .false.     # Use stored positions and velocities

# Molecular dynamics and relaxations
MD.TypeOfRun            cg          # Type of dynamics:
MD.VariableCell         .false.
MD.Steps                0           # single point or opt
MD.MaxForceTol          0.0 ev/Ang  # set ftol to 0 to make sure SIESTA always output final force.
MD.MaxCGDispl           0.2 Bohr    # Default value: 0.2 Bohr