RUN.fdf

Diag.ParallelOverK true
%block kgrid.MonkhorstPack
    21  0  0 0.
    0 21  0 0.
    0  0  1 0.
%endblock kgrid.MonkhorstPack

# This is the remaining default SIESTA options
PAO.BasisSize         SZP

XC.functional     GGA
XC.authors        PBE
MeshCutoff        250.000000 Ry
FilterCutoff      150.000000 Ry

ElectronicTemperature   300 K

MinSCFIterations       3
SCF.DM.Tolerance       0.0001
# Mixing parameters:
SCF.Mixer.Weight       0.10
SCF.Mixer.History      12
SCF.Mix.First          true
DM.UseSaveDM           true

MD.NumCGSteps 0

SaveHS     true
TS.HS.Save true

LatticeConstant 1.0 Ang
%block LatticeVectors
 2.16000000 1.24707658 0.00000000
 2.16000000 -1.24707658 0.00000000
 0.00000000 0.00000000 14.40000000
%endblock LatticeVectors

NumberOfAtoms 2
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
 0.00000000 0.00000000 0.00000000 1 # 1: C
 1.44000000 0.00000000 0.00000000 1 # 2: C
%endblock AtomicCoordinatesAndAtomicSpecies

NumberOfSpecies 1
%block ChemicalSpeciesLabel
 1 6 C
%endblock ChemicalSpeciesLabel