# K-points
# For graphene, k-points are very important
%block kgrid_Monkhorst_Pack
10 0 0 0.0
0 1 0 0.0
0 0 10 0.0
%endblock kgrid_Monkhorst_Pack

# Here we list the options used for
# transiesta.
SolutionMethod transiesta

# Define the electrodes (notice they are the same)
TS.HSFileLeft elec/elec.TSHS
TS.HSFileRight elec/elec.TSHS

# Define the contour:
TS.ComplexContourEmin -30. eV
TS.ComplexContour.NPoles 6
TS.ComplexContour.NCircle 30
TS.ComplexContour.NLine 8

# TBT OPTIONS
TS.TBT.Emin -2. eV
TS.TBT.Emax +2. eV
TS.TBT.NPoints 151

# Regular SIESTA options:

MD.TypeOfRun CG
MD.NumCGsteps 0

SystemName Square graphene lattice
SystemLabel graphene

LatticeConstant 1.0 Ang

NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel

AtomicCoordinatesFormat Ang

# Include either zigzag or armchair
# You decide.
# If you have time, try both and test
# their separate convergence :)

#%include armchair.fdf
#%include zigzag.fdf


# These below lines are the basis of
# each directions square unit-cell.

#NumberOfAtoms 4
# This is basis for ARMCHAIR
#%block LatticeVectors
# 2.456 0.000 0.000
# 0.000 14.000 0.000
# 0.000 0.000 4.254
#%endblock LatticeVectors
#%block AtomicCoordinatesAndAtomicSpecies
# 0.000 0.000 0.000 1
# 0.000 0.000 1.418 1
# 1.228 0.000 2.127 1
# 1.228 0.000 3.545 1
#%endblock AtomicCoordinatesAndAtomicSpecies

# This is basis for ZIGZAG
#%block LatticeVectors
# 4.254 0.000 0.000
# 0.000 14.000 0.000
# 0.000 0.000 2.456
#%endblock LatticeVectors
#%block AtomicCoordinatesAndAtomicSpecies
# 0.000 0.000 0.000 1
# 1.418 0.000 0.000 1
# 2.127 0.000 1.228 1
# 3.545 0.000 1.228 1
#%endblock AtomicCoordinatesAndAtomicSpecies

MeshCutoff 200. Ry
DM.MixingWeight 0.2
DM.NumberPulay 4
%block TBT.kgrid_Monkhorst_Pack
 10 0 0 0.
 0 1 0 0.
 0 0 1 0.
%endblock TBT.kgrid_Monkhorst_Pack
