### Transiesta options
SolutionMethod transiesta

# Electrodes:
TS.HSFileLeft elec/elec.TSHS
TS.HSFileRight elec/elec.TSHS

# Contour options
TS.ComplexContour.Emin -30.0 eV
TS.ComplexContour.NPoles 5
TS.ComplexContour.NCircle 30
TS.ComplexContour.NLine 10
# Bias
TS.Voltage 0.5 eV
TS.biasContour.NumPoints 24

# Note this flag. We will return to it in the lectures
# What do you think it will do?
TS.UpdateDMCROnly false

# TBT OPTIONS
TS.TBT.Emin -0.5 eV
TS.TBT.Emax +0.5 eV
TS.TBT.NPoints 101

# SIESTA options

SystemName Gold 111 with stacking fault
SystemLabel stackingfault

NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 79 Au
%endblock ChemicalSpeciesLabel

XC.functional LDA # Exchange-correlation functional
XC.authors CA
PAO.BasisSize SZP
PAO.EnergyShift 0.005 Ry

# K-points
%block kgrid_Monkhorst_Pack
4 0 0 0.0
0 4 0 0.0
0 0 30 0.0
%endblock kgrid_Monkhorst_Pack


LatticeConstant 2.92311 Ang
%block LatticeVectors
1.000 0.000 0.000
0.500 0.866 0.000
0.000 0.000 10.608
%endblock LatticeVectors

NumberOfAtoms 13
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1 # A
0.500 0.289 0.816 1 # B
0.500 -0.289 1.632 1 # C
0.000 0.000 2.448 1 # A
0.500 0.289 3.264 1 # B
0.500 -0.289 4.080 1 # C
0.500 0.289 4.896 1 # B
0.000 0.000 5.712 1 # A
0.500 0.289 6.528 1 # B
0.500 -0.289 7.344 1 # C
0.000 0.000 8.160 1 # A
0.500 0.289 8.976 1 # B
0.500 -0.289 9.792 1 # C
%endblock AtomicCoordinatesAndAtomicSpecies

Diag.DivideAndConquer no
# Faster parallelization
Diag.ParallelOverK yes

TS.MixH T
DM.UseSaveDM T
DM.MixingWeight 0.03
DM.NumberPulay 5
DM.MixSCF1 T
MeshCutoff 350. Ry
MD.TypeOfRun CG
MD.NumCGsteps 000
%block TBT.kgrid_Monkhorst_Pack
 12 0 0 0.
 0 12 0 0.
 0 0 1 0.
%endblock TBT.kgrid_Monkhorst_Pack
