Hi all,
I know that the fdf means flexible file format for siesta' input file.
But, by saying flexiable, can we arbitrarily use some lines or
characters in the file. Say, for example: in the following file used
by Mehmet Topsakal:
http://unam.bilkent.edu.tr/mt2/transiesta/agnr8-transiesta/input_only/step-2-IV/bias_script.sh
We can find the following lines in the script:
-----------
cat > INPUT.fdf <<EOF
SystemName scat
SystemLabel scat
%block kgrid_Monkhorst_Pack
1 0 0 0.0
0 1 0 0.0
0 0 3 0.0
%endblock kgrid_Monkhorst_Pack
xc.functional GGA
xc.authors PBE
MeshCutoff 300.00000000 Ry
SolutionMethod Transiesta
OccupationFunction MP
ElectronicTemperature 300 K
SpinPolarized F
FixSpin F
MaxSCFIterations 1000
#DM.Tolerance 1.d-5
DM.NumberPulay 6
DM.NumberBroyden 0
DM.MixingWeight 0.1000000000
DM.OccupancyTolerance 0.1000000000E-11
DM.NumberKick 0
DM.KickMixingWeight 0.5000000000
DM.Tolerance 0.1000000000E-03
UseSaveData T
MD.NumCGsteps 0
MD.TypeOfRun CG
MD.VariableCell F
MD.MaxCGDispl 0.2000000000 Bohr
MD.MaxForceTol 0.05 eV/Ang
#MD.MaxStressTol 0.0001 eV/Ang**3
Diag.ParallelOverK F
PAO.EnergyShift 50 meV
PAO.SplitNorm 0.1500000000
PAO.BasisType split
PAO.BasisSize SZP
WriteMullikenPop 0
WriteBands F
SaveRho F
SaveElectrostaticPotential F
SaveTotalPotential F
WriteCoorXmol T
%block ChemicalSpeciesLabel
1 6 C-GGA
%endblock ChemicalSpeciesLabel
%include POSITIONS.fdf
# Transiesta information
SolutionMethod Transiesta
# GENGF OPTIONS
TS.ComplexContour.Emin -28 eV
TS.ComplexContour.NPoles 16
TS.ComplexContour.NCircle 16
TS.ComplexContour.NLine 10
# BIAS OPTIONS
TS.biasContour.NumPoints 10
# TS OPTIONS
TS.Voltage $i eV
# TBT OPTIONS
TS.TBT.Emin -3 eV
TS.TBT.Emax +3 eV
TS.TBT.NPoints 500
TS.TBT.NEigen 3
TS.TBT.Eta 0.000001 Ry
# Write electrode hamiltonian
TS.SaveHS .true.
TS.SaveLead .true.
# LEFT ELECTRODE
TS.HSFileLeft ./elec.TSHS
TS.NumUsedAtomsLeft 16
TS.BufferAtomsLeft 16
# RIGHT ELECTRODE
TS.HSFileRight ./elec.TSHS
TS.NumUsedAtomsRight 16
TS.BufferAtomsRight 16
==================================================
==================================================
EOF
-----------
What does the following two line mean in the above fdf file:
==================================================
==================================================
Any hints will be highly appreciated.
Regards.
--
Hongyi Zhao <[email protected]>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
