Placeholder for 2017 requested examples input fdf files

[zerothi]

I should have made the ipynb write out all files (except C.psf). Here they are for completeness sake:

• RUNk.fdf

  
  SystemLabel k

TBT.HS DEVICE.nc

TBT.Symmetry.TimeReversal f

TBT.k [400 1 1]

TBT.Contours.Eta 1e-4 eV

TBT.DOS.Gf true TBT.DOS.A true

%block TBT.Elec.Left HS ELEC.nc semi-inf-direction -A2 electrode-position 1 %endblock TBT.Elec.Left %block TBT.Elec.Right HS ELEC.nc semi-inf-direction +A2 electrode-position end -1 %endblock TBT.Elec.Right

- `RUN_TS_ELEC.fdf`
```bash
SystemLabel ELEC

%include STRUCT_ELEC.fdf

%block kgrid.MonkhorstPack
    100   0  0 0.
    0  10  0 0.
    0   0  1 0.
%endblock kgrid.MonkhorstPack

PAO.BasisSize         SZP
PAO.EnergyShift       0.01 Ry
XC.functional     GGA
XC.authors        PBE
MeshCutoff        250.000000 Ry
FilterCutoff      150.000000 Ry

ElectronicTemperature   300 K
OccupationFunction      FD

MinSCFIterations       3
MaxSCFIterations       200
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                          T

• RUN_TS.fdf

  
  SolutionMethod transiesta

TBT.Contour.Eta 1e-4 eV TBT.k [1 150 1] %block TBT.Contours all %endblock

%block TBT.Contour.all from -16 eV to 0. eV delta 0.02 eV method mid-rule %endblock

%block TBT.Contour.low from -16 eV to -14 eV delta 0.02 eV method mid-rule %endblock

%block TBT.Contour.high from -2 eV to 0. eV delta 0.02 eV method mid-rule %endblock

TBT.DOS.Gf true TBT.DOS.A true TBT.DOS.A.All true

%block kgrid.MonkhorstPack 3 0 0 0. 0 10 0 0. 0 0 1 0. %endblock kgrid.MonkhorstPack

TS.Voltage 0 eV

%block TS.ChemPots Fermi %endblock TS.ChemPots

%block TS.ChemPot.Fermi mu 0. eV contour.eq begin C-Fermi T-Fermi end %endblock

TS.Contours.Eq.Pole 2.5 eV %block TS.Contour.C-Fermi part circle from -40. eV to -10 kT points 25 method g-legendre %endblock %block TS.Contour.T-Fermi part tail from prev to inf points 10 method g-fermi %endblock

%block TS.Elecs Left Right %endblock TS.Elecs

%block TS.Elec.Left HS ELEC.TSHS semi-inf-direction -a1 electrode-position 1 %endblock %block TS.Elec.Right HS ELEC.TSHS semi-inf-direction +a1 electrode-position end -1 %endblock

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

SaveHS T

%include STRUCT_DEVICE.fdf