Dear all,
When I set the DM.Tolerance 0.005( higher than the default value in
order to save time) with DM.MixingWeight 0.1 and TS.Voltage 1.5 V, the
calculation would not convergent and it cost too much time in calculating
the transiesta part.
Apart from that, I find it would go well if the voltage is less than
1 V, but failed if the voltage is larger than 1.5 V.
I'm looking for help that how to fix the parameters so that I can get
a convergent value in large voltage.
Secondly, in the same structure, I set the voltage as small as 0.01
V, but the program will quit out automatically while if the voltage is 0.02
V, everything is fine. I am confused that why it will go wrong in some
voltage value?
Thanks!
Holin Chen
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my fdf :
SystemName scat
SystemLabel scat
%block kgrid_Monkhorst_Pack
3 0 0 0.0
0 3 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
xc.functional LDA
xc.authors CA
MeshCutoff 200.00000000 Ry
SolutionMethod Transiesta
OccupationFunction MP
ElectronicTemperature 300 K
SpinPolarized F
FixSpin F
MaxSCFIterations 1000
DM.NumberPulay 6
DM.NumberBroyden 0
DM.MixingWeight 0.1000000000
DM.OccupancyTolerance 0.1000000000E-11
DM.NumberKick 0
DM.KickMixingWeight 0.5000000000
DM.Tolerance 0.005
UseSaveData T
MD.NumCGsteps 0
MD.TypeOfRun Verlet
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
%block PAO.BasisSizes
Cu SZ
C SZ
%endblock PAO.BasisSizes
WriteMullikenPop 0
WriteBands F
SaveRho F
SaveElectrostaticPotential F
SaveTotalPotential F
WriteCoorXmol T
%block ExternalElectricField
0.000 0.000 0.000 V/Ang
%endblock ExternalElectricField
%block ChemicalSpeciesLabel
1 29 Cu
2 6 C
%endblock ChemicalSpeciesLabel
%include SPOSITIONS.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 1.5 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 ./Left-elec.TSHS
TS.NumUsedAtomsLeft 4
TS.BufferAtomsLeft 0
# RIGHT ELECTRODE
TS.HSFileRight ./Right-elec.TSHS
TS.NumUsedAtomsRight 4
TS.BufferAtomsRight 0
