I forgot to attach the Input file I'm using for the calculation.
On 12/10/2013 03:52 PM, Sebastian Caicedo D. wrote:
Dear transiesta users,
I'm having trouble with the convergence of the transiesta SCF. I was
able to make the calculation converge at 0V polarization, but when I
start increasing the voltage, it doesn't.
Formerly I performed a calculation with a very high DM.Tolerance
parameter (0.001) and it worked for all voltages, but the results are
not what I should expect from my system (I'm working on a triple
barrier heterostructure, so I would expect to obtain some resonances,
which I don't).
I looked into the mailing list and tried the solutions described there
(like including more electrode layers in the scattering region input,
and reducing the DM.MixingWeight parameter), but so far, I haven't
been able to get convergence.
I'm using DZP basis set and GGA functional.
If anyone has faced a similar issue, I would really appreciate any help
Thanks in advance
Sebastian Caicedo D.
SystemName scat
SystemLabel scat
%block kgrid_Monkhorst_Pack
1 0 0 0.0
0 1 0 0.0
0 0 2 0.0
%endblock kgrid_Monkhorst_Pack
xc.functional GGA
xc.authors PBE
MeshCutoff 300 Ry
OccupationFunction FD
ElectronicTemperature 300 K
SpinPolarized F
FixSpin F
MaxSCFIterations 300
DM.NumberBroyden 3
DM.MixingWeight 0.002
#DM.OccupancyTolerance 0.1000000000E-11
DM.NumberKick 100
DM.KickMixingWeight 0.002
DM.Tolerance 0.1e-3
DM.UseSaveDM T
UseSaveData T
#MD.UseSaveCG T
MD.NumCGsteps 0
MD.TypeOfRun CG
MD.VariableCell F
MD.MaxCGDispl 0.15 Ang
#MD.MaxForceTol 0.05 eV/Ang
#MD.MaxStressTol 0.0001 eV/Ang**3
Diag.ParallelOverK F
PAO.EnergyShift 65 meV
#PAO.SplitTailNorm T
#PAO.SoftDefault T
PAO.BasisType split
PAO.BasisSize DZP
PAO.SplitNorm 0.15
#PAO.OldStylePolOrbs F
%block PAO.Basis
In 3
n=4 2 1
0.00
1.00
n=5 0 2
0.00 0.00
1.00 1.00
n=5 1 2 P
0.00 0.00
1.00 1.00
%endblock PAO.Basis
WriteMullikenPop 0
WriteBands F
WriteKpoints F
WriteForces F
WriteDM T
WriteKbands F
WriteEigenvalues T
SaveRho F
SaveElectrostaticPotential F
SaveTotalPotential F
WriteCoorXmol F
NumberOfAtoms 176
NumberOfSpecies 3
%block ChemicalSpeciesLabel
1 49 In
2 33 As
3 15 P
%endblock ChemicalSpeciesLabel
LatticeConstant 1.0 Ang
%block LatticeVectors
6.0583 0.0000 0.0000
0.0000 6.0583 0.0000
0.0000 0.0000 132.1468
%endblock LatticeVectors
AtomicCoordinatesFormat NotScaledCartesianAng
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############################ Transiesta information
#####################################
#SolutionMethod diagon
SolutionMethod Transiesta
############################ GENGF OPTIONS
##############################################
TS.ComplexContour.Emin -25 eV
TS.ComplexContour.NumPoles 16
TS.ComplexContour.NumCircle 16
TS.ComplexContour.NumLine 11
#TS.UpdateDMCROnly F
############################ BIAS OPTIONS
###############################################
TS.BiasContour.NumPoints 10
########################### TS OPTIONS
##################################################
TS.Voltage 0.1 eV
########################### TBT OPTIONS
#################################################
TS.TBT.Emin -5 eV
TS.TBT.Emax +5 eV
TS.TBT.NPoints 100
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 8
TS.BufferAtomsLeft 8
########################## RIGHT ELECTRODE
##############################################
TS.HSFileRight ./elec.TSHS
TS.NumUsedAtomsRight 8
TS.BufferAtomsRight 8
