Dear friends!
I`m just starting make a computation in TranSiesta.
I`ve tried to calculate in Transiesta 12-AGNR with bias - 0.1eV. But I`d very
bad results: Energyies have been diverging, unit cell has been collapsing to
haotic set of atoms.
Before it`s calculating I had been made Siesta calculating with good results.
Please, can anybody help me?
& I don`t know what values of such parametrs: TS.ComplexContour.NPoles,
TS.ComplexContour.NCircle, TS.ComplexContour.NLine - I must use in my case. &
why?
Main input data is here:
NumberOfAtoms 10
NumberOfSpecies 1
MeshCutoff 300 Ry # 300 Ry-OK for carbon (see Emilio)
%block ChemicalSpeciesLabel
1 6 C_2
%endblock ChemicalSpeciesLabel
LatticeConstant 4.290187 Ang # Lattice constant alat
%block LatticeParameters #
15 15 1 90 90 90
%endblock LatticeParameters
%block kgrid_Monkhorst_Pack
1 0 0 0.0
0 1 0 0.0
0 0 10 0.0
%endblock kgrid_Monkhorst_Pack
ElectronicTemperature 100 K # Temp. for Fermi smearing, Used only if
SolutionMethod = diagon
xc.functional LDA # Exchange-correlation
functional,LDA(d.v.)or GGA
xc.authors PZ #
SpinPolarized T #
SolutionMethod Transiesta #Diagon orTransiesta-if you`ve
TS-DenMatxfile
Diag.ParallelOverK .false.
Diag.DivideAndConquer .true. #
TS.MixH yes #
# SCF options = The self-consistent-field
MaxSCFIterations 100 # Maximum number of SCF iter
DM.NumberPulay 8 # One Pulay every 8 iter
DM.MixingWeight 0.1 # New DM amount for next SCF cycle
DM.MixSCF1 T
DM.Tolerance 1.d-2 # Tolerance in maximum difference
DM.UseSaveDM true # to use continuae..ion files
#ElectronicTemperature 100 meV # Temp. for Fermi smearing
WriteCoorStep .true.
WriteForces .true.
WriteXML F
WriteEigenvalues yes
SaveRho .true.
SaveDeltaRho .true.
SaveHS .true.
SaveElectrostaticPotential True
UseSaveData T
# MD variables
MD.TypeOfRun CG
MD.VariableCell T # optimization of geometry. if use Broyden, Fire, or CG.
MD.NumCGsteps 25 #used only if MD.TypeOfRun is CG or Broyden
AtomicCoordinatesFormat Ang # Format for inates
%block AtomicCoordinatesAndAtomicSpecies
-0.03119221 -0.00000023 75.35037848 1 1 C_2
1.19741076 0.00000253 74.59110436 1 2 C_2
1.19738994 0.00000253 73.14502056 1 3 C_2
-0.03098215 -0.00000046 72.38565945 1 4 C_2
-1.14391432 0.00000217 73.24357774 1 5 C_2
-1.14518583 -0.00000104 74.49320101 1 6 C_2
2.42644461 -0.00000068 75.35049618 1 7 C_2
3.54015774 0.00000200 74.49310889 1 8 C_2
3.54003654 -0.00000012 73.24335914 1 9 C_2
2.42646881 0.00000005 72.38603435 1 10 C_2
%endblock AtomicCoordinatesAndAtomicSpecies
# Transiesta information
# GF OPTIONS
TS.ComplexContour.Emin -25.0 eV
TS.ComplexContour.NPoles 10
TS.ComplexContour.NCircle 50
TS.ComplexContour.NLine 10
# BIAS OPTIONS
TS.biasContour.NumPoints 50
# TS OPTIONS
TS.Voltage 0.1 eV
# TBT OPTIONS
TS.TBT.Emin -2.0 eV
TS.TBT.Emax +2.0 eV
TS.TBT.NPoints 50
TS.TBT.NEigen 3
# Write hamiltonian
TS.SaveHS .true.
# LEFT ELECTRODE
TS.HSFileLeft GNR.TSHS
TS.ReplicateA1Left 1
TS.ReplicateA2Left 1
TS.NumUsedAtomsLeft 03
TS.BufferAtomsLeft 0
# RIGHT ELECTRODE
TS.HSFileRight GNR.TSHS
TS.ReplicateA1Right 1
TS.ReplicateA2Right 1
TS.NumUsedAtomsRight 03
TS.BufferAtomsRight 0
Thank you in advance,
Mayya D.
