Hi Rayan
Quick question what is the transport direction?
I feel there are some essential blocks missing. Those are generally required
for a TranSIESTA and TbTrans calculation. Good luck!
%block TS.ChemPots
Left
Right
%endblock TS.ChemPots
%block TS.ChemPot.Left
mu V/2
contour.eq
begin
c-Left
t-Left
end
%endblock TS.ChemPot.Left
%block TS.ChemPot.Right
mu -V/2
contour.eq
begin
c-Right
t-Right
end
%endblock TS.ChemPot.Right
TS.Elecs.Bulk true
TS.Elecs.DM.Update cross-terms
TS.Elecs.GF.ReUse true
%block TS.Elecs
Left
Right
%endblock TS.Elecs
%block TS.Elec.Left
HS ./left.TSHS
chem-pot Left
semi-inf-dir -a2
elec-pos begin 1
used-atoms 63
%endblock TS.Elec.Left
%block TS.Elec.Right
HS ./right.TSHS
chem-pot Right
semi-inf-dir +a2
elec-pos end -1
used-atoms 63
%endblock TS.Elec.Right
TS.Contours.Eq.Pole 2.50000 eV
%block TS.Contour.c-Left
part circle
from -999.99893 eV + V/2 to -10. kT + V/2
points 50
method g-legendre
%endblock TS.Contour.c-Left
%block TS.Contour.t-Left
part tail
from prev to inf
points 10
method g-fermi
%endblock TS.Contour.t-Left
%block TS.Contour.c-Right
part circle
from -999.99893 eV - V/2 to -10. kT - V/2
points 50
method g-legendre
%endblock TS.Contour.c-Right
%block TS.Contour.t-Right
part tail
from prev to inf
points 10
method g-fermi
%endblock TS.Contour.t-Right
TS.Elecs.Eta 0.0001000000 eV
%block TS.Contours.nEq
neq
%endblock TS.Contours.nEq
%block TS.Contour.nEq.neq
part line
from -|V|/2 - 5 kT to |V|/2 + 5 kT
delta 0.01 eV
method mid-rule
%endblock TS.Contour.nEq.neq
# TBtrans options
TBT.T.Eig 5
TBT.Elecs.Eta 0.0000136058 eV
%block TBT.Contours
neq
%endblock TBT.Contours
%block TBT.Contour.neq
part line
from -2.00000 eV to 2.00000 eV
delta 0.00800 eV
method mid-rule
%endblock TBT.Contour.neq
TBT.DOS.A.All true
TBT.CDF.MPI true
TS.Voltage 0.0 eV
El-abed Haidar | Doctor of Philosophy (Science)
Condensed Matter Theory (CMT) Group| School of Physics
THE UNIVERSITY OF SYDNEY | NSW | 2006
From: rayan moukhadder<mailto:[email protected]>
Sent: Monday, 15 June 2020 6:04 AM
To: [email protected]<mailto:[email protected]>
Subject: [SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank
Dear all,
I am a phd student and I am new to siesta , I am doing a Transiesta calculation
for a system that consist of two graphene sheets sandwiching three cobalt
atoms, as the electrode calculation is successfully done, the SCF iterations in
SR calculation are not converging where my input file is
SystemName SR.Co
SystemLabel SR.Co
NumberOfAtoms 131
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 6 C
2 27 Co
%endblock ChemicalSpeciesLabel
PAO.BasisSize SZP
PAO.EnergyShift 0.05 Ry
PAO.SplitNorm 0.2
==================================================
==================================================
# K-points
%block kgrid_Monkhorst_Pack
1 0 0 0.0
0 1 0 0.0
0 0 1 0.5
%endblock Kgrid_Monkhorst_Pack
==================================================
==================================================
# UNIT CELL AND ATOMIC POSITIONS
# UNIT CELL
LatticeConstant 1.00 Ang
%block LatticeVectors
17.016 0.000 0.000
0.000 9.824 0.000
0.000 0.0000 14.000
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1
1.418 0.000 0.000 1
2.127 1.228 0.000 1
3.545 1.228 0.000 1
4.254 0.000 0.000 1
5.672 0.000 0.000 1
6.381 1.228 0.000 1
7.799 1.228 0.000 1
8.508 0.000 0.000 1
9.926 0.000 0.000 1
10.635 1.228 0.000 1
12.053 1.228 0.000 1
12.762 0.000 0.000 1
14.180 0.000 0.000 1
14.889 1.228 0.000 1
16.304 1.228 0.000 1
0.000 2.456 0.000 1
1.418 2.456 0.000 1
2.127 3.684 0.000 1
3.545 3.684 0.000 1
4.254 2.456 0.000 1
5.672 2.456 0.000 1
6.381 3.684 0.000 1
7.799 3.684 0.000 1
8.508 2.456 0.000 1
9.926 2.456 0.000 1
10.635 3.684 0.000 1
12.053 3.684 0.000 1
12.762 2.456 0.000 1
14.180 2.456 0.000 1
14.889 3.684 0.000 1
16.307 3.684 0.000 1
0.000 4.912 0.000 1
1.418 4.912 0.000 1
2.127 6.140 0.000 1
3.545 6.140 0.000 1
4.254 4.912 0.000 1
5.672 4.912 0.000 1
6.381 6.140 0.000 1
7.799 6.140 0.000 1
8.508 4.912 0.000 1
9.926 4.912 0.000 1
10.635 6.140 0.000 1
12.053 6.140 0.000 1
12.762 4.912 0.000 1
14.180 4.912 0.000 1
14.889 6.140 0.000 1
16.307 6.140 0.000 1
0.000 7.368 0.000 1
1.418 7.368 0.000 1
2.127 8.596 0.000 1
3.545 8.596 0.000 1
4.254 7.368 0.000 1
5.672 7.368 0.000 1
6.381 8.596 0.000 1
7.799 8.596 0.000 1
8.508 7.368 0.000 1
9.926 7.368 0.000 1
10.635 8.596 0.000 1
12.053 8.596 0.000 1
12.762 7.368 0.000 1
14.180 7.368 0.000 1
14.889 8.596 0.000 1
16.307 8.596 0.000 1
7.0900 4.912 1.400 2
7.0900 4.912 3.900 2
7.0900 4.912 6.400 2
0.000 0.000 7.800 1
1.418 0.000 7.800 1
2.127 1.228 7.800 1
3.545 1.228 7.800 1
4.254 0.000 7.800 1
5.672 0.000 7.800 1
6.381 1.228 7.800 1
7.799 1.228 7.800 1
8.508 0.000 7.800 1
9.926 0.000 7.800 1
10.635 1.228 7.800 1
12.053 1.228 7.800 1
12.762 0.000 7.800 1
14.180 0.000 7.800 1
14.889 1.228 7.800 1
16.304 1.228 7.800 1
0.000 2.456 7.800 1
1.418 2.456 7.800 1
2.127 3.684 7.800 1
3.545 3.684 7.800 1
4.254 2.456 7.800 1
5.672 2.456 7.800 1
6.381 3.684 7.800 1
7.799 3.684 7.800 1
8.508 2.456 7.800 1
9.926 2.456 7.800 1
10.635 3.684 7.800 1
12.053 3.684 7.800 1
12.762 2.456 7.800 1
14.180 2.456 7.800 1
14.889 3.684 7.800 1
16.307 3.684 7.800 1
0.000 4.912 7.800 1
1.418 4.912 7.800 1
2.127 6.140 7.800 1
3.545 6.140 7.800 1
4.254 4.912 7.800 1
5.672 4.912 7.800 1
6.381 6.140 7.800 1
7.799 6.140 7.800 1
8.508 4.912 7.800 1
9.926 4.912 7.800 1
10.635 6.140 7.800 1
12.053 6.140 7.800 1
12.762 4.912 7.800 1
14.180 4.912 7.800 1
14.889 6.140 7.800 1
16.307 6.140 7.800 1
0.000 7.368 7.800 1
1.418 7.368 7.800 1
2.127 8.596 7.800 1
3.545 8.596 7.800 1
4.254 7.368 7.800 1
5.672 7.368 7.800 1
6.381 8.596 7.800 1
7.799 8.596 7.800 1
8.508 7.368 7.800 1
9.926 7.368 7.800 1
10.635 8.596 7.800 1
12.053 8.596 7.800 1
12.762 7.368 7.800 1
14.180 7.368 7.800 1
14.889 8.596 7.800 1
16.307 8.596 7.800 1
%endblock AtomicCoordinatesAndAtomicSpecies
# General variables
ElectronicTemperature 100 K
MeshCutoff 350. Ry
xc.functional GGA # Exchange-correlation functional
xc.authors PBE
SpinPolarized .false.
SolutionMethod Transiesta
==================================================
==================================================
# SCF variables
DM.MixSCF1 T
MaxSCFIterations 4000 # Maximum number of SCF iter
DM.MixingWeight 0.2 # New DM amount for next SCF cycle
DM.Tolerance 0.0009 # Tolerance in maximum difference
DM.UseSaveDM true # to use continuation files
DM.NumberPulay 5
Diag.DivideAndConquer no
Diag.ParallelOverK yes
==================================================
==================================================
# MD variables
MD.FinalTimeStep 1
MD.TypeOfRun CG
MD.NumCGsteps 000
MD.UseSaveXV .true.
==================================================
==================================================
# Output variables
WriteMullikenPop 1
WriteBands .true.
SaveRho .true.
SaveDeltaRho .true.
SaveHS .true.
SaveElectrostaticPotential True
SaveTotalPotential no
WriteCoorXmol .true.
WriteMDXmol .true.
WriteMDhistory .false.
WriteEigenvalues yes
==================================================
==================================================
# Transiesta information
# GF OPTIONS
TS.ComplexContour.Emin -30.0 eV
TS.ComplexContour.NPoles 03
TS.ComplexContour.NCircle 30
TS.ComplexContour.NLine 10
TS.RealContour.Emin -30.0 eV
TS.RealContour.Emax 20.0 eV
# BIAS OPTIONS
TS.biasContour.NumPoints 10
# TS OPTIONS
TS.Voltage 0.000000 eV
# TBT OPTIONS
TS.TBT.Emin -5.0 eV
TS.TBT.Emax +5.0 eV
TS.TBT.NPoints 100
TS.TBT.NEigen 3
TS.TBT.Eta 0.000001 Ry
# Write hamiltonian
TS.SaveHS .true.
# LEFT ELECTRODE
TS.HSFileLeft ./elec.arm.TSHS
TS.NumUsedAtomsLeft 64
TS.BufferAtomsLeft 0
# RIGHT ELECTRODE
TS.HSFileRight ./elec.arm.TSHS
TS.NumUsedAtomsRight 64
TS.BufferAtomsRight 0
UseSaveData true
can please anyone help me to know how can i reach convergence knowing that he
SCF iterations reached about 300 iteration without showing any sign of
convergence.
Thanks in advance
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
