error real space spin density difference of Right electrode after ts calculation at 0 bias
Dear all:
I calculate the transport property of graphyne nanoribbons at antiparallel spin configuration. Analysis of "Rho.grid.nc" of the Scattering Region, I found real space spin density difference of the Right electrode is totally different form that of the right electrode bulk . I don't know the reason. Can someone give me some advice? My fdf file of the SR as follow:
>>>>>>>
SystemName z4 # Descriptive name of the system
SystemLabel z4 # Short name for naming files
# Output options
#WriteCoorStep 1
WriteMullikenPop 1
WriteDenchar T # Write information for DENCHAR
# Species and atoms
NumberOfSpecies 2
NumberOfAtoms 288
%block ChemicalSpecies
1 6 C
2 1 H
%endblock ChemicalSpecies
%block kgrid_Monkhorst
1 0 0 0.0
0 1 0 0.0
0 0 6 0.0
%endblock Kgrid_Monkhorst
LatticeConstant 1.0 Ang
%block LatticeVectors
58.399550000000000 0.000000000000000 0.000000000
0.000000000000000 30.000000000000000 0.000000000
0.000000000000000 0.0000000000000000 62.83239471
%endblock LatticeVectors
#%block AtomicCoordinat
#0.0 0.0 -13.9627543800
#%block AtomicCoordinat
xc.functional LDA # Exchange-
xc.authors CA # Exchange-
SpinPolarized T # Logical parameters are: yes or no
MeshCutoff 300. Ry # Mesh cutoff. real space mesh
# SCF options
MaxSCFIterations 60 # Maximum number of SCF iter
DM.MixingWeight 0.1 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
DM.UseSaveDM T # to use continuation files
DM.NumberPulay 6
ElectronicTempe
# AtomionicTemper
AtomicCoordinat
%block AtomicCoordinat
16.10000000 15.00000000 1.74534000 1 1
16.10000000 15.00000000 8.72671719 1 2
16.79975000 15.00000000 2.95735000 1 3
16.79975000 15.00000000 9.93872719 1 4
..........
34.93790000 15.00000000 62.29905752 1 286
15.00000000 15.00000000 50.61498033 2 287
15.00000000 15.00000000 57.59635752 2 288
%endblock AtomicCoordinat
#######
####transiesta
SolutionMethod transiesta
%include NEW.fdf
TS.SaveHS true
>>>>>>>
NEW.fdf
>>>>>>>
TS.Voltage 0.00000 eV
TS.ElectronicTe
%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 ../../.
chem-pot Left
semi-inf-dir -a3
elec-pos begin 1
used-atoms 64
%endblock TS.Elec.Left
%block TS.Elec.Right
HS ../../.
chem-pot Right
semi-inf-dir +a3
elec-pos end -1
used-atoms 64
%endblock TS.Elec.Right
TS.Contours.Eq.Pole 2.50000 eV
%block TS.Contour.c-Left
part circle
from -40.00000 eV + V/2 to -10. kT + V/2
points 40
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 -40.00000 eV - V/2 to -10. kT - V/2
points 40
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.Elecs.Eta 0.0001000000 eV
%block TBT.Contours
neq
%endblock TBT.Contours
%block TBT.Contour.neq
part line
from -2.00000 eV to 2.00000 eV
delta 0.01000 eV
method mid-rule
%endblock TBT.Contour.neq
>>>>>>>
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