I am working on the thermoelectric properties of g-C3N4. When I try to calculate these properties, I encounter an error, which I have attached. I set the electrode temperatures to two different values. How can I fix this error? I have also attached my input file.
input file:
SystemName scat SystemLabel scat
================================================== ================================================== # SPECIES AND BASIS
# Number of species NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 7 N 2 6 C %endblock ChemicalSpeciesLabel
PAO.BasisSize DZP PAO.EnergyShift 0.01 Ry
================================================== # UNIT CELL AND ATOMIC POSITIONS
# UNIT CELL LatticeConstant 1.0 Ang %block LatticeVectors 6.91985200 0.00000000 0.00000000 0.00000000 15.00000000 0.00000000 0.00000000 0.00000000 35.80512600 %endblock LatticeVectors
# Atomic coordinates NumberOfAtoms 84 AtomicCoordinatesFormat Ang
%block kgrid_Monkhorst_Pack 10 0 0 0.0 0 1 0 0.0 0 0 100 0.0 %endblock kgrid_Monkhorst_Pack
###Exchange Functional ################ MeshCutoff 300 Ry XC.functional GGA XC.authors PBE ElectronicTemperature 300 K OccupationFunction FD
SolutionMethod transiesta
######## Accuracy Parameter ################## MinSCFIterations 3 MaxSCFIterations 300 SCF.MustConverge .false. SCF.H.Converge .false. DM.MixingWeight 0.05 DM.Tolerance 0.0001 DM.UseSaveDM .true. DM.MixSCF1 .true. TS.MixH yes
MD.NumCGSteps 0 WriteCoorXmol .true. WriteMDXmol .true.
WriteMullikenPop 1 WriteForces T SaveHS T
================================================== ================================================== #Other options
TS.HS.Save .true. ParallelOverK .true. Diag.ParallelOverK .true.
==================================================
#####################TRANSIESTA###################
# Bias voltage TS.Voltage 0 eV %block TS.ChemPots Left Right %endblock TS.ChemPots
%block TS.ChemPot.Left mu V/2 kT 300 K contour.eq begin c-Left t-Left end %endblock TS.ChemPot.Left %block TS.ChemPot.Right mu -V/2 kT 600 K contour.eq begin c-Right t-Right end %endblock TS.ChemPot.Right
%block TS.Elecs Left Right %endblock TS.Elecs
%block TS.Elec.Left TSHS ./elec300.TSHS chem-pot Left semi-inf-dir -a3 elec-pos begin 1 %endblock TS.Elec.Left
%block TS.Elec.Right TSHS ./elec600.TSHS chem-pot Right semi-inf-dir +a3 elec-pos end -1 %endblock TS.Elec.Right
TS.Contours.Eq.Pole 2.5 eV %block TS.Contour.c-Left part circle from -40.00000 eV + V/2 to -10. kT + V/2 points 22 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 22 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.Contours.nEq.Eta 0.0001 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 3 TBT.Elecs.Eta 0.0000136058 eV
%block TBT.Contours neq %endblock TBT.Contours
%block TBT.Contour.neq part line from -15.00000 eV to 15.00000 eV delta 0.01200 eV method mid-rule %endblock TBT.Contour.neq
# It is advised to define a device region of # particular interest
EOF
mpirun -np 2 siesta scat.fdf | tee scat.out
echo "TBtrans Calculation for POsitive Bias "
mpirun -np 2 tbtrans scat.fdf | tee tbt.out # & # if you have more than 19 cpu-core, remove the first # on this line !
IV_Curve=`grep 'Left -> Right, V \[V] / I \[A]:' tbt.out | tail -1 | awk '{print $12}'` echo $i ' '$IV_Curve >> ../IV-positive.dat cd ../
rm -rf cont mkdir cont
cp ./scat$i/scat.TSDE ./scat$i/scat.TSHS ./scat$i/scat.DM cont # copy these files for continuation of the next bias step.
done
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