WARNING! Removed 20244 elements which connect electrodes across the device region!
Dear SIESTA users,
I has been this trouble when I trying to do transport calculations in TranSIESTA. I got this message in the output file:
"WARNING! Removed 20244 elements which connect electrodes across the device region!
And the results of this way:
"siesta: Final energy (eV):
siesta: Band Struct. = NaN
siesta: Kinetic = NaN
siesta: Hartree = NaN
siesta: Eldau = 0.000000
siesta: Eso = 0.000000
siesta: Ext. field = 0.000000
siesta: Enegf = 0.000000
siesta: Exch.-corr. = NaN
siesta: Ion-electron = NaN
siesta: Ion-ion = 229983.013721
siesta: Ekinion = 0.000000
siesta: Total = NaN
siesta: Fermi = -4.256064
siesta: Stress tensor (static) (eV/Ang**3):
siesta: NaN NaN NaN
siesta: NaN NaN NaN
siesta: NaN NaN NaN
siesta: Constrained stress tensor (static) (eV/Ang**3):
siesta: NaN NaN NaN
siesta: NaN NaN NaN
siesta: NaN NaN NaN
siesta: Cell volume = 29558.281308 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: NaN NaN Ry/Bohr**3
siesta: NaN NaN eV/Ang**3
siesta: NaN NaN kBar
(Free)E+ p_basis*V_orbitals = NaN
(Free)Eharris+ p_basis*V_orbitals = NaN
siesta: Electric dipole (a.u.) = NaN NaN NaN
siesta: Electric dipole (Debye) = NaN NaN NaN
>> End of run: 22-APR-2020 22:22:59
Job completed"
What is happening? How can I fixed it?
This is my input file:
#######
############# By E. A. V. Mota #################
#######
mkdir cont
for i in `seq -w 0.00 0.05 0.50`
cp -r cont $i
cd $i
cp ../*.psf .
cp -r ../Lead .
cat > POPGN26_ScatPos.fdf <<EOF
# -------
# Name and Label #
# -------
SystemName POPGN26_ScatPos
SystemLabel POPGN26_ScatPos
#------
# k-point sampling #
#------
%block kgrid_Monkhorst
1 0 0 0.0
0 1 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst
#%block PS.Lmax
# C 2
# H 1
#%endblock
#------
# Basis Set #
#------
PAO.BasisType split
PAO.BasisSize DZP
PAO.SplitNorm 0.15
#PAO.SplitNormH 0.50
PAO.EnergyShift 0.01 Ry
#------
# Exchange-
#------
MeshCutoff 300 Ry
#MeshSubDivisions 2
XC.functional GGA
XC.authors PBE
#------
# Self-Consistent
#------
MinSCFIterations 0
MaxSCFIterations 500
SCF.Mixer.Method pulay
SCF.Mixer.History 6
SCF.Mixer.Weight 0.02
SCF.DM.Tolerance 0.0001
DM.UseSaveDM .true.
SCF.Mix.First .true.
#------
# Calculation of the Electronic Structure #
#------
SolutionMethod transiesta
Diag.ParallelOverK F
#------
# Occupation of electronic states and Fermi level #
#------
ElectronicTempe
OccupationFunction MP
#------
# Structural relaxation #
#------
MD.NumCGSteps 0
#------
# Output options #
#------
WriteMullikenPop 1
WriteForces T
SaveHS T
#------
#------
#-----
TS.Voltage $i eV
#------
# This block set all the chemical #
# potentials of the N electrodes #
#------
%block TS.ChemPots
Left
Right
%endblock TS.ChemPots
#------
# Setting for the chemical potential named "Left" #
#------
%block TS.ChemPot.Left
mu V/2
contour.eq
begin
C-Left
T-Left
end
%endblock TS.ChemPot.Left
#------
# Setting for the chemical potential named "Right" #
#------
%block TS.ChemPot.Right
mu -V/2
contour.eq
begin
C-Right
T-Right
end
%endblock TS.ChemPot.Right
#------
#------
#------
#------
#------
#------
TS.Contours.Eq.Pole 2.5 eV
#------
# Block of the integration curve C-Left #
# in block "countourn.eq" #
#------
%block TS.Contour.C-Left
part circle
from -40.0 eV + V/2 to -10 kT + V/2
points 30
method g-legendre
%endblock TS.Contour.C-Left
#------
# Block of the integration curve T-Left #
# in block "countourn.eq" #
#------
%block TS.Contour.T-Left
part tail
from prev to inf
points 15
method g-fermi
%endblock TS.Contour.T-Left
#------
# Block of the integration curve C-Right #
# in block "countourn.eq" #
#------
%block TS.Contour.C-Right
part circle
from -40. eV -V/2 to -10 kT -V/2
points 30
method g-legendre
%endblock TS.Contour.C-Right
#------
# Block of the integration curve T-Right #
# in block "countourn.eq" #
#------
%block TS.Contour.T-Right
part tail
from prev to inf
points 15
method g-fermi
%endblock TS.Contour.T-Right
#------
#------
#------
TS.Contours.nEq.Eta 0.0001 eV
#------
# Block of the non-equilibriun integration curve #
#------
%block TS.Contours.nEq
neq-1
%endblock TS.Contours.nEq
#------
# Block of the integration curve neq1 #
#------
%block TS.Contour.
part line
from -|V|/2 - 5 kT to |V|/2 + 5 kT
delta 0.01 eV
method mid-rule
%endblock TS.Contour.
#------
#------
#------
TS.Elecs.Bulk true
TS.Elecs.DM.Update none
TS.Elecs.GF.ReUse true
TS.Elecs.Eta 0.0001000000 eV
#------
#------
#------
%block TS.Elecs
Left
Right
%endblock TS.Elecs
#------
# Block of the Left electrode #
#------
%block TS.Elec.Left
HS ./Lead/
chem-pot Left
semi-inf-dir -a3
elec-pos begin 1
%endblock TS.Elec.Left
#------
# Block of the Right electrode #
#------
%block TS.Elec.Right
TSHS ./Lead/
chem-pot Right
semi-inf-dir +a3
elec-pos end -1
%endblock TS.Elec.Right
#------
#------
#------
TBT.Elecs.Eta 0.0001 eV
TBT.T.Eig 3
TBT.DOS.A true
#------
# Block to select the device atoms #
# in scattering region #
#------
%block TBT.Atoms.Device
atom [ 53 -- 208 ]
%endblock
#------
# Block of the non-equilibriun integration curve #
#------
%block TBT.Contours
neq
%endblock TBT.Contours
#------
# Block of the integration curve neq #
#------
%block TBT.Contour.neq
part line
from -0.25000 eV to 0.25000 eV
delta 0.001000 eV
method mid-rule
%endblock TBT.Contour.neq
#------
#------
#------
%block ChemicalSpecies
1 1 H
2 6 C
3 7 N
%endblock ChemicalSpecies
NumberOfAtoms 260
NumberOfSpecies 3
LatticeConstant 1.0 Ang
%block LatticeVectors
20.000000000 0.000000000 0.000000000
0.000000000 38.964000000 0.000000000
0.000000000 0.000000000 37.930244980
%endblock LatticeVectors
AtomicCoordinat
%block AtomicCoordinat
10.000000000 11.920911466 0.508262446 2 # 1
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%endblock AtomicCoordinat
=======
=======
EOF
mpirun -np 8 siesta41b4 < POPGN26_ScatPos.fdf | tee POPGN26_BiasPos.out
cd ..
rm -rf cont
mkdir cont
cp ./$i/POPGN26_
done
I really appreciate if someone could helpe me!
Besta regards!
Msc. Elder A. V. Mota
Question information
- Language:
- English Edit question
- Status:
- Solved
- For:
- Siesta Edit question
- Assignee:
- No assignee Edit question
- Solved by:
- Elder Augusto Viana Mota
- Solved:
- Last query:
- Last reply: