电子阻止本领 定义为离子在介质中运动时每穿过单位长度所损失的电子能量：
平均阻止本领
输入文件
siesta要进行TDDFT模拟时，需要进行两次计算。
第一次进行静态基态求解(使用与时间无关的DFT 找到基态，
在静态输入文件 0-TD-initial.fdf 中需要设置:
TDED.WF.Initialize true
会将系统初始静态波函数保存到文件 SystemLabel.TDWF
第二次进行TDDFT模拟,
在TDDFT输入文件 0-TD-move.fdf 中需要设置:
TDED.WF.Initialize F
MD.TypeOfRun TDED
MD.FinalTimeStep 1390
TDED.TimeStep 1.00E-03 fs
TDED.Nsteps 1
0-TD-initial.fdf
# -- NAME & LABEL --
SystemName C-SiC-6H-111
SystemLabel C-SiC-6H-111
#####################################################################
# -- STRUCTURE --
AtomicCoordinatesFormat Fractional
LatticeConstant 3.076621 Ang
NumberOfAtoms 13
NumberOfSpecies 2
%block LatticeVectors
1.000000000000000 0.000000000000000 0.000000000000000
-0.500000000000000 0.866025403784439 0.000000000000000
0.000000000000000 0.000000000000000 4.907359079977677
%endblock LatticeVectors
%block AtomicCoordinatesAndAtomicSpecies
0.000000000000000 0.000000000000000 0.499729000000000 1
0.000000000000000 0.000000000000000 0.999729000000000 1
0.333333333333333 0.666666666666667 0.166666666666667 1
0.666666666666667 0.333333333333333 0.666666666666667 1
0.333333333333333 0.666666666666667 0.832986000000000 1
0.666666666666667 0.333333333333333 0.332986000000000 1
0.000000000000000 0.000000000000000 0.374366000000000 2
0.000000000000000 0.000000000000000 0.874366000000000 2
0.333333333333333 0.666666666666667 0.041522000000000 2
0.666666666666667 0.333333333333333 0.541522000000000 2
0.333333333333333 0.666666666666667 0.707997000000000 2
0.666666666666667 0.333333333333333 0.207997000000000 2
0.500000000000000 0.500000000000000 0.001000000000000 2
%endblock AtomicCoordinatesAndAtomicSpecies
%block ChemicalSpeciesLabel
1 14 Si
2 6 C
%endblock ChemicalSpeciesLabel
#####################################################################
%block PAO.Basis
Si 3
n=3 0 2 E 40 -0.9
7.10584549214 3.8409351
n=3 1 2 E 40 -0.9
9.35511960420 4.3760471
n=3 2 1 E 40 -0.9 Q 2.4126060 .0100000
9.35511960420
C 3
n=2 0 2 E 40 -0.9
5.94869034392 2.5090419
n=2 1 2 E 40 -0.9
7.63838693570 2.6226139
n=3 2 1 E 40 -0.9 Q 6.4005365 .0100000
7.63838693570
%endblock PAO.Basis
#####################################################################
# -- MONKHORST-PACK --
%block kgrid_Monkhorst_Pack
5 0 0 0.0
0 5 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
# -- SELF-CONSISTENT FIELD --
MeshCutoff 220 Ry
PAO.BasisType split
#PAO.BasisSize DZP
PAO.EnergyShift 0.01 Ry
XC.functional GGA
XC.authors PBE
MaxSCFIterations 300
SolutionMethod diagon
# -- SELF-CONSISTENT FIELD-MIXING --
DM.MixingWeight 0.1
DM.NumberPulay 3
DM.Tolerance 1.d-6
# -- TD --
TDED.WF.Initialize true
# -- MOLECULAR DYNAMICS-CONJUGATE-GRADIENT-METHOD --
MD.TypeOfRun CG
MD.NumCGsteps 0
MD. MaxForceTol 0.04 eV/Ang
MD.VariableCell T
MD.ConstantVolume F
MD.UseSaveXV T
MD.UseSaveCG T
WriteMDHistory T
WriteMDXMol T
# -- SPIN FIELD --
#SpinPolarized T #If spin polarized the use T
spinpolarization T
FixSpin F #for magnetic systems
NonCollinearSpin F #for magnetic systems
DM.InitSpinAF F #for magnetic systems
# -- SAVING DENSITY-MATRIX & FOR POST RUN --
ON.UseSaveLWF T
DM.UseSaveDM T
UseSaveData F
LongOutput T
# -- CHARGE-DENSITIES AND POTENTIALS FOR MACROWAVE --
SaveRho T
SaveDeltaRho T
SaveTotalPotential F
SaveIonicCharge T
SaveElectrostaticPotential T
SaveTotalCharge T
# -- PSUEDOPOTENTIALS-EXTRAINFO --
WriteIonPlotFiles F
WriteHirshfeldPop F
Atom.Debug.KB.Generation F0-TD-move.fdf
# -- NAME & LABEL --
SystemName C-SiC-6H-111
SystemLabel C-SiC-6H-111
#####################################################################
# -- STRUCTURE --
AtomicCoordinatesFormat Fractional
LatticeConstant 3.076621 Ang
NumberOfAtoms 13
NumberOfSpecies 2
%block LatticeVectors
1.000000000000000 0.000000000000000 0.000000000000000
-0.500000000000000 0.866025403784439 0.000000000000000
0.000000000000000 0.000000000000000 4.907359079977677
%endblock LatticeVectors
%block AtomicCoordinatesAndAtomicSpecies
0.000000000000000 0.000000000000000 0.499729000000000 1
0.000000000000000 0.000000000000000 0.999729000000000 1
0.333333333333333 0.666666666666667 0.166666666666667 1
0.666666666666667 0.333333333333333 0.666666666666667 1
0.333333333333333 0.666666666666667 0.832986000000000 1
0.666666666666667 0.333333333333333 0.332986000000000 1
0.000000000000000 0.000000000000000 0.374366000000000 2
0.000000000000000 0.000000000000000 0.874366000000000 2
0.333333333333333 0.666666666666667 0.041522000000000 2
0.666666666666667 0.333333333333333 0.541522000000000 2
0.333333333333333 0.666666666666667 0.707997000000000 2
0.666666666666667 0.333333333333333 0.207997000000000 2
0.500000000000000 0.500000000000000 0.001000000000000 3
%endblock AtomicCoordinatesAndAtomicSpecies
%block ChemicalSpeciesLabel
1 14 Si
2 6 C
3 7 N
%endblock ChemicalSpeciesLabel
#####################################################################
%block PAO.Basis
Si 3
n=3 0 2 E 40 -0.9
7.10584549214 3.8409351
n=3 1 2 E 40 -0.9
9.35511960420 4.3760471
n=3 2 1 E 40 -0.9 Q 2.4126060 .0100000
9.35511960420
C 3
n=2 0 2 E 40 -0.9
5.94869034392 2.5090419
n=2 1 2 E 40 -0.9
7.63838693570 2.6226139
n=3 2 1 E 40 -0.9 Q 6.4005365 .0100000
7.63838693570
N 3
n=2 0 2 E 40 -0.9
6.5 4.3806496
n=2 1 2 E 40 -0.9
6.71294063991 2.4269315
n=3 2 1 E 40 -0.9 Q 8.2241579 .0100000
6.71294063991
%endblock PAO.Basis
#####################################################################
# -- MONKHORST-PACK --
%block kgrid_Monkhorst_Pack
5 0 0 0.0
0 5 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
# -- SELF-CONSISTENT FIELD --
MeshCutoff 220 Ry
PAO.BasisType split
#PAO.BasisSize DZP
PAO.EnergyShift 0.01 Ry
XC.functional GGA
XC.authors PBE
MaxSCFIterations 300
SolutionMethod diagon
# -- SELF-CONSISTENT FIELD-MIXING --
DM.MixingWeight 0.2
DM.NumberPulay 3
DM.Tolerance 1.d-6
# -- SPIN FIELD --
spinpolarization T
#SpinPolarized T #If spin polarized the use T
FixSpin F #for magnetic systems
NonCollinearSpin F #for magnetic systems
DM.InitSpinAF F #for magnetic systems
# -- TDED --
MD.TypeOfRun TDED
MD.FinalTimeStep 900
TDED.TimeStep 1.00E-03 fs
TDED.Nsteps 1
TDED.WF.Initialize F
TDED.Saverho T
TDED.Nsaverho 200
TDED.Write.Etot T
TDED.Write.Eig T
TDED.Write.Dipole T
TDED.Extrapolate F
TDED.Extrapolate.Substeps 10
TDED.Inverse.Linear T
TDED.WF.Save T
WriteMDHistory T
WriteMDXmol T
OccupationFunction FD
TDDFT.EnergyWindow [-10] [10]
TDDFT.Occupations .true.
# -- SAVING DENSITY-MATRIX & FOR POST RUN --
ON.UseSaveLWF T
DM.UseSaveDM T
UseSaveData T
LongOutput T
# -- SAVING WAVE/BAND/EIGEN/KPOINTS/ANIMATION INFORMATION --
WriteKbands F
WriteBands F
WriteCoorXmol F
WriteCoorStep F
WriteKpoints F
WriteCoorCerius F
WriteHS T
WriteForces T
Write-Mulliken-Pop 1
SaveHS T
XML.Write T
SaveBaderCharge T
WriteSiestaDim T
# -- CHARGE-DENSITIES AND POTENTIALS FOR MACROWAVE --
SaveRho T
SaveDeltaRho T
SaveTotalPotential T
SaveIonicCharge T
SaveElectrostaticPotential F
SaveTotalCharge T