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Dear Users,
I have computed
the optical properties of Si by using two program input.f and
optical.f in the directory siesta-2.0.1/Util/Optical and the program
is successfully run for Si but as I run the calculation for LaAs the
file e2.dat successfully generated but when everytime when I type the
command $./optical < e2.dat it is showing
the error as follows
Do you want to include a Drude
term?
This is typically needed for metals
if yes:
enter 1, if no: enter 0
invalid integer: read unexpected
character
apparent state: unit 5 (unnamed)
last format: list
io
lately reading direct formatted external IO
Aborted
Please
guide me where I have done a mistake ?
My .fdf file is as follows
SystemName LaAs
SystemLabel LaAs
NumberOfAtoms 2
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 57 La
2 33 As
%endblock ChemicalSpeciesLabel
PAO.BasisType split
PAO.BasisSize DZP
PAO.EnergyShift 0.1 eV
PAO.SplitNorm 0.2000
%block
PAO.Basis # Define Basis set
La 2 # Species label, number of l-shells
n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
0.000 0.000
1.000 1.000
n=5 2 2 # n, l, Nzeta
0.000 0.000
1.000 1.000
As 2 # Species label, number of l-shells
n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
0.000 0.000
1.000 1.000
n=4 1 2 # n, l, Nzeta
0.000 0.000
1.000 1.000
%endblock
PAO.Basis
LatticeConstant 6.124 Ang
%block LatticeVectors
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
%endblock LatticeVectors
%block GeometryConstraints
routine constr
%endblock GeometryConstraints
MeshCutoff 112.0 Ry
# SCF options
MaxSCFIterations 100 # Maximum number of SCF iter
DM.MixingWeight 0.3 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in
maximum difference
DM.NumberPulay 8 # Number of pulay mixing steps
DM.UseSaveDM .false. # tells if already existing density matrix is to be used or not
OpticalCalculation .true.
Optical.EnergyMaximum 10 Ry
%block Optical.Mesh
10 10 10
%endblock Optical.Mesh
Optical..Broaden 0.02 Ry
Optical.PolarizationType Polycrstal
%block Optical.Vector
1.0 1.0 0.0
%block Optical.Vector
WriteCoorXmol
WriteMullikenPop 1
WriteForces
.true.
ElectronicTemperature 30 meV
xc.functional LDA
xc..authors CA
# WriteCoorStep .true.
#AtomCoorFormatOut Ang
SolutionMethod Diagon # OrderN or Diagon
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.0000 0.0000 0.0000 1
0.5000 0.5000 0.5000 2
%endblock
AtomicCoordinatesAndAtomicSpecies
MD.TypeOfRun CG # Type of dynamics:
MD.NumCGsteps 580 # Number of CG steps for
MD.MaxCGDispl 0.4 Ang # Maximum atomic displacement
MD.MaxForceTol 0.01 eV/Ang # Tolerance in the maximum
MD.MaxStressTol 0.1 GPa
MD.VariableCell .true.
%block kgrid_Monkhorst_Pack
8 0 0 0.0
0 8 0 0.0
0 0 8 0.0
%endblock kgrid_Monkhorst_Pack
%block ProjectedDensityOfStates
-20.00 10.00 0.2 500 eV
%endblock ProjectedDensityOfStates
WriteKpoints ..true.
WriteEigenvalues .true.
WriteKbands .true.
WriteBands .true.
%block BandLines
1 1.00 1.00 1.00 L
25 2.00 2.00 2.00 \Gamma
25 2.00 0.00 0.00 X
25 2.00 1.00 0.00 W
25 1..00 1.00 1.00 L
25 1.00 1.00 0.00 K
25 0.00 0.00 0.00 \Gamma
%endblock BandLines
Thanks and Regards,
Subhra Kulshrestha
Project Fellow (UGC), Condensed MatterTheory Group
School of Studies in Physics
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA
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