Dear all,
Thank you for your replay. Actually, I want to calculate absorption energy
for only one cubic, only one gold layer. My purpose is to compare the
viboration frequency difference between Siesta and another software. By the
way, The gold layer was constructed by VESTA, it is different from the
structure made by Material Studio.
I have modify the inputfile such like that,
NumberOfAtoms 21
NumberOfSpecies 5
%block ChemicalSpeciesLabel
1 79 Au
2 1 H
3 6 C
4 7 N
5 8 O
%endblock ChemicalSpeciesLabel
PAO.BasisType split
PAO.BasisSize DZP
PAO.EnergyShift 200 meV
LatticeConstant 4.0782 Ang
%block Latticeparameters
4.0782 4.0782 4.0782 90. 90. 90.
%endblock
AtomicCoordinatesFormat Ang
# Default value: NotScaledCartesianBohr
# * Bohr or NotScaledCartesianBohr
# * Ang or NotScaledCartesianAng
# * ScaledCartesian
# * Fractional or ScaledByLatticeVectors
%block AtomicCoordinatesAndAtomicSpecies
1.134997585 -0.865427958 2.667642299 1
1.134997585 2.800524042 -0.998314701 1
4.800949585 -0.865428958 -0.998314701 1
1.055172585 1.007996042 0.875067299 1
3.008423585 -0.945253958 0.875067299 1
3.008397585 1.007969042 -1.078133701 1
-1.535468291 -1.667381335 -4.616771325 3
-2.691536984 -2.022071694 -3.918607325 3
-0.379399598 -1.312690975 -3.918607325 3
0.520025508 -1.036740752 -4.461780325 2
-2.691536984 -2.022071694 -2.522277325 3
-0.379399598 -1.312690975 -2.522277325 3
-3.590962091 -2.298021917 -1.979104325 2
-1.535468291 -1.667381335 -1.824113325 3
-1.535468291 -1.667381335 -0.737766325 2
-1.535468291 -1.667381335 -5.703118325 2
0.895620251 -0.921505529 -1.752278409 4
1.858789288 -0.625998200 -1.170609729 3
-3.908601386 -2.395475984 -4.653606289 4
-4.145020167 -3.594731572 -4.796382267 5
-4.618939486 -1.486692354 -5.082587506 5
%endblock AtomicCoordinatesAndAtomicSpecies
%block GeometryConstraints
cellangle 90 90 90
cellside z
%endblock GeometryConstraints
OptialCalculation .true.
Optical.EnergyMinimum 0 Ry
optical.energyMaximum 30 Ry
optical.broaden 0.05ev
Slabdipolecorrection .true.
kgrid_cutoff 30 Ang
XC.functional GGA
XC.authors PBE
%block kgrid_Monkhorst_pack
5 0 0 0.0
0 5 0 0.0
0 0 1 0.0
%endblock
MeshCutoff 200 Ry
MaxSCFIterations 100
DM.NumberPulay 3
DM.NumberKick 15
SolutionMethod diagon
MD.TypeOfRun CG
MD.NumCGsteps 800
MD.MaxCGDispl 0.2 Ang
MD.MaxForceTol 0.02 eV/Ang
PAO.energy shift 5mRy
And I am reading the paper Ney suggested. Thank you again.
I am really confused by the siesta and surface chemistry.
Fen Hong
