Hi
I think you have to specify which wavefunction you want
WaveFuncKPointsScale pi/a
%block WaveFuncKPoints
0.0 0.0 0.0 from XXXX to XXXX
%endblock WaveFuncKPoints
Cheers marcel
________________________________________________________________________
Marcel Mohr Institut für Festkörperphysik, TU Berlin
marcel(at)physik.tu-berlin.de Sekr. EW 5-4
TEL: +49-30-314 24442 Hardenbergstr. 36
FAX: +49-30-314 27705 10623 Berlin
On Fri, 23 Jan 2009, P E LANDERVILLE III wrote:
I'm having trouble trying to produce a SystemLabel.WFS file. I've tried setting
WriteWaveFunctions T & F, but to no avail. Below is a copy
of my SystemLabel.fdf file. Is it still possible to produce the WFS file for
use with Denchar, or should I be looking for some other file?
-Aaron
SystemLabel.fdf:
SystemName Benzene
SystemLabel Benzene
NumberOfAtoms 12
NumberOfSpecies 2
MeshCutoff 200 Ry
%block ChemicalSpeciesLabel
1 1 H
2 6 C
%endblock ChemicalSpeciesLabel
%block PAO.BasisSizes
H DZP
C DZP
%endblock PAO.BasisSizes
%block GridCellSampling
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
0.5 0.5 0.5
%endblock GridCellSampling
%block ExternalElectricField
2.57 0.0 0.0 V/Ang
%endblock ExternalElectricField
SpinPolarized F
#NumberOfEigenStates
Diag.DivideAndConquer F
MD.UseStructFile T
DM.RequireEnergyConvergence T
AtomicCoordinatesFormat Ang
XC.functional GGA
XC.authors PBE
PAO.EnergyShift 0.006 Ry
PAO.SplitNorm 0.4
PAO.BasisType split
ElectronicTemperature 300 K
DM.Number.Pulay 9
DM.MixingWeight 0.1
MaxSCFIterations 200
#LongOutput T
WriteCoorStep T
WriteForces T
WriteKpoints T
WriteEigenvalues T
WriteKbands T
WriteMullikenPop 1
WriteMDXmol T
WriteMDhistory T
WriteDenchar F
WriteWaveFunctions F
UseSaveData T #all previous data
MD.TypeOfRun verlet
MD.VariableCell F
MD.ConstantVolume
MD.InitialTimeStep 1
MD.FinalTimeStep 1
MD.LengthTimeStep 0.5 fs
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