Hello dear siesta users,
I have trouble generating *.WFS files, I had closely examinated the siesta
manual and the mailing list. I know that I have to specify the
WaveFunKpoints block togheter with set WriteWaveFunctions to .true. and
SolutionMethod diagon but I am not able to get the WFS files yet.
Particularly if I set the WaveFuncKPoints block to
%block WaveFuncKPoints
0.000 0.000 0.000 # only gamma func, all
%endblock WaveFuncKPoints
I got no WFS file and any coefficient in the out file, but if I set it to
%block WaveFuncKPoints
0.000 0.000 0.000 # gamma func, all
2.000 0.000 0.000 1 # x func 1
1.500 1.500 1.500 1 # k func 1
%endblock WaveFuncKPoints
I got the WFS file and the coefficients in the out file.
The matter is that in my system I have only 1 k-point and I want to run
denchar, so I need a WFS file with only gamma functions. Can anyone help
me please?
I paste my fdf file so you can see if there is any error in it
Best Regards
Lorenzo D`Amore
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SystemName 80def3_OPT1
SystemLabel 80def3_OPT1
WriteMullikenPop 1
NumberOfAtoms 270
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 14 Si
2 1 H
%endblock ChemicalSpeciesLabel
PAO.BasisSize DZP
PAO.EnergyShift 0.010 Ry
XC.functional GGA
XC.authors PBE
MeshCutoff 200 Ry
MaxSCFIterations 500
DM.MixingWeight 0.1
DM.NumberPulay 5
DM.Tolerance 1.d-3
DM.UseSaveDM .true.
SolutionMethod Diagon
#MD.TypeOfRun cg
#MD.NumCGsteps 900
#MD.MaxCGDispl 0.05 Ang
#MD.MaxForceTol 0.04 eV/Ang
#MD.VariableCell .false.
LatticeConstant 1.00000 Ang
%block LatticeVectors Ang
25.000000 0.000000 0.000000
0.000000 25.000000 0.000000
0.000000 0.000000 35.000000
%endblock LatticeVectors
KgridCutoff 0.0 Ang
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
etc etc etc
%endblock AtomicCoordinatesAndAtomicSpecies
WriteWaveFunctions .true.
%block WaveFuncKPoints
0.000 0.000 0.000
%endblock WaveFuncKPoints
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