Thanks for the quick response! I'll give it try.
-Aaron
Date: Fri, 23 Jan 2009 14:45:34 -0500
From: abehm...@gmail.com
Subject: Re: [SIESTA-L] WFS File
To: SIESTA-L@listserv.uam.es
If you want to create cube files you need to set WriteDenchar to True but also
you must use the block:
%block WaveFuncKPoints
0.0 0.0 0.0 from X to Y
%endblock WaveFuncKpoints
This block tells the program at which k-points you want to write the wave
functions.
0.0 0.0 0.0 specifies that you are finding the wave functions at the gamma
point. At this juncture, it is the only allowed value if you want to use
denchar.
X and Y are numerical indices corresponding to whatever specific wavefunctions
you are looking for. To find the HOMO and LUMO, look for the indices of the
eigenstates corresponding to the levels with energy just below and above the
fermi level. This should already be in your siesta output from the first time
you ran this system to find the electronic ground state.
Or, if you're not interested in using denchar you can write any wave functions
you feel like. See the manual descriptor wavefunckpoints in chapter 7.4 for
details.
You can only do this if your solution method is diagon. That is, first, find
the electronic ground state, then look for the indices of the states you want
by either examining the band structure or the eigenvalues in the output and run
the system again with the wavefunckpoints block. You can't do this concurrently
with molecular dynamics like in your .fdf file.
Cheers,
Abraham Hmiel
Research Assistant
College of Nanoscale Science and Engineering
University at Albany, SUNY
255 Fuller Road
Albany, NY, 12203
On Fri, Jan 23, 2009 at 1:58 PM, P E LANDERVILLE III <alandervi...@msn.com>
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
Hotmail® goes where you go. On a PC, on the Web, on your phone. See how.
_________________________________________________________________
Windows Live™ Hotmail®:…more than just e-mail.
http://windowslive.com/explore?ocid=TXT_TAGLM_WL_t2_hm_justgotbetter_explore_012009
