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