There was a message from Andrei Postnikov on Jan 27: the wavefunctions in other k_points than Gamma are complex,
and since they are moreover defined up to a complex exponent (as any eigenvector), a problem arises already how you'll plot them in an unambiguous way... I can think of a possible workaround: if you are interested in a high-symmetry k-point (e.g., zone boundary), you can probably construct a supercell where this k-point maps onto the supercell Gamma, and then you carefully select the function you need and plot it.
This is actually a good advice. Otherwise, you should probably consider contacting the guy who wrote the next message on the subject back then, suggesting to paint the isosurface with the phase. Seems that you do need a newer version of Denchar. 2007/7/12, Arnaud Maillard <[EMAIL PROTECTED]>:
Like I have written in my first mail, I have already checked the archives. The answer was (on 23 Aug 2006) that it was possible to plot wavefunction at k-point other than Gamma with Denchar. Denchar should reads the WFS file produced by Siesta and generates two CUBE files -modulus and phase-. Now, there are 2 problems with this : 1 - If there is multiple k-points in the WFS file, only this message is displayed : Wavefunctions file contains more then 1 k-point DENCHAR can only handle the Gamma point!! 2 - If ther is only one k-point in the WFS file, Denchar generates only 1 CUBE file for each state instead of the 2 CUBE files it should (-modulus and -phase) and this message gets printed a lot of times : Warning: complex wavefunctions in file! The first problem is not important because I can generate WFS file with only 1 k-point at the time The second problem is more important because I don't know what is in the CUBE file produced since only 1 file is generated and not 2. Is it the modulus, the phase or something else ? Thank you in advance Arnaud Maillard On Wed, 2007-07-11 at 17:11 +0200, Marcos Verissimo Alves wrote: > Arnaud, > > This subject has come up some time ago in the list. Check the archives. > > Marcos > > > Dear Siesta users, > > I am trying to plot wavefunction at specific k-point. I have tried to > > use DENCHAR but I get this message : > > > > Wavefunctions file contains more then 1 k-point > > DENCHAR can only handle the Gamma point!! > > > > I am confused because I found in the mailing list archive this message > > saying that it was possible to plot wavefunction at selected k-point > > > >> Wed, 23 Aug 2006 > >> > >> I am looking for the simplest way to plot the wavefunction obtained by > >> siesta calculation. Is there some program which allows to plot the > >> wavefunction > >> at a selected k-point? > > > >> Yes, there is. It is called Denchar, it's > >> distributed with Siesta and it's located in the > >> Util directory. Follow the instructions in the > >> Denchar manual. > >> > >> It reads the WFS file produced by Siesta and > >> generates two CUBE files -modulus and phase- for > >> each state you asked for. > > > > I'm using DENCHAR 1.3 , is there a newer version that could handle k-point > > other than Gamma or is there an other to plot these wavefunctions ? > > > > ps. > > The .fdf file used to generate the .WFS file contain these lines : > > > > WriteWaveFunctions .true. > > WaveFuncKPointsScale ReciprocalLatticeVectors > > %block WaveFuncKPoints > > 0.000 0.000 0.000 from 238 to 242 # Gamma > > 0.000 0.500 0.000 from 238 to 242 # > > 0.000 0.000 0.500 from 238 to 242 # > > %endblock WaveFuncKPoints > > > > Thank you > > > > Arnaud Maillard > > > >
