Dear Prof. Blaha, dear All, Thank you for the rapid response. I tested lapw7 and it works nicely, I can plot the phase.
I was wondering about the meaning of the phase for the periodic system. Correct me if I'm wrong, but the total phase would include the Bloch envelope exp(i.k.r) and the intra-unit-cell phase differences. lapw7 allows plotting more than a single unit cell (in case of the slab, it is naturally the "parallel" direction). Would the phase then include the Bloch envelope or not? I have a feeling it does include the Bloch envelope, is that correct? Best, Lukasz -- PD Dr. Lukasz Plucinski Group Leader, FZJ PGI-6https://electronic-structure.fz-juelich.de/ Phone: +49 2461 61 6684 On Thu, Apr 24, 2025 at 6:00 PM Peter Blaha <[email protected]> wrote: > You can use lapw7 to plot the real/imag/abs part of psi_k,n > > This means of k-point k and band n, which must be specified as input. > > Check the UG, it is quite similar to lapw5 and the plots can be > visualized in xcrysden. > > > Am 24.04.2025 um 17:15 schrieb pluto via Wien: > > Dear All, > > > > I have been plotting charge density for a slab, and I've been able to > > distinguish the surface and bulk states nicely. > > > > I understand that the case.rho file contains information on charge, that > > is the square of the wave function. Is there a way to obtain the image > > of the wave function phase? > > > > Best, > > Lukasz > > _______________________________________________ > > Wien mailing list > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > > [email protected]/index.html > > -- > ----------------------------------------------------------------------- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: [email protected] > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > ------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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