Dear Prof. Blaha, dear All, If lapw7 includes the Bloch phase, then I would expect very fast phase oscillation for large k-vectors.
I calculated such k-point: 0 1623 0 80 2.0 END And used the following lapw7 input file 2D ORTHO # mode O(RTHOGONAL)|N(ON-ORTHOGONAL) 0 0 0 2 3 6 0 1 0 0 1 2 300 1000 1 1 NO # DEP(HASING)|NO (POST-PROCESSING) PSI ANG LARGE # switch ANG|ATU|AU LARGE|SMALL 1 1440 # k-point, band index which I believe is along the same direction as the k-vector (I have a hexagonal lattice, so the real space (120) is the same direction as reciprocal space (010), I believe). I don't see any fast oscillation of the phase in the calculated charge density plot. Is there a reason (phase folding into the first BZ?), or am I doing something wrong? Best, Lukasz On Fri, Apr 25, 2025 at 10:42 AM Peter Blaha <[email protected]> wrote: > Yes, it includes the Bloch phase. > > Am 24.04.2025 um 23:47 schrieb Lukasz Plucinski: > > 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-6 > > https://electronic-structure.fz-juelich.de/ < > https://electronic-structure.fz-juelich.de/> > > Phone: +49 2461 61 6684 > > > > > > > > On Thu, Apr 24, 2025 at 6:00 PM Peter Blaha <[email protected] > > <mailto:[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] > > <mailto:[email protected]> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien <http:// > > zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ <http:// > > www.mail-archive.com/> > > > [email protected]/index.html <http:// > > [email protected]/index.html> > > > > -- > > > ----------------------------------------------------------------------- > > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > > Phone: +43-158801165300 > > Email: [email protected] <mailto:[email protected]> > > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> > > WIEN2k: http://www.wien2k.at <http://www.wien2k.at> > > > ------------------------------------------------------------------------- > > > > _______________________________________________ > > Wien mailing list > > [email protected] <mailto: > [email protected]> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien <http:// > > zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > > [email protected]/index.html <http://www.mail- > > archive.com/[email protected]/index.html> > > > > > > _______________________________________________ > > 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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