<div dir="ltr">Dear Prof. Blaha, dear All,<div><br></div><div>If lapw7 includes the Bloch phase, then I would expect very fast phase oscillation for large k-vectors.</div><div><br></div><div>I calculated such k-point:</div><div>0 1623 0 80 2.0<br>END<br></div><div><br></div><div>And used the following lapw7 input file</div><div><br></div><div>2D ORTHO # mode O(RTHOGONAL)|N(ON-ORTHOGONAL)<br>0 0 0 2<br>3 6 0 1<br>0 0 1 2<br>300 1000 1 1<br>NO # DEP(HASING)|NO (POST-PROCESSING)<br>PSI ANG LARGE # switch ANG|ATU|AU LARGE|SMALL<br>1 1440 # k-point, band index<br></div><div><br></div><div>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).</div><div><br></div><div>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?</div><div><br></div><div>Best,</div><div>Lukasz</div><div><br></div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Fri, Apr 25, 2025 at 10:42 AM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Yes, it includes the Bloch phase.<br>
<br>
Am 24.04.2025 um 23:47 schrieb Lukasz Plucinski:<br>
> Dear Prof. Blaha, dear All,<br>
> <br>
> Thank you for the rapid response. I tested lapw7 and it works nicely, I <br>
> can plot the phase.<br>
> <br>
> I was wondering about the meaning of the phase for the periodic system. <br>
> Correct me if I'm wrong, but the total phase would include the Bloch <br>
> envelope exp(i.k.r) and the intra-unit-cell phase differences. lapw7 <br>
> allows plotting more than a single unit cell (in case of the slab, it is <br>
> naturally the "parallel" direction). Would the phase then include the <br>
> Bloch envelope or not? I have a feeling it does include the Bloch <br>
> envelope, is that correct?<br>
> <br>
> Best,<br>
> Lukasz<br>
> <br>
> -- <br>
> PD Dr. Lukasz Plucinski<br>
> Group Leader, FZJ PGI-6<br>
> <a href="https://electronic-structure.fz-juelich.de/" rel="noreferrer" target="_blank">https://electronic-structure.fz-juelich.de/</a> <<a href="https://electronic-structure.fz-juelich.de/" rel="noreferrer" target="_blank">https://electronic-structure.fz-juelich.de/</a>><br>
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> On Thu, Apr 24, 2025 at 6:00 PM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>>> wrote:<br>
> <br>
> You can use lapw7 to plot the real/imag/abs part of psi_k,n<br>
> <br>
> This means of k-point k and band n, which must be specified as input.<br>
> <br>
> Check the UG, it is quite similar to lapw5 and the plots can be<br>
> visualized in xcrysden.<br>
> <br>
> <br>
> Am 24.04.2025 um 17:15 schrieb pluto via Wien:<br>
> > Dear All,<br>
> ><br>
> > I have been plotting charge density for a slab, and I've been<br>
> able to<br>
> > distinguish the surface and bulk states nicely.<br>
> ><br>
> > I understand that the case.rho file contains information on<br>
> charge, that<br>
> > is the square of the wave function. Is there a way to obtain the<br>
> image<br>
> > of the wave function phase?<br>
> ><br>
> > Best,<br>
> > Lukasz<br>
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