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<p class="MsoNormal">Dear all!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have come across an impasse and I am hoping for some stimulating input¡¦<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I work on CsPbBr3 (cubic unit cell, a=5.6 A). I construct a vacuum (5L)-slab (7L)-vacuum (5L) (L=layer numbers in multiple of the lattice constant in z-direction) symmetric slab (exposing the 100 CsBr terminated surface) and calculate
the SCF/NSCF after a relax run. During relaxing the surface layer moves slightly ¡°into the vacuum¡±, by ~5% (d12) and the next layer moves slightly inwards by ~2% (d23). Pp.x gives nice electron density surfaces and potentials (plot_num=0,11);<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Now I wanted to plot the band-structure to investigate the influence of slab geometry on the band-structure but I am (shameful!) not sure how to define the k-path in order to get a ¡°surface¡± band-structure. Frankly speaking, I am not entirely
sure that would be even physically meaningful, but I have seen similar calculations for other slab geometries (e.g.
<a href="https://arxiv.org/pdf/1609.09262.pdf">https://arxiv.org/pdf/1609.09262.pdf</a>).<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I attached the input file to the nscf calculation (i.e. after the relax run) to illustrate the geometry, any help is greatly appreciated!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Yours,<o:p></o:p></p>
<p class="MsoNormal">Chris<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Postech University<o:p></o:p></p>
<p class="MsoNormal">Materials Science and Engineering<o:p></o:p></p>
<p class="MsoNormal">Pohang, ROK <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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