Dear Lukasz , I am not aware of fold2Bloch ever being used for supercells with vacuum. So, you are welcome to try but I am skeptical (same as Peter). Another option would be to plot "fat" bands with a higher weight assigned to surface atoms.
Best regards, Oleg > -----Original Message----- > From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> On Behalf Of Peter > Blaha > Sent: Sunday, February 25, 2024 12:33 PM > To: wien@zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] How to assign kz to slab bands? > > Caution: External email. > > > Yes, I know. > > But usually the model is to make a supercell (without vacuum) and put some > impurity into it. Then you can fold the supercell back becaus it is a > multiple of > the small unit cell, and find bulk and impurity bands. > > In your case, you don't have just a supercell, but a supercell + vacuum. > Thus c' is not just 3 x c (for a cell with 3 unitcells in c direction), but > vacuum has > been added. > > I don't know if backfolding would work in this case, maybe you can use the > trick I mentioned last time. > > Am 25.02.2024 um 12:45 schrieb pluto via Wien: > > Dear Prof. Blaha, > > > > Thank you for the comment. > > > > fold2Bloch might be exactly what I need! There are papers where it is > > mentioned in relation to ARPES. > > > > Best, > > Lukasz > > > > > > > > > > > > > > On 2024-02-24 16:05, Peter Blaha wrote: > >> Hi, > >> > >> There is no automatic tool for this. > >> > >> I detected surface states by an analysis of the partial charges of > >> the atoms in the various layers. A surface state should have charge > >> only in the surface (maybe a bit in the subsurface layer). > >> > >> Note, there is fold2bloch, which does backfolding of supercells, but > >> I don't know what to do with the vacuum. > >> One could try to give him a supercell in z direction without vacuum > >> and still use the eigenvectors from the supercell+vacuum calculation, > >> but it may give complete nonsense. > >> > >> Best regards > >> Peter Blaha > >> > >> Am 23.02.2024 um 17:02 schrieb pluto via Wien: > >>> Dear All, > >>> > >>> Everyone who has done a slab calculation knows that it contains some > >>> surface states and some projected bulk bands. > >>> > >>> These projected bulk bands are typically nearly identical to the > >>> bulk projected bands. If we have a 10ML slab, they will essentially > >>> look like cutting the bulk BZ 10 times along kz. In case of bulk > >>> bands obviously each cut is assigned to some kz. > >>> > >>> Now, we can compare bulk projected bands and slab bands, and then we > >>> will more or less know which of the slab bands relate to which kz > >>> (besides the surface states that don't have kz). > >>> > >>> Is there a simple way to automatically assign kz to the slab bands? > >>> > >>> One solution to this problem would be to calculate something like > >>> <exp(ikz.r)|Psi(k_paral,E,r)>, which is essentially a Fourier > >>> transform of the initial wave function for some energy and k_paral, > >>> i.e. for one eigenvalue point in the band structure. Is that kind of > >>> matrix element hidden somewhere in the WIEN2k output files? > >>> > >>> Actually, this would also assign kz to the surface states, which > >>> could also be useful in the photoemission context. > >>> > >>> Best, > >>> Lukasz > >>> _______________________________________________ > >>> Wien mailing list > >>> Wien@zeus.theochem.tuwien.ac.at > >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >>> SEARCH the MAILING-LIST at: > >>> http://www.mail- > archive.com/wien@zeus.theochem.tuwien.ac.at/index.ht > >>> ml > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail- > archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail- > archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html