Re: [Wien] How to assign kz to slab bands?
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 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 > >>> , 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.atWIEN2k: 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
Re: [Wien] How to assign kz to slab bands?
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 , 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.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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: 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
Re: [Wien] How to assign kz to slab bands?
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 , 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.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
Re: [Wien] How to assign kz to slab bands?
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 , 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.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: 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
