Dear Prof. Blaha, Thank you for your response, Sir. It will be helpful.
with regards, On Sun, 19 Sept 2021 at 11:58, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > It is of course correct. In a P cell, you get the P reciprocal lattice. > > However, in order to compare with the original fcc bands, you can use > > fold2bloch (see unsupported software at our home page). > > It allows you to fold te P bands back to FCC and you will be able to see > the new features (non-bloch character) due to the impurities as compared > to the original bands. > > Am 19.09.2021 um 07:22 schrieb shamik chakrabarti: > > Dear Wien2k users, > > > > We have transformed a material with FCC space group > > symmetry to primitive lattice by forming a supercell in order to > > incorporate the substitution of an element partially. > > > > *Our query is:* when we are trying to plot band structure, we are > > getting the special symmetric points corresponding to simple cubic > > symmetry while not getting the special points corresponding to FCC > > symmetry. > > > > In this regard, while the plotted band structure is correct or wrong? If > > its wrong what is the remedy. > > > > Thanks in advance. > > > > with regards, > > > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > _______________________________________________ > > 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 FAX: +43-1-58801-165982 > Email: bl...@theochem.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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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