Re: [Wien] A basic question regarding the band structure
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 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.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 > -- 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
Re: [Wien] A basic question regarding the band structure
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.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] A basic question regarding the band structure
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
