[Wien] A basic question regarding the band structure

shamik chakrabarti shamik15041981 at gmail.com
Sun Sep 19 07:22:50 CEST 2021


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
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