[Wien] A basic question regarding the band structure

[Peter Blaha]

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
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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