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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