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,
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-b
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 s
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