[xcrysden] primitive cell for PHON

[venkatesh chandragiri]

Dear Sir,

thank you for your helpful reply.

I have done as suggested by you. The obtained file has been attached here.
Now, I want to understand the lattice vector's format in this file. In this
file, the primitive cell have 4 lattice points with a lattice parameter of
"a/1.414". The primitive cell is rhombohedral type as conventional cell was
FCC type. Typically, the lattice vectors of FCC primitive cell is written
as (0, 0.5, 0.5), (0.5,0,0.5) and (0.5,0.5,0). But, the lattice vectors of
this file is different. Here, the first lattice vector is made to coincide
with the X-axis of the conventional lattice and hence, the remaining two
lattice vectors are adjusted according to this. However, I want to confirm
whether, I got accurate lattice vectors or not. So, kindly provide me, if
you have any kind of mathematical support or references to know how to
generate these lattice vectors for a FCC conventional lattice.

thanking you and looking forward to your response


Regards,

venkatesh
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