[xcrysden] Fermi surface for FCO
Eyvaz Isaev
xcrysden@democritos.it
Mon, 20 Jun 2005 13:32:06 -0700 (PDT)
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Dear Tone,
b/a and c/a in my calculations are far from those for
HCP structure.
I have attached my input file for scf-calculation and
header file for BXSF-format. FS for a band using
standard reciprocal vectors is also presented (please
have a look at attached jpg-file).
Basis vectors BCO (nbrav=9) lattice read from INPUT_PW
a/2 b/2 0
-a/2 b/2 0
0 0 c
and so basis vectors in the reciprocal space are
1 1/(b/a) 0
-1 1/(b/a) 0
0 0 1/(c/a)
It would be great if you can fix this problem.
Bests,
Eyvaz.
> I am not familiar with the FCO lattice type (hence
> this is possibly
> stupid(wrong) argument): the convetional FCO cell
> has orthogonal lattice
> vectors, but the corresponding primitive vectors are
> not orthogonal.
> Maybe your b/a and c/a ratios are such that the
> primitve lattice vectors
> are close to those of HCP. Can you check this point.
> If you really
> thinks there is a bug, please send me this
> particular example.
>
> Regards, Tone
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen@democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>
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