[Wien] Units of k-vectors in the case.spaghetti_ene file

[Peter Blaha]

Yes, it is in 1/bohr, i.e. units of 2 pi/a.
I guess you can easily verify this yourself. Check your lattice parameter in case.struct
(it is in bohr) and 2pi/a is ....

However, it is NOT "the absolute value of the k-vector", but its distance from the previous k-vector.

Am 20.06.2011 12:15, schrieb Moritz Binder:
> Dear Wien2k users,
> I'm trying to calculate the gamma-point effective mass by fitting a parabola to the data given in the file case.spaghetti_ene for a dense k-mesh around the gamma-point.
> Can anybody confirm that the units of the fourth column in this file (corresponding to the absolute value of the k-vector) are 1/bohr?
> Tank you in advance!
> Moritz Binder
>
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> Centre de Physique Theorique (CPHT)
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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