[Pw_forum] k point value
giannozz at democritos.it
Fri Nov 18 13:05:07 CET 2011
On Thu, 2011-11-17 at 17:47 +0000, Padmaja Patnaik wrote:
> then what how are we getting the k values to plot the band structure.
> The values in the data file looks different from these values.
if you are referring to the x axis in the plot: it is the distance
from the first k-point, calculated along the provided k-point path.
It's what you need to get a band plot the looks like a band plot.
> Another question is, which unit is followed in QE?
> a.u. (hbar = e^2 = m_e = 1, energy in Hartree) or Rydberg unit
> ( hbar=1, e^2=2, m_e=1/2, energy in rydberg).
CP uses Hartree, all other codes use Ry. Occasional usage of other
units is typicalluy clearly stated.
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
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