[Pw_forum] k point value

Paolo Giannozzi 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

More information about the users mailing list