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. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
