Dear all I am using QE since last few yeras but still could not answer few questions a new student in my lab asked me. When we are doing band plot its a curve between k~E.? In the input file we give ka values as, ? ?? 0.0? 0.0? 0.0? ?? 0.0? 0.0? 0.1? ?? 0.0? 0.0? 0.2? ?? 0.0? 0.0? 0.3? ?? 0.0? 0.0? 0.4?
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. 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). Sometimes the output energy is given in eV and sometimes in Rydberg. This is confusing that which unit is followed in QE. please suggest on these two points. Regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111117/69984499/attachment.htm
