<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Dear all<br>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,<br> <br> 0.0 0.0 0.0 <br> 0.0 0.0 0.1 <br> 0.0 0.0 0.2 <br> 0.0 0.0 0.3 <br> 0.0 0.0 0.4 <br><br>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. <br><br>Another question is, which unit is followed in QE? <br>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).<br><br>Sometimes the output energy is given
in eV and sometimes in Rydberg. This is confusing that which unit is followed in QE.<br><br>please suggest on these two points. <br>Regards<br><br></div><div>Padmaja Patnaik<br>Research Scholar<br>Dept of Physics<br>IIT Bombay<br>Mumbai, India</div></div></body></html>