[Pw_forum] k point value
padmaja_patnaik at yahoo.co.uk
Thu Nov 17 18:47:11 CET 2011
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.
Dept of Physics
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