[Pw_forum] About wavefunction

[Jiqiang Li]

Dear all,
  1.    In Quantum Espresso, do wavefunction in real space form at the same k point  share the same phase? i.e.,  psi_1(r) = A(r)exp(ikr) and psi_2(r)=B(r)exp(ikr), psi_1 and psi_2 belong to different bands at same k point.
        If so, we should find the vaule < psi_1 | psi_2 > = A(r)exp(-ikr)*B(r)exp(ikr)=A(r)B(r), which is a series of real number. However, I output the wavefunctions and found < psi_1 | psi_2 > was also a complex number.
        Could you tell me the reason?
  2.   Is the wavefunction  in real space form at Gamma point a series of real number? ( not only for the gamma point only calculation)
    Thanks for your consideration!

Best regards!

Jiqiang Li
Fudan University, China
      




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