[Pw_forum] Band structure with hybrid functional

Alexandr Fonari af3_pw_forum at yahoo.com
Fri Dec 6 15:19:09 CET 2013

Dear QE community,

I have read the PW/examples/EXX_example/README file:
Band structure ? yes and no. Obviously one computes wfc during the scf cycle and their eigenvalues are printed in output. This can be sufficient to draw a band structure or a DOS, but the problem arises when one wishes non-scf calculations in k-points different from those computed during the scf cycle. At present it is not possible because this would require the knowledge of all bands at k+q that we do not have. I do not know how to by-pass this problem.

My question is, can I list desired k-points for the band structure calculation with the zero weight in the SCF run, so they don't enter the integration for energy, but WFs are still saved:

K_POINTS crystal
  0.000000000  0.000000000  0.000000000   1.0
  0.000000000  0.500000000  0.000000000   1.0
  0.500000000  0.000000000  0.000000000   1.0
  0.500000000  0.500000000  0.000000000   1.0
  0.000000000  0.000000000  0.001000000   0.0
  0.000000000  0.500000000  0.001000000   0.0
  0.500000000  0.000000000  0.001000000   0.0
  0.500000000  0.500000000  0.001000000   0.0

Ultimately, I want to use pw2bgw to convert WFs to BGW format.

thanks a lot,
Alexandr Fonari,
grad student,
Georgia Tech.

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