[CP2K-user] Band structure with hybrid functionals

[Fernan Saiz]

Dear CP2k developers,
I am trying to calculate the band structure of large polymeric unit cells 
with k-points and HSE06; however, I just realised that this feature is not 
yet implemented in CP2k. Could I then calculate the band structure with 
HSE06 using instead OT and replicating the unit cell with the 
MULTIPLE_UNIT_CELL command? In other words, I am trying a way to replace 
the following commands in my input script:

    &KPOINTS
      SCHEME MONKHORST-PACK ${NKX} ${NKY} ${NKZ} 
      WAVEFUNCTIONS REAL
      FULL_GRID .TRUE.
    &END KPOINTS

Such that then I can obtain print the band structure with the commands:

      &BAND_STRUCTURE
        ADDED_MOS 2
        FILE_NAME data_ebands.dat
        &KPOINT_SET
          #UNITS CART_BOHR # work around a bug in CP2K, should be B_VECTOR
          @INCLUDE 'data_kpoints.dat'
          NPOINTS 1
        &END
      &END BAND_STRUCTURE

Of course, some postprocessing might be necessary to reduce the list of 
k-points in the supercell to that of the unit cell.

Best regards,
 - Fernan Saiz, PhD
 Marie Skłodowska-Curie individual fellow
 Institut de Ciència de Materials de Barcelona (ICMAB)
 Spanish National Research Council (CSIC)
 Campus de la UAB
 Bellaterra, 08193, Spain    
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