[CP2K-user] [CP2K:12072] Band structure with hybrid functionals

[hut... at chem.uzh.ch]

Hi

no, you cannot use the &BAND_STRUCTURE feature with hybrid functionals.
It will attempt to setup a KS matrix for the requested k-points, but
the HFX part is missing.

If you do a gamma point hybrid calculation of a multiple unit cell
you can get the band energies. In principle you could unfold the
band energies, but you have to know which energy belongs to which
band at a unfolded k-point.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Fernan Saiz" 
Sent by: cp... at googlegroups.com
Date: 08/09/2019 12:39PM
Subject: [CP2K:12072] Band structure with hybrid functionals

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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