number of bands specification

Elk Users
  • mosahhar

    mosahhar - 2013-02-11

    Hi all!
    How I can specify number of bands (occupied and empty) to be calculated in the Elk input file?
    Thank you in advance

  • Pietro Bonfa

    Pietro Bonfa - 2013-02-15

    I'm not sure, but maybe you are looking for the option


    (see manual for details)

  • mosahhar

    mosahhar - 2013-02-15

    For example, I want to calculate 5 valence and 5 next empty bands.

  • Eike Schwier

    Eike Schwier - 2013-02-27


    if you want to limit the calculation to a specific number of valence states you might want to look into the species files and change the core and valence states as well as the free states, but I do not think that this makes sense. What exactly do you want to calculate?


  • mosahhar

    mosahhar - 2013-02-27

    Infact, I'm trying Elk on carbon nanotubes. I've ploted the band structure but number of bands are a lot and hence more RAM usage is inevitable.

  • Eike Schwier

    Eike Schwier - 2013-03-02

    So the plotting of bands needs to much RAM? Not the calculation?


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