How can I read and modify the STATE.OUT file

Elk Users
  • slamdunker

    slamdunker - 2013-01-18

    How can I read and modify the STATE.OUT file
    I want to write the charge density of a dimer into STATE.OUT file as the simple addition of two isolated atoms. Can I do that and how?

  • Lars Nordström

    Lars Nordström - 2013-01-21

    The charge density used from start in elk (task=0) is for two isolated atoms (which might overlap, depending on the distance).
    You can produce a STATE.OUT by running one iteration (maxscl=1) and to be assure you get the "atomic" densities you can specify beta0=0.
    I hope this helps …

  • slamdunker

    slamdunker - 2013-01-23

    but the charge density is not the same as a relaxed isolated atom.
    i.e., if you set maxscl=1 to calculate a single atom, it is different than use the default maxscl result.

  • Lars Nordström

    Lars Nordström - 2013-01-23

    well, as I see it, this is because the self-consistency brings in a few approximations. First the "valence" states are treated semi-relativistic instead of with Dirac and you have the problem of the super cell construction.
    Then the densities from first and last iteration should become more similar if you put as many states as possible in core and increase the lattice constant. You may try if you want …


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