[Wien] case.QTL

[Michael Gurnett]

Thanks for the reply. Could you possibly explain what you meant with "fat band representation" and how I go about doing this.

Thanks
  ----- Original Message ----- 
  From: Antoine Villesuzanne 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Friday, March 18, 2005 6:37 PM
  Subject: Re: [Wien] case.QTL


  The "36"th entry in your .qtl is the contribution from interstitial. 
  So all (total) contributions should sum up to unity. 
  (Just a recall : total DOS of each atom -column 0 - in  includes the atom multiplicity, but partial DOS for atomic orbitals do not include it)

  You are talking about layers, therefore you work on surfaces and may use large unit cells. In this case (and in others) the contribution of each atom in a band may be quite small due to normalization, so that setting to 0 all small contributions may be misleading. Your script should be ran carefully, by testing it with different thresholds for "small" contributions. 
  In any case I suggest you to start with a fat band representation, or simply check partial DOS, to have a first idea of where the  bands from the bulk lie. 


  Antoine Villesuzanne
  Department of Chemistry
  North Carolina State University
  Raleigh, NC 27695-8204
  USA
  Tel (+1) 919-515-8919
    ----- Original Message ----- 
    From: Michael Gurnett 
    To: wien at zeus.theochem.tuwien.ac.at 
    Sent: Friday, March 18, 2005 6:03 PM
    Subject: [Wien] case.QTL


    I've been looking at the case.qtl file, and have a couple of questions. Firstly, for a system of 35 atoms, why is there a 36 entry which only seems to hold a a value to reach up to unity. Is this all it is meant to do. Also I've been looking in to the idea of creating a script that will remove all bands in the band plots that don't have significant contributions from a given list of atoms, so that for example only bands that are due to the upper most surface layer are shown by plot band structure. Would it be possible to do this by simply setting all atoms not of interest to 0 in QTL before running spaghetti. Would be nice to remove all bulk like bands.

    Thank you

    Mick
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    Michael Gurnett
    Dept. of Physics,
    Inst. of Engineering Sciences, Physics and Mathematics,
    Karlstad University,
    S-651 88 Karlstad, SWEDEN
    Tel. +46 54 700 2175, Fax. +46 54 700 1829,
    Mobile phone +46 70 590 6495
    E-mail: michael.gurnett at kau.se, WWW: http://www.ingvet.kau.se/fys/
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