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PDOS of symmetrical atoms

  1. Sep 7, 2015 #1
    Hi. I am currently calculating PDOS of oxygen atoms in cubic phase of BaTiO3 using Abinit package. In cubic phase the 3 oxygen atoms in the primitive cell of BaTiO3 are identical and related by space group symmetry.

    Should I expect exactly the same PDOS diagrams for all three oxygen atoms?
    I ask this because the PDOS diagrams I got, while well defined in energy boundaries, differs in its intensity and relative trend within the energy boundary.

    Thank you.

    O_p.jpg
     
  2. jcsd
  3. Sep 13, 2015 #2
    Thanks for the post! This is an automated courtesy bump. Sorry you aren't generating responses at the moment. Do you have any further information, come to any new conclusions or is it possible to reword the post?
     
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