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Projected DOS on atoms

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    aimipa
    wrote on 29 May 2025, 12:40 last edited by
    #1

    Hello,

    I performed a dos calculation, projected on two atom groups. each group contains 20 atoms.
    However i am wondering, is there a way to identify from the .dat file or the .out, which projection corresponds to each group?

    Thank you in advance

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      aerba Developer
      wrote on 30 May 2025, 09:51 last edited by
      #2

      Hi,

      The first data series corresponds to the first set and the second to the second.
      If you need more insight on the specifics of your calculation, please share your files.

      Hope this helps,

      Alessandro Erba
      Professor of Physical Chemistry
      Department of Chemistry, University of Torino
      alessandro.erba@unito.it

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      30 May 2025, 09:51

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