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Negative density of states

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  • Luzundefined Offline
    Luzundefined Offline
    Luz
    wrote last edited by
    #1

    Hi, I did a properties calculation and I'm getting negative values for the density of states. Does anyone have any idea why this is happening?
    Thank you in advance
    DensityStates.outp

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    • aerbaundefined Offline
      aerbaundefined Offline
      aerba Developer
      wrote last edited by
      #2

      Hi,

      From what I see you get very few negative values. Typically, it is an artifact of the interpolation method. Sampling the DOSS at more energy points and/or changing the number of Legendre polynomials used in the DOSS expansion solves the problem.

      Alessandro Erba
      Professor of Physical Chemistry
      Department of Chemistry, University of Torino
      [email protected]

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      • Luzundefined Offline
        Luzundefined Offline
        Luz
        wrote last edited by
        #3

        Thanks a lot! I will take your advice.

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