[QE-users] Calculating charge using a PDOS file

[Nia Pollard]

Hello Quantum Espresso Users and Developers,

I have completed a PDOS calculation and I want to know what the best way is to determine the overall charge of an orbital using the LDOS/PDOS file. I’ve tried adding up to the Fermi energy however, when I do this, the numbers do not make sense. Also, what does the unit E represent in the PDOS file? I’ve attached a portion of one of the files below.

Thanks for your help!

Nia Pollard

George Mason University

PhD Student | Chemistry & Biochemistry Department

npollard at gmu.edu<mailto:npollard at gmu.edu>


# E (eV)   ldos(E)   pdos(E)

  67.209  0.175E-07  0.175E-07

  67.219  0.192E-07  0.192E-07

  67.229  0.210E-07  0.210E-07

  67.239  0.229E-07  0.229E-07

  67.249  0.250E-07  0.250E-07

  67.259  0.273E-07  0.273E-07

  67.269  0.298E-07  0.298E-07

  67.279  0.325E-07  0.325E-07

  67.289  0.354E-07  0.354E-07

  67.299  0.386E-07  0.386E-07

  67.309  0.420E-07  0.420E-07

  67.319  0.458E-07  0.458E-07

  67.329  0.498E-07  0.498E-07

  67.339  0.542E-07  0.542E-07

  67.349  0.590E-07  0.590E-07

  67.359  0.641E-07  0.641E-07

  67.369  0.696E-07  0.696E-07

  67.379  0.756E-07  0.756E-07

  67.389  0.821E-07  0.821E-07

  67.399  0.891E-07  0.891E-07

  67.409  0.967E-07  0.967E-07

  67.419  0.105E-06  0.105E-06





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