PDOS.OUT Explanation

 

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  Sean - 2013-06-20

  Ok, easy question: the data provided by partial density of states calculations, in the form of PDOS_Sss_Aaaa.OUT, are apparently given for each (l,m) separated by a blank line. Does this mean that the blocks, separated by blank lines, have the order
  l=0, m=0 (1s)
  l=0, m=0 (2s)
  l=1, m=-1 (2p)
  l=1, m=0 (2p)
  l=1, m=1 (2p)
  ...
  ...
  ...
  l=2, m=-2 (3d)
  l=2, m=-1 (3d)
  l=2, m=0 (3d)
  l=2, m=1 (3d)
  l=2, m=2 (3d)
  ...
  etc?

   

  
  Last edit: Sean 2013-06-20

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  Markus - 2013-06-21

  No, you always get 16 blocks with s, p, d, f characters. The ordering is:

  l = 0, m = 0
  l = 1, m = -1
  l = 1, m= 0
  l = 1, m = +1
  l = 2, m = -2
  l = 2, m = -1
  l = 2, m = 0
  l = 2, m = +1
  l = 2, m = +2
  l = 3, m = ...

  For a spin-polarized calculation you'll get another 16 blocks for the second spin with the same ordering.

  If you do not need the m-resolution, use dosmsum=.true.

  Markus

   

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    Sean - 2013-06-21

    Thanks Markus.

     

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    Chaitanya Varma - 2016-04-13

    Sir,
    I am trying to find out band gap of ZnO, my interest is on obtaining reported 3.3eV value for band gap. while do so i was struck at
    How to know 2s, 2p electron of Oxygen (from its pdos file)
    and
    3s 4d electrons of Zinc (from its pdos file)

    please give me guidance in analysing the pdos

    from the above i can understand about 3d but has doubt regarding 3s and 2s electrons

    (0,0), l=0, m=0 (1s) l=0, m=0 (2s)

    (1,-1), l=1, m=-1 (2p)

    (1,0), l=1, m=0 (2p)

    (1,1), l=1, m=1 (2p)

    (2,-2), l=2, m=-2 (3d)

    (2,-1), l=2, m=-1 (3d)

    (2,0),l=2, m=0 (3d)

    (2,1), l=2, m=1 (3d)

    (2,2), l=2, m=2 (3d)

    so i dont know how to identify 3s and 2s here
    thank you
    regards
    varma

     

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  Chaitanya Varma - 2016-04-14

  sorry,
  i want to know about identifying 4s and 3d electrons for Zn
  and 2s -2p electronic states of Oxygen from PDOS.OUT file (ZnO)

   

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Lars Nordström - 2016-04-14

If you read this post, you will find that Markus has answered your question.
PDOS does not care about the main quantum number but gives the valence states projected onto angular momenta inside the muffin tin spheres.
Have you even tried to plot the s and d for Zn resp s and p for O?
/Lars

 

 

 

https://sourceforge.net/p/elk/discussion/897820/thread/5905ceb4/?limit=25