[CP2K:5406] file of density

[Ari Paavo Seitsonen]

Dear Celio Angel,

  As you see on the second line, the columns are:
1: Index of "molecular" orbital
2: Kohn-Sham eigenvalue in Hartree atomic units; like you say, one could
use these values to evaluate the total DOS
3: Occupation number: In molecular systems usually two or zero if spin
polarisation is not employed, one or zero with spin, and something in
between close to the Fermi energy if calculating metallic systems with
broadening of the occupation numbers
4: PDOS, or more precisely the coefficient for s-type wave functions on
this particular orbital
5: As above, but for p
6: As above, but for d
...


  If needed, one can also ask for splitting between the different m
components. So, with these results one can broaden the discrete values and
plot either the total or projected DOS'es.

    Greetings from Zurich,

       apsi


2014-06-14 12:39 GMT+02:00 celio angel <adil.e... at gmail.com>:

>  Dear all users CP2K. I want to calculate the density of my system which
> contains two element and I have two file with the extension. PDOS. but I do
> not know what are colones that i draw . in the  a second place how I can
> access the total density of the system and here's a file .pdos of 1
> element.
>    thank you
>    # Projected DOS for atomic kind Al at iteration step i = 10, E(Fermi)
> =     0.2275847181 a.u.
> #     MO Eigenvalue [a.u.]      Occupation
> s                 p                 d                 f
>        1         -0.532108        2.000000        0.41345815
> 0.00032583        0.00048271        0.08842621
>        2         -0.526803        2.000000        0.29142656
> 0.10227464        0.03695879        0.09922355
>        3         -0.525964        2.000000        0.29084636
> 0.10233511        0.03660112        0.09930256
>        4         -0.514541        2.000000        0.08411988
> 0.13658584        0.22763235        0.21128770
>
>
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-- 
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  Ari Paavo Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Institut für Chemie der Universität Zürich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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