[Pw_forum] How to analyze the result of pdos

[Lorenzo Paulatto]

On Gio, Settembre 4, 2008 05:31, wangqj1 wrote:
>
>   Dear all
>        After I used projwfc.x ,I got the pdos of every atom ,but I don't
>  know the signification of the following characters of
>  pdos_atm#1(Zn)_wfc#1(d) and pdos_atm#1(Zn)_wfc#2(s).

> pdos_atm#1(Zn)_wfc#1(d)
projected dos of atom number 1 (Zinc) wavefunction number 1 (d-orbital)

> pdos_atm#1(Zn)_wfc#2(s)
projected dos of atom number 1 (Zinc) wavefunction number 2 (s-orbital)

Each file contains 3 + (2l+1) columns, where l is the angular momentum of
its specific wavefunction. The first column is the energy. The second and
third are the total spin up and spin down dos; where "total" means its
summed over all values of m; than you find the projected dos for each
value of m, up and down, one at a time.

e.g. for a p orbital you have p_x, p_y and p_z orbitals:

# E(eV) ldosup(E)      ldosdw(E)          pdosup(E)  pdosdw(E)  pdosup(E)...
energy  [sum_xyz p up] [sum_xyz p down]  [p_z up]    [p_z down] [p_x up]...

I hope I was clear, regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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