[Pw_forum] Calculating projected density of states

[dev sharma]

Dear Saptrishi,

 Have u done nscf ??

for PDOS you have to do the three things

first do scf
second do nscf  (with nbnd  option )
third run the projwfc.x

and for the plottings of files like

*pdos_atm#1(Zn)_wfc#2(s)*

u can use gnuplot etc.

for the analysis u can read the forum and i am pasting one of the
explanation for you

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/ <http://people.sissa.it/%7Epaulatto/>

===================================




for more help. please provide your input file. In that case , people may be
able to help you more

take care,
Dev,
Univeristy of Delhi .

On Wed, Oct 14, 2009 at 10:06 PM, Shaptrishi Sharma <sh.shapt at gmail.com>wrote:

> Hi QE Users,
>
> I want to calculate the projected density of states for my system in
> quantum espresso. I have already calculate band structure . However honestly
> speaking I ahve not understood the concept of projectd density of states.
> Can anyone please give me some links and ideas about PDOS. Also how to
> calculate PDOS  from band structure. I tried by running projwfc.x still I
> did not get my result.
>
> Thanks
>
> SS
>
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