[Pw_forum] How to analyze the result of pdos

[Derek Stewart]

Just to follow up on Lorenzo's comments, you can find more information on 
the partial DOS order in the archives of the pwscf forum.  This is always 
good place to start with your questions.  In particular, see the following 
comment by Stefano de Gironcoli (see below). 

Best regards, 

Derek 


http://www.democritos.it/pipermail/pw_forum/2006-November/005393.html 


Stefano de Gironcoli degironc at sissa.it
Sat Nov 25 08:45:04 CET 2006 

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the sequence is: 

1 dz2    (m=0)
2 dzx    (real combination of m=+/-1 with cosine)
3 dzy    (real combination of m=+/-1 with sine)
4 dx2-y2 (real combination of m=+/-2 with cosine)
5 dxy    (real combination of m=+/-1 with sine) 

similarly for p orbitals 

1 pz     (m=0)
2 px     (real combination of m=+/-1 with cosine)
3 py     (real combination of m=+/-1 with sine) 

stefano 

On Sat, 25 Nov 2006, Clark Lee wrote: 

> The same question.
> Anyone else knows what's the sequence of the d-orbitals
> (dxy,dxz,dyz,dx2-y2,dz2) are assigned in results from projwfc.x 
>
 

wangqj1 writes: 

>  
>  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):
> # E (eV)  ldosup(E)  ldosdw(E) pdosup(E)  pdosdw(E)  pdosup(E)  pdosdw(E)  pdosup(E) pdosdw(E)  pdosup(E)  pdosdw(E)  pdosup(E)  pdosdw(E)  
>  
> pdos_atm#1(Zn)_wfc#2(ds):
> # E (eV)  ldosup(E)  ldosdw(E) pdosup(E)  pdosdw(E)   
> 
>       Besides,I want to draw the figure of pdos of every atom on the same figure .for Zn3p,Zn4s,and so on .So what data should I extract from the pdos_atm#1(Zn)_wfc#1(d)and pdos_atm#1(Zn)_wfc#2(ds),for there are so many information .
>      Any advice will be appreciated !
> sincerely
>  
> XiangTan University 
 

################################
Derek Stewart, Ph. D.
Scientific Computation Associate
http://www.people.cornell.edu/pages/das248/
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856