[Pw_forum] l,lm decomposed density of state

[Ngoc Linh Nguyen]

Gianluca Giovannetti wrote:
> what are the labels wfc#1(s),wfc#2(p),wfc#3(d),wfc#4(s),wfc#5(p) 
> standing for?
The labels stand for the order of the valence orbitals that is associate 
with definitions in Pseudo Potential file for each atom.
 
> are the d states in fese.pdos_atm#1(Fe1)_wfc#3(d)?
>
yes, they are
> inside the latter file i found:
>
> # 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)
> -20.000  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  
> 0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  
> 0.000E+00
> -19.999  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  
> 0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  
> 0.000E+00
> -19.998  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  
> 0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  
> 0.000E+00
> -19.997  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  
> 0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  
> 0.000E+00
> [...]
>
> Are the colums distribued this way
>
> energy   total up       total down   z2 up          z2 dn          xz 
> up          xz down     yz up          yz down     x2-y2  up     x2-y2 
> down  xy up         xy dn               ?
>
You can see the format of PDOS output files in:
http://www.quantum-espresso.org/input-syntax/INPUT_PROJWFC.html#id689269

Good luck.

Linh

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