[Pw_forum] LDOS CALCULATION

[Guido Fratesi]

Dear Jamil,

nr1, nr2, and nr3 are the FFT dimensions as can be seen in output of the 
pw.x run. Look for something of the kind:
"Dense  grid:     5979 G-vectors     FFT dimensions: (  25,  25,  25)"
They can be specified in the input of pw.x run, see Doc/INPUT_PW, 
variables nr1, nr2, nr3.

HTH,
Guido

PS
The local DOS (r,E) is nothing but the DOS weighted by the wavefunction 
amplitude.

On 02/22/2014 03:57 PM, MISSAOUI Jamil wrote:
> Dear PW users,
> I'm trying to calculate the local density state in a given volume, but i
> have a problem in defining  boxes for the local DOS(E) (the input
> 'irmin' and 'irmax'). My question is: Where i can find the  the values
> of nr1, nr2 and nr3 of my system which are related to the values of the
> inputs irmin and irmax?
> I'm looking also, about having papers in this field of research(LDOS) if
> it is possible.
> Best Regard.
> Jamil.
> __________________________________
> Jamil MISSAOUI,
> PhD Student,
>
> Faculty of Sciences of Tunis
> University of Manar
> Tunis, Tunisie.
>

-- 
Guido Fratesi