[Pw_forum] LDOS CALCULATION
fratesi at mater.unimib.it
Mon Feb 24 09:33:00 CET 2014
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.
The local DOS (r,E) is nothing but the DOS weighted by the wavefunction
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 MISSAOUI,
> PhD Student,
> Faculty of Sciences of Tunis
> University of Manar
> Tunis, Tunisie.
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