[QE-users] How to define boxes for LDOS calculation?

[Guido Fratesi]

Dear Imame,

the box is defined as a parallelepiped with the edges aligned to cell axes.

It includes some points in the Fourier grid, from irmin to irmax in each 
direction, see: 
https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#idm102

You can check your pw.x output for looking the values used in the 
calculations for nr1, nr2, nr3. For example:

      Dense  grid:     2733 G-vectors     FFT dimensions: (  20, 20,  20)

You could set irmin=1 irmax=10 to take the first half of the cell (that 
goes from 1 to 20 in each direction).

Best,

Guido


-- 
Guido Fratesi

Dipartimento di Fisica ``Aldo Pontremoli''
Universita` degli Studi di Milano, Italy