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
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