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

[Guido Fratesi]

Hi,

from your output:

      lattice parameter (alat)  =       8.3812  a.u.

      crystal axes: (cart. coord. in units of alat)
                a(1) = (   1.000000   0.000000   0.000000 )
                a(2) = (   0.000000   0.577350   0.000000 )
                a(3) = (   0.000000   0.000000  12.462388 )

      Dense  grid:   172941 G-vectors     FFT dimensions: (  36, 24, 450)

So for example in "z" you have 450 points that start from 0 with 
increments every ( 8.3812 * 12.462388 / 450 ) bohr.

z(ir=1)=0

z(r=450)=8.3812 * 12.462388 / 450 * (450-1) bohr

z(r=451)=8.3812 * 12.462388 bohr


So you just need to translate the coordinates of the points delimiting 
your boxes to those the indexes "ir".

Best,

Guido

-- 
Guido Fratesi

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