[Pw_forum] LDOS

[Guido Fratesi]

On 02/24/2014 03:21 PM, MISSAOUI Jamil wrote:

> I want to calculate the local density of states (LDOS) projected on a
> vacancy which is choosen to be located at the center of my supercell. My
> question

Maybe adding to the system at the vacancy site a ghost atom (I'm pretty 
sure you can edit the UPF file and set to zero the charge and the 
potential) could work better: then you just do the usual PDOS calculation.

> is how we can define the volume surrounding the vacancy (example a
> sphere of raduis = xA°) containing the points of the FFT grid included
> with irmin and irmax?

A sphere? The LDOS is only implemented for "boxes" with edges parallel 
to crystal axes. You can easily modify the function thetabox(ir)=1 
inside the volume of integration and 0 outside, see PP/src/projwfc.f90

Quick and dirt: approximate your sphere by a cube.

Guido

-- 
Guido Fratesi