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
