Dear Paolo? and Guido; ?Thank you very much for the replies, I have checked the archives and I can't understand the method of defining boxes for the LDOS, also the explanation given in the input of pw.x run is not enough for me. 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 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? Here, the input quantities are irmin and irmax which range from 1 to nr1, nr2 or nr3. How we can manipulate them? Best Regard. Jamil. __________________________________
Jamil MISSAOUI, PhD Student, Faculty of Sciences of Tunis University of Manar Tunis, Tunisie. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140224/1b54d8bd/attachment.html
