missaouijamil at yahoo.co.uk
Mon Feb 24 15:21:12 CET 2014
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?
Faculty of Sciences of Tunis
University of Manar
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