<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:12pt"><div id="yiv6431801741"><div><div class="" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; font-size: 12pt;"><div id="yiv6431801741"><div id="yiv6431801741yui_3_13_0_ym1_1_1393252183397_21287"><div id="yiv6431801741yui_3_13_0_ym1_1_1393252183397_21286" class="" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; font-size: 12pt;"><div id="yiv6431801741"><div id="yiv6431801741yui_3_13_0_ym1_1_1393252183397_19554"><div id="yiv6431801741yui_3_13_0_ym1_1_1393252183397_19553" class="" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: HelveticaNeue,Helvetica
Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; font-size: 12pt;"><div id="yiv6431801741"><div id="yiv6431801741yui_3_13_0_ym1_1_1393252183397_17282"><div id="yiv6431801741yui_3_13_0_ym1_1_1393252183397_17281" class="" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; font-size: 12pt;">Dear Paolo and Guido;<br><div id="yiv6431801741"><div id="yiv6431801741yui_3_13_0_ym1_1_1393252183397_7459"><div id="yiv6431801741yui_3_13_0_ym1_1_1393252183397_7458" class="" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; font-size: 12pt;"><div id="yiv6431801741"><div id="yiv6431801741yui_3_13_0_ym1_1_1393252183397_6065"><div id="yiv6431801741yui_3_13_0_ym1_1_1393252183397_6064" class="" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family:
HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; font-size: 12pt;"> 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.<br>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 <br>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?<br>Here, the input quantities are irmin and irmax which range from 1 to nr1, nr2 or nr3. How we can manipulate them?<br><span style="font-family: 'Comic Sans MS'; color: rgb(153, 0, 255);"><span style="color: rgb(0, 0, 0);">Best Regard.<br>Jamil.<br></span></span>__________________________________<br clear="none"><div>Jamil MISSAOUI,<br>PhD Student,<br></div><div><br clear="none"></div><div><span id="yiv7132405836result_box" class="" lang="en"><span class="">Faculty of Sciences of</span> <span class="">Tunis</span></span></div>
<div>University of Manar<br></div><div>Tunis, Tunisie.</div><br><div id="yiv6431801741"><div><div class="" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; font-size: 12pt;"><div id="yiv6431801741yui_3_13_0_ym1_1_1393252183397_3037"></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></body></html>