<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="yiv5934071136"><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;">Dear Guido;<br clear="none">Firstly, i<span class="" id="yiv5934071136result_box" lang="en"><span class="" id="yiv5934071136yui_3_13_0_ym1_6_1393412816824_39"> have</span> <span class="" id="yiv5934071136yui_3_13_0_ym1_6_1393412816824_35">to say</span> <span class="" id="yiv5934071136yui_3_13_0_ym1_6_1393412816824_31">thank you very much for your helps.<br clear="none">But it still somewhat </span></span><span class="" id="yiv5934071136result_box" lang="en"><span class="" id="yiv5934071136yui_3_13_0_ym1_6_1393412816824_45">mysterious for me.<br clear="none">I want to know, in defining the
pseudopotential of the ghost atom, is it better to generate a new one or just change something in any UPF file to get the desired pseudopotential. In the second case how we can edit it to cancel the value of charge and potential? (i.e. </span></span>which files of this ones we will edit)<br clear="none"><br clear="none"><ul id="yiv5934071136yui_3_13_0_ym1_6_1393412816824_53"><li id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_14445">PP_INFO</li><li id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_14443">PP_HEADER</li><li id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_14447">PP_MESH</li><li id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_14590">PP_NLCC<br clear="none"></li><li id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_14592">PP_LOCAL</li><li id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_14594">PP_NONLOCAL</li><li id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_14601">PP_PSWFC (optional)</li><li
id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_15175">PP_RHOATOM (optional).</li></ul><div id="yiv5934071136yui_3_13_0_ym1_6_1393412816824_17"><span id="yiv5934071136yui_3_13_0_ym1_6_1393412816824_77">Regards.</span></div><div class="" id="yiv5934071136yui_3_13_0_ym1_6_1393412816824_17" style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; background-color: transparent; font-style: normal;"><span id="yiv5934071136yui_3_13_0_ym1_6_1393412816824_77">Jamil</span></div><div class="" id="yiv5934071136yui_3_13_0_ym1_6_1393412816824_17" style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; background-color: transparent; font-style: normal;">__________________________________<br clear="none"><div>Jamil MISSAOUI,<br>PhD. Student,<br></div><div><br clear="none"></div><div><span id="yiv5431080249result_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></div><div id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_13050"><br id="yiv5934071136yui_3_13_0_ym1_6_1393412816824_19" clear="none"></div> <div class="" id="yiv5934071136yqt41138"><div class="" id="yiv5934071136yui_3_13_0_ym1_6_1393412816824_22" style="font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; font-size: 12pt;"> <div class="" id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_13097" style="font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; font-size: 12pt;"> <div dir="ltr" id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_13096"> <hr id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_13236" size="1"> <font id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_13101" face="Arial" size="2"> <b id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_13100"><span id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_13099" style="font-weight:
bold;">From:</span></b> Guido Fratesi <fratesi@mater.unimib.it><br clear="none"> <b><span style="font-weight: bold;">To:</span></b> MISSAOUI Jamil <missaouijamil@yahoo.co.uk>; PWSCF Forum <pw_forum@pwscf.org> <br clear="none"> <b><span style="font-weight: bold;">Sent:</span></b> Tuesday, 25 February 2014, 12:34<br clear="none"> <b id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_14318"><span id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_14317" style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] LDOS<br clear="none"> </font> </div> <div class="" id="yiv5934071136yui_3_13_0_ym1_1_1393412816824_14308"><br clear="none">On 02/24/2014 03:21 PM, MISSAOUI Jamil wrote:<br clear="none"><br clear="none">> I want to calculate the local density of states (LDOS) projected on a<br clear="none">> vacancy which is choosen to be located at the center of my supercell. My<br clear="none">> question<br clear="none"><br
clear="none">Maybe adding to the system at the vacancy site
a ghost atom (I'm pretty <br clear="none">sure you can edit the UPF file and set to zero the charge and the <br clear="none">potential) could work better: then you just do the usual PDOS calculation.<br clear="none"><br clear="none">> is how we can define the volume surrounding the vacancy (example a<br clear="none">> sphere of raduis = xA°) containing the points of the FFT grid included<br clear="none">> with irmin and irmax?<br clear="none"><br clear="none">A sphere? The LDOS is only implemented for "boxes" with edges parallel <br clear="none">to crystal axes. You can easily modify the function thetabox(ir)=1 <br clear="none">inside the volume of integration and 0 outside, see PP/src/projwfc.f90<br clear="none"><br clear="none">Quick and dirt: approximate your sphere by a cube.<div class="" id="yiv5934071136yqtfd83747"><br clear="none"><br clear="none">Guido</div><br clear="none"><br clear="none">-- <br clear="none">Guido Fratesi<div
class="" id="yiv5934071136yqtfd29285"><br clear="none"><br clear="none"></div><br clear="none"><br clear="none"></div> </div> </div></div> </div></div></div></div></body></html>