<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1445566088377_8496" dir="ltr"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" class="" id="yui_3_16_0_1_1445566088377_8828">Dear </span><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8830" class="">Giuseppe,</span></div><div id="yui_3_16_0_1_1445566088377_8496" dir="ltr"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" class="" id="yui_3_16_0_1_1445566088377_8881">My system is an interface between an insulator and half-metal.</span></div><div id="yui_3_16_0_1_1445566088377_8496" dir="ltr"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" class=""><br></span></div><div id="yui_3_16_0_1_1445566088377_8496" dir="ltr"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" class="" id="yui_3_16_0_1_1445566088377_8917">-Jaret</span></div><div id="yui_3_16_0_1_1445566088377_8496" dir="ltr"><br></div><div id="yui_3_16_0_1_1445566088377_8496" dir="ltr"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" class="" id="yui_3_16_0_1_1445566088377_8910">AST, USA</span></div><div id="yui_3_16_0_1_1445566088377_8496" dir="ltr"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8535" class="">>Dear mahmoudASU</span><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8537" class=""><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8539" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8541" class="">>First of all sign always your posts to this Forum with name and affiliation, please.</span><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8543" class=""><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8545" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8547" class="">>There are many ways to calculate charge displacements (Deltarho plots, atomic charge calculations, ...), but their best usage depends on >the kind of </span><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8549" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8551" class="">>charge displacement occurring in your system (molecule-surface interaction, charge transfer affecting dopants or defects in a >semiconductor matrix, </span><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8553" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8555" class="">>...). Impossible to say more without knowing more...</span><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8557" class=""><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8559" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8561" class="">>HTH</span><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8563" class=""><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8565" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8567" class="">>Giuseppe </span><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8569" class=""><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8571" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8573" class="">>On Wednesday, October 21, 2015 11:42:37 PM Jaret Qi wrote:</span><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8575" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8577" class="">>> Hello QE users,Is there a way to calculate Charge accumulation and depletion in quantum espresso, if so then how?</span><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8579" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8581" class="">>> -mahmoudASU</span><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1445566088377_8583" class=""><br></div></div></body></html>