<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><br><br>Ali Kazempour<br>
Physics department, Isfahan University of Technology<br>
84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375<br><br>--- On <b>Fri, 8/7/09, ali kazempour <i><kazempoor2000@yahoo.com></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: ali kazempour <kazempoor2000@yahoo.com><br>Subject: nelec<br>To: "pw" <pw_forum@pwscf.org><br>Date: Friday, August 7, 2009, 3:48 AM<br><br><div id="yiv1239464831"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit; -x-system-font: none;" valign="top"><br>Dear users<br>I want to know( for example number of valence electrons for isolated Zn is 12 ) If I put nelec=11 ,which orbital become free or if put nelec=13 which orbital is going to be full?<br>If we change the number of electron from
neutral state, does it means that we are doing charged atom calculation and we need to do some correction like makov -payne or not?<br>thanks a lot <br>Ali Kazempour<br>
Physics department, Isfahan University of Technology<br>
84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375</td></tr></tbody></table><br>
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