<div dir="ltr"><br><div id="gt-src-c" class="g-unit"><div id="gt-src-p"><div class="" id="gt-src-wrap"><div style="width: 100%;"><textarea class="goog-textarea" style="box-sizing: border-box; overflow-y: hidden; overflow-x: auto; padding-right: 20px; height: 140px; padding-bottom: 32px;" id="source" name="text" tabindex="0" dir="ltr" spellcheck="false" autocomplete="off" wrap="SOFT"></textarea></div></div></div></div><div style="display: inline-block;" id="gt-input-tool"><div id="itamenu"><span class="ita-kd-inputtools-div"></span></div></div><div id="gt-src-c" class="g-unit"><div id="gt-src-p"><span id="result_box" class="" lang="en"><span class="hps">Thank you  for your advice.I want to make</span> <span class="hps">doping</span> <span class="hps">a cell</span> <span class="hps">by removing</span> <span class="hps">one atom</span> <span class="hps">and replace it with</span> <span class="hps">the</span> <span class="hps">impurity</span> <span class="hps">atom</span> <span class="hps">and</span> <span class="hps">when I run</span> <span class="hps">the calculation</span> <span class="hps">it</span> <span class="hps">stops</span> <span class="hps">knowing that I have</span> <span class="hps">defined</span> <span class="hps">the atom</span> <span class="hps">impurity</span> <span class="hps"> the base and</span> <span class="hps">pseudopotentiel.ma</span> <span class="hps">question is</span> <span class="hps">what I need to</span> <span class="hps">add commands</span> <span class="hps">that allows</span> <span class="hps">consideration</span> <span class="hps">doping</span> <span class="hps">or the</span> <span class="hps">cp2k</span> <span class="hps">is not dedicated</span> <span class="hps">to this kind of</span> <span class="hps">calculation</span></span>.<br> thank you<br></div></div>Le lundi 29 juin 2015 11:33:05 UTC+2, celio angel a écrit :<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><span lang="en"><span>Dear</span> <span>all users</span> <span>cp2k</span><span>.</span> <span>I want to add</span> <span>impurity atoms</span> <span>in the cell</span> <span>but the calcul</span> <span>stops</span> <span>and displays a</span> <span>erreur.my</span> <span>question is</span> <span>that</span>: <span>this option</span> <span>is valid in the</span> <span>cp2k</span> <span>if yes, how</span> <span>we can</span> <span>declare this</span> <span>atom.and thank you.<br></span></span></div></blockquote></div>