<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_ym19_1_1473855096290_2794">Dear QE users,</div><div id="yui_3_16_0_ym19_1_1473855096290_2793"><br></div><div id="yui_3_16_0_ym19_1_1473855096290_2797">Pls I want to study the Work Function of Mo(100) surface covered with ZrO2. It is observed experimentally that the Work Function of Mo(100) surface is about 4.3eV. However, it is reduced to about 2.1eV when covered with Zirconium oxide.<br id="yui_3_16_0_ym19_1_1473855096290_2633"></div><br id="yui_3_16_0_ym19_1_1473855096290_2634">I have calculated for Workfct of Mo(100) and will like to take the work further. I need help with guidance on how to go about this task: how to choose the right values for Celldm(1) and Celldm(3), maybe include some new flags (which I not sure of) for the new input file that ie Mo(100) covered with ZrO2.<br id="yui_3_16_0_ym19_1_1473855096290_2635"><br id="yui_3_16_0_ym19_1_1473855096290_2636"><div id="yui_3_16_0_ym19_1_1473855096290_2862">I have searched the archive and could not get the solution to this task. <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1473855096290_2867"><a id="yui_3_16_0_ym19_1_1473855096290_2866" href="http://www.mail-archive.com/pw_forum@pwscf.org/msg25667.html,">http://www.mail-archive.com/pw_forum@pwscf.org/msg25667.html,</a> is the closest to my new task. </div>Pls any comment will be greatly appreciated. <br id="yui_3_16_0_ym19_1_1473855096290_2638">Thank you.<br id="yui_3_16_0_ym19_1_1473855096290_2639"><br id="yui_3_16_0_ym19_1_1473855096290_2640"><br id="yui_3_16_0_ym19_1_1473855096290_2641">Jolayemi O. Rita<br id="yui_3_16_0_ym19_1_1473855096290_2642">Research Student, <br id="yui_3_16_0_ym19_1_1473855096290_2643">University of Benin,<br id="yui_3_16_0_ym19_1_1473855096290_2644">Nigeria.<br id="yui_3_16_0_ym19_1_1473855096290_2645"><br></div></body></html>