<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="yiv3310211421"><div><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt;"><br clear="none">Dear all,<br clear="none"><br clear="none">I am new to Quantum Espresso-4.2.1, for the purpose of research on surface energy. I am working on Molybdenum. I read through Vincenzo Fiorentini 1 and M. Methfessel paper on "Extracting convergent surface energies from slab calculations". I am not sure of how the offset was obtained in the slab energy calculation.<br clear="none"><br clear="none">"a constant offset of –36800 Ry/atom was subtracted for convenience" <br clear="none"><br clear="none"><br clear="none">I have calculated for Slab energies using Quantum Espresso-4.2.1. The next step is obtaining the
Off Set value. This is then subtracted from the Slab Energies, which when used along with the Bulk Energies enables obtaining the Surface Energy. <br clear="none"> <br>Thank you for your anticipated response.<br><br id="yiv3310211421yui_3_13_0_rc_1_8_1381688287142_69" clear="none"><div id="yiv3310211421yui_3_13_0_rc_1_8_1381688287142_8"><span id="yiv3310211421yui_3_13_0_rc_1_8_1381688287142_42"><br clear="none"></span></div><div class="yiv3310211421yqt7703588675" id="yiv3310211421yqt00438"><div class="yiv3310211421yahoo_quoted" id="yiv3310211421yui_3_13_0_rc_1_8_1381688287142_10" style="display: block;"> <br clear="none"> <br clear="none"> <div class="yiv3310211421yui_3_13_0_rc_1_1_1381688287142_3810" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt;"> <div class="yiv3310211421yui_3_13_0_rc_1_1_1381688287142_3811" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida
Grande, sans-serif;font-size:12pt;"> <div dir="ltr"> <font face="Arial" size="2"> On , Omamuyovwi Akemu <omamuyovwiakemu@yahoo.com> wrote:<br clear="none"> </font> </div> <div class="yiv3310211421y_msg_container"><div id="yiv3310211421"><div><div class="yiv3310211421yui_3_13_0_rc_1_1_1381688287142_3813" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt;"> confirm 74ae0fa90323e23ca996c4b50efa17a589c2bbc9<div><span></span></div><div class="yiv3310211421yqt2806234668" id="yiv3310211421yqt58427"><div class="yiv3310211421yahoo_quoted" style="display:block;"> <br clear="none"> <br clear="none"> <div class="yiv3310211421yui_3_13_0_rc_1_1_1381688287142_3815" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt;"> <div class="yiv3310211421yui_3_13_0_rc_1_1_1381688287142_3816" style="font-family:HelveticaNeue,
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