<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_1455105628599_2364" dir="ltr">Dear QE Users,</div>
<div id="yui_3_16_0_1_1455105628599_2370" dir="ltr"><br id="yui_3_16_0_1_1455105642158_2854"> I read the article on how to choose smearing parameter involving a
superimposed plot of various K-Points of Force against Smearing- <a id="yui_3_16_0_1_1455105642158_2848" href="http://theossrv1.epfl.ch/Main/ElectronicTemperature">THEOS Main/Electronic Temperature</a></div><div style="width:450px; font-family: 'Georgia', 'Times', 'Times New Roman', 'serif';margin-top:5px; margin-bottom: 5px; background-color: #ffffff;" id="enhancrCard_0" class="link-enhancr-attachment link-enhancr-element richcompose-card" contenteditable="false"><table id="yui_3_16_0_1_1455105642158_2907" class="link-enhancr-element" style="width:450px; height:170px; position: relative; display: block;" border="0" cellpadding="0" cellspacing="0"><tbody id="yui_3_16_0_1_1455105642158_2906"><tr class="link-enhancr-element"><td class="link-enhancr-element" colspan="8" style="height: 1px; background-color: #e5e5e5; font-size: 1px; border-collapse: collapse;"><div class="link-enhancr-element" style="height: 1px; background-color: #e5e5e5; font-size: 1px; line-height:0px;"> </div></td></tr><tr id="yui_3_16_0_1_1455105642158_2905" class="link-enhancr-element"><td rowspan="5" class="link-enhancr-element" style="width: 1px; 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background-color: #ffffff; font-size: 20pt;"> </div></td><td class="link-enhancr-element" rowspan="5" style="width: 1px; background-color: #e5e5e5; font-size: 1pt; border-collapse: collapse;" width="1"><div class="link-enhancr-element" style="width: 1px; background-color: #e5e5e5; font-size: 1pt;"> </div></td></tr><tr id="yui_3_16_0_1_1455105642158_2909"><td id="yui_3_16_0_1_1455105642158_2908" class="link-enhancr-element" colspan="2" style="width: 100%; vertical-align: middle; font-family: 'Georgia', 'Times', 'Times New Roman', 'serif';"><div id="yui_3_16_0_1_1455105642158_2912" class="link-enhancr-text-part link-enhancr-element" style="line-height:16.5px; background-color: #ffffff; height: 135px; width: 245px;"><div id="yui_3_16_0_1_1455105642158_2911" class="link-enhancr-element" style="word-wrap: break-word; word-break: break-all;"><span class="link-enhancr-element icon icon-shrink link-enhancr-toggle"></span><span class="link-enhancr-element icon icon-close link-enhancr-delete"></span><a href="http://theossrv1.epfl.ch/Main/ElectronicTemperature" class="link-enhancr-card-urlWrapper link-enhancr-element" style="text-decoration: none !important;text-decoration:none; color: #000000 !important; line-height: 100%; font-size: 18px; display: block;"><span class="link-enhancr-element link-enhancr-card-title" style="margin: 0; font-weight: normal;margin-bottom: 3px; font-size: 18px; line-height: 21px; max-height: 43px; color: #000000; overflow: hidden !important; display: inline-block;">THEOS Main/Electronic Temperature</span></a><div id="yui_3_16_0_1_1455105642158_2910" style="font-size: 13px; line-height: 20px; color: #999999; max-height: 81px; font-family: 'Georgia', 'Times', 'Times New Roman', 'serif';overflow: hidden;" class="link-enhancr-card-description link-enhancr-element">I often get asked questions about electronic temperature and smearing, and so I decided to put here a few notes - detailed background reading can also be found in m...</div></div></div></td></tr><tr id="yui_3_16_0_1_1455105642158_2915"><td id="yui_3_16_0_1_1455105642158_2914" colspan="2" class="link-enhancr-element" style="height: 4px; background-color: #ffffff; font-size: 0pt; 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background-color: #ffffff; font-size: 0pt; border-collapse: collapse;"><div id="yui_3_16_0_1_1455105642158_2922" class="link-enhancr-element" style="height: 9px; background-color: #ffffff; font-size: 9pt;"></div></td></tr><tr class="link-enhancr-element"><td class="link-enhancr-element" colspan="8" style="height: 1px; background-color: #e5e5e5; font-size: 1px; border-collapse: collapse;"><div class="link-enhancr-element" style="height: 1px; background-color: #e5e5e5; font-size: 1px; line-height:0px"> </div></td></tr></tbody></table></div><div id="yui_3_16_0_1_1455105642158_2804" dir="ltr"><br></div>Please how can one deduce the error on the forces that can be tolerated in a material since choosing a smearing involves error in the forces within tolerance?<br><div id="yui_3_16_0_1_1455105628599_2374" dir="ltr">
I have also been following papers on surface energy and realise that
most papers used broadening of 0.02 for full-potential and
pseudopotential approach. Pls can one use the same approach for
calculations involves surface or it applies only to ensemble DFT only?<br>
<br>
I kindly request that give me the connection (or an article as above) in
choosing nr3 with respect to K-point and ecutrho. I have
read comments from the pw-forum but still having issues with the
subject.</div>
<div id="yui_3_16_0_1_1455105628599_2375" dir="ltr">Thank you for the anticipated comments.<br><br></div><div id="yui_3_16_0_1_1455105642158_3471">
Jolayemi Omamuyovwi Rita( Mrs)</div><div id="yui_3_16_0_1_1455105642158_3523">Research Student,<br></div>
University of Benin,<br><div id="yui_3_16_0_1_1455105642158_2730" dir="ltr">
Nigeria.</div></div></body></html>