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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org]
<b>On Behalf Of </b>Omamuyovwi Akemu<br>
<b>Sent:</b> 10 December 2013 00:11<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> [Pw_forum] Obtaining the Workfunction of Al100<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt;background:white"><span style="font-family:"Helvetica","sans-serif";color:black">Dear Quantum espresso users,<br>
<br>
I am learning to how to calculate the work function of certain metals using version 4.2.1 of the espresso code.<br>
Using the workfct example, I did post-processing using pp.x and then average.x for Al100 but had a different output for the average calculation compared to the result obtained from the result file of the example.<br>
Below is the input for average.x (just as in the example)<br>
1<br>
Al100.pot<br>
1.D0<br>
1440<br>
3<br>
3.835000000<br>
<br>
</span><span style="font-family:"Helvetica","sans-serif";color:#1F497D">></span><span style="font-family:"Helvetica","sans-serif";color:black">What does the number: 1440 and 3.835000000 represent in the input data
</span><span style="font-family:"Helvetica","sans-serif";color:#1F497D"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-bottom:12.0pt;background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Look at the average.f90 header file in PP folder for input description<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-bottom:12.0pt;background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-bottom:12.0pt;background:white"><span style="font-family:"Helvetica","sans-serif";color:#1F497D">></span><span style="font-family:"Helvetica","sans-serif";color:black">and where did I miss getting the same result compared
to the result obtained in workfct example on 4.2.1 version of the QE code?</span><span style="font-family:"Helvetica","sans-serif";color:#1F497D"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-bottom:12.0pt;background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">That is just an example and set up to be fast but not totally converged! However if you use the same input as
example, you should get the same result. <o:p></o:p></span></p>
<p class="MsoNormal" style="margin-bottom:12.0pt;background:white"><span style="font-family:"Helvetica","sans-serif";color:black"><br>
<br>
Please I will really appreciate any comment that will help me get it right.<br>
<br>
Rita.<br>
University of Benin,<br>
Nigeria.<o:p></o:p></span></p>
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