<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt">Thanks Hadi for your prompt response.<br>Below is the output for average.x<br><br>Reading data from file Al100.pot<br> 0.000000000 -0.840140798 -0.431041347<br> 0.023968750 -0.840051205 -0.432248428<br> 0.047937500 -0.839361999 -0.433401144<br> 0.071906250 -0.838074463 -0.434502097<br> 0.095875000 -0.836190846 -0.435553860<br> 0.119843750 -0.833714386 -0.436558975<br> 0.143812500 -0.830649335 -0.437519938<br> 0.167781250 -0.827000989
-0.438439191<br> 0.191750000 -0.822775699 -0.439319110<br> 0.215718750 -0.817980889 -0.440161997<br> 0.239687500 -0.812625068 -0.440970072<br> 0.263656250 -0.806717825 -0.441745465<br> 0.287625000 -0.800269831 -0.442490207<br> 0.311593750 -0.793292820 -0.443206230<br> 0.335562500 -0.785799569 -0.443895355<br> 0.359531250 -0.777803862 -0.444559295<br> ............................................................................<br> ...............................................................................<br>
.............................................................................<br><br><div><span>Obviously different from the output of example. I can't explain why?</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><span>Please help clarify the difference. <br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><span><br></span></div><div style="display: block;" class="yahoo_quoted"> <br> <br> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div dir="ltr"> <font size="2"
face="Arial"> On Tuesday, December 10, 2013 12:47 PM, Hadi Arefi <hadi.arefi@tyndall.ie> wrote:<br> </font> </div> <div class="y_msg_container"><div id="yiv7733401165"><style>#yiv7733401165 #yiv7733401165 --
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<div class="yiv7733401165MsoNormal"><b><span style="font-size:10.0pt;" lang="EN-US">From:</span></b><span style="font-size:10.0pt;" lang="EN-US"> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org]
<b>On Behalf Of </b>Omamuyovwi Akemu<br clear="none">
<b>Sent:</b> 10 December 2013 00:11<br clear="none">
<b>To:</b> pw_forum@pwscf.org<br clear="none">
<b>Subject:</b> [Pw_forum] Obtaining the Workfunction of Al100</span></div>
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<div class="yiv7733401165MsoNormal" style="margin-bottom:12.0pt;background:white;"><span style="">Dear Quantum espresso users,<br clear="none">
<br clear="none">
I am learning to how to calculate the work function of certain metals using version 4.2.1 of the espresso code.<br clear="none">
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 clear="none">
Below is the input for average.x (just as in the example)<br clear="none">
1<br clear="none">
Al100.pot<br clear="none">
1.D0<br clear="none">
1440<br clear="none">
3<br clear="none">
3.835000000<br clear="none">
<br clear="none">
</span><span style="">></span><span style="">What does the number: 1440 and 3.835000000 represent in the input data
</span><span style=""></span></div>
<div class="yiv7733401165MsoNormal" style="margin-bottom:12.0pt;background:white;"><span style="font-size:11.0pt;">Look at the average.f90 header file in PP folder for input description</span></div>
<div class="yiv7733401165MsoNormal" style="margin-bottom:12.0pt;background:white;"><span style="font-size:11.0pt;"> </span></div>
<div class="yiv7733401165MsoNormal" style="margin-bottom:12.0pt;background:white;"><span style="">></span><span style="">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=""></span></div>
<div class="yiv7733401165MsoNormal" style="margin-bottom:12.0pt;background:white;"><span style="font-size:11.0pt;">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. </span></div><div class="yiv7733401165yqt0760203792" id="yiv7733401165yqtfd06727"></div><div class="yiv7733401165yqt0760203792" id="yiv7733401165yqtfd47900">
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Please I will really appreciate any comment that will help me get it right.<br clear="none">
<br clear="none">
Rita.<br clear="none">
University of Benin,<br clear="none">
Nigeria.</span></div>
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