<div dir="ltr">Really thanks for your suggestion Giovanni,<div>I just have few more doubts that if i want to find the work function of Au-ZnO Slab. I have created Au(111) and ZnO(0001) Slab. So it has an interface of Zn-Au and a vacuum of 10 Angstrom. I took 6 layers of Au and 4 double layers of ZnO. Then how to proceed.</div><div>Means</div><div>1) Which two consecutive atomic planes I have to choose Au-Au, Au-Zn or the Zn-O planes. for the microscopic average calculation?</div><div><br></div><div>2) Also in-order to choose the inner part of the slab, so that part is inside the Au-Slab or the ZnO Slab?</div><div><br></div><div>regards</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Mar 18, 2015 at 5:02 PM, Giovanni Cantele <span dir="ltr"><<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word"><div>The average electrostatic potential you are calculating/plotting does show microscopic oscillations, revealing the atomic planes</div><div>(plot the 2d column of reference/Al100.avg.out as a function of the 1st one).</div><div><br></div><div>The calculation of the work function requires a “constant” energy level to compare the bulk and the slab calculation. For this purpose,</div><div>you run a macroscopic average of the x-y averaged electrostatic potential. The window you choose for the macroscopic average</div><div>is just the distance between two consecutive atomic planes (in a.u.).</div><div>Because the input positions are in alat units, you get</div><div><br></div><div>(2.8284271247461898 - 2.1213203435596428) * 5.4235090117 = 3.835</div><div><br></div><div>In this way, microscopic oscillations with period 3.835 are averaged and a constant level (in the inner region of the slab) is obtained.</div><div><br></div><div>Concerning 17.8087, in order to get this constant value, you can choose any position in the inner part of the slab where the</div><div>macroscopic average does not show significant variations.</div><div><br></div><div>Giovanni</div><div><br></div><br><div><blockquote type="cite"><div><div class="h5"><div>On 18 Mar 2015, at 10:49, Bipul Rakshit <<a href="mailto:bipulrr@gmail.com" target="_blank">bipulrr@gmail.com</a>> wrote:</div><br></div></div><div><div><div class="h5"><div dir="ltr"><div><div><div>In espresso, there is an example to find the workfunction of Al. In the run_example, the input for the the macroscopic average is the following<br>cat > <a href="http://al100.avg.in/" target="_blank">Al100.avg.in</a> <<EOF<br>1<br>Al100.pot<br>1.D0<br>1440<br>3<br><span style="color:rgb(255,0,0)">3.835000000</span><br>EOF<br><br></div>In this file the quantity "3.835" i saw in average.f90 as "awin ! the size of the window for macroscopic averages"<br><br></div>So my doubt is how we can choose this no. Can we get the information from another file prerun file, like Al100.pot, or something else.<br><br></div>Also in run_example there is another quantity vSlab<br><br>vSlab=`grep "17.8087" Al100.avg.out | cut -d \ -f 10`<br clear="all"><div><div><div><br></div><div>So how the value correspond to "17.8087" is assign as vSlab?<br><br></div><div>Kindly help me in this matter.<br><br></div><div>regards<br></div><div>-- <br><div><div dir="ltr"><div>Dr. Bipul Rakshit<br>Research Associate,<br>Institute of Physics (IOP),<br>Bhubaneswar- <span>751 005</span></div><div>Orissa <br></div><div>India</div></div></div>
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-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele</a><br>
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