<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1539979163016_18198"><span id="yui_3_16_0_ym19_1_1539979163016_18224">Dear Prof. L. Marks</span></div><div id="yui_3_16_0_ym19_1_1539979163016_18228"><span id="yui_3_16_0_ym19_1_1539979163016_18224"><br></span></div><div id="yui_3_16_0_ym19_1_1539979163016_18254"><span id="yui_3_16_0_ym19_1_1539979163016_18224">Thank you very much for quick response.<br></span></div><div id="yui_3_16_0_ym19_1_1539979163016_18256"><span id="yui_3_16_0_ym19_1_1539979163016_18224"><br></span></div><div id="yui_3_16_0_ym19_1_1539979163016_18347"><span id="yui_3_16_0_ym19_1_1539979163016_18224">This is a (semiconductor) oxide. Can you please let me know the correct way I have to follow to create this structure with vaccuum,? any code, etc.?<br></span></div><div id="yui_3_16_0_ym19_1_1539979163016_18508"><span id="yui_3_16_0_ym19_1_1539979163016_18224"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1539979163016_18625"><span id="yui_3_16_0_ym19_1_1539979163016_18224">My target is calculating the "work function".<br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1539979163016_18688"><span id="yui_3_16_0_ym19_1_1539979163016_18224"><br></span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1539979163016_18224">Thank you in advance</span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1539979163016_18224"><br></span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1539979163016_18224">Daya<br></span></div><div id="yui_3_16_0_ym19_1_1539979163016_18225"><span><br></span></div><div id="yui_3_16_0_ym19_1_1539979163016_18182"><span></span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: times new roman, new york, times, serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Friday, October 19, 2018 2:25 PM, Laurence Marks <L-marks@northwestern.edu> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv4045425326"><div dir="ltr"><div class="yiv4045425326gmail_default" style="font-family:verdana, sans-serif;color:#000000;">Is this a metal, single element compound or an oxide (insulator)? If it is a compound probably none of the methods is right. Otherwise all are equally right or wrong. (30 bohr seems to be anomalously large.)</div></div><br><div class="yiv4045425326gmail_quote"><div dir="ltr">On Fri, Oct 19, 2018 at 3:22 PM shaymlal dayananda <<a rel="nofollow" ymailto="mailto:kcsdayananda@yahoo.com" target="_blank" href="mailto:kcsdayananda@yahoo.com">kcsdayananda@yahoo.com</a>> wrote:<br></div><blockquote class="yiv4045425326gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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<div id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_5483">Dear developers and users</div>
<div id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_5506"><br>
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<div id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_5507"><br>
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<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7163">I need to generate a supercell for a CYZ structure for workfunction calculation with WIEN2k 18.2.</div>
<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7164">However "supercell" program in Wien2k does not support this group. Hence I found two other methods to create the supercell.</div>
<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7165"><br>
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<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7174">one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom) with orthorhombic structure.Thus I thought to create a supercell of the size 1x3x1 and then to add 30 bohr vacuum to the y-axis
direction. <br>
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<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7308"><br>
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<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7390">In the second method, by using METADISE code, I can create a surface along 010 and then the supercell based on that and add the vacuum.</div>
<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7391"><br>
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<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7392">I felt that VESTA method is easy to do. But I am bit hesitated if I am has a wrong structure with VESTA (missing symmetry or anything).</div>
<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7400"><br>
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<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7459">Can someone please let me know, if you know, which is the correct way? or what is wrong with VESTA method?
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<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7454"><br>
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<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7455">I am waiting for your answer to continue my calculation</div>
<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7456"><br>
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<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7457">Thank you for your valuable comments</div>
<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7458"><br>
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<div dir="ltr" id="yiv4045425326m_-2746978532239756336yui_3_16_0_ym19_1_1539979163016_7461">Daya<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="yiv4045425326gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px;">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px;">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px;">Albert Szent-Gyorgi</span><br><a rel="nofollow" target="_blank" href="http://www.numis.northwestern.edu/">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px;">Corrosion in 4D: </span><a rel="nofollow" target="_blank" href="http://muri4d.numis.northwestern.edu/" style="font-size:12.8px;">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px;">Partner of the CFW 100% program for gender equity, </span><a rel="nofollow" target="_blank" href="http://www.cfw.org/100-percent" style="font-size:12.8px;">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div></div>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br><br><br></div> </div> </div> </div></div></body></html>