<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Hello,<div><br></div><div>1. Use VESTA to cut a cluster out of the crystalline structure of the bulk Al. Use Google to find some tutorials on how to use VESTA for that purpose.</div><div>2. Use QE tutorials to make the input file for your particular case.</div><div>It should be easy, but you have to do your homework.</div><div><br></div><div>Best,</div><div>Pascal<br><div apple-content-edited="true">
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<br><div><div>Le 10 juil. 2017 à 15:32, Shishir Timilsena <<a href="mailto:expressgucci@gmail.com">expressgucci@gmail.com</a>> a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr">i am new to quantum espresso.. </div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jul 10, 2017 at 6:56 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">1) please provide name and affiliation, when posting messages<div><br></div><div>2) generally speaking, it is difficult that people might provide just the input file(s) you need, much more likely instead to</div><div>get help about more specific issues</div><div><br></div><div>3) in the case someone has worked on the same system you are planning to deal with, the question should be more precise.</div><div>Even going to the old literature on metal clusters (literature that you can easily find and read), e.g. <a href="https://journals.aps.org/prl/pdf/10.1103/PhysRevLett.67.224" target="_blank">https://journals.aps.org/prl/<wbr>pdf/10.1103/PhysRevLett.67.224</a><wbr> ,</div><div>for a given number of atoms, metal clusters</div><div>might (and usually do) have isomers. So the input relative to which isomer of which Al_n cluster you are interested in?</div><div><br></div><div>Maybe the right route is to identify the system, look at the possible issues arising in a typical DFT calculation with that system</div><div>(there should be and extensive literature on the subject), try to perform simple calculations (e.g. with small number of atoms, I would</div><div>try Al4 of the above mentioned paper), and then move to more complex calculations. You need to build a supercell. Are you familiar with supercell</div><div>calculations? If not, try to use google to find Quantum-ESPRESSO related tutorials.</div><div><br></div><div>Giovanni</div><div><br></div><div><br><div><blockquote type="cite"><span class=""><div>On 10 Jul 2017, at 14:55, Shishir Timilsena <<a href="mailto:expressgucci@gmail.com" target="_blank">expressgucci@gmail.com</a>> wrote:</div><br class="m_4558022432150759626Apple-interchange-newline"></span><div><span class=""><div dir="ltr">can anyone send me the input file for aluminum cluster ???<br></div></span>
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<div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; word-wrap: break-word;">-- <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: <a href="tel:+39%20081%20676910" value="+39081676910" target="_blank">+39 081 676910</a><br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/<wbr>rid/A-1951-2009</a><br>Web page: <a href="http://people.fisica.unina.it/~cantele" target="_blank">http://people.fisica.unina.it/<wbr>~cantele</a><br></div>
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