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<p>Thank you for your response.<br>
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<p><font size="3" color="#0000ff">Adib Samin</font></p>
<p>Graduate Fellow</p>
<p><font>The Ohio State University </font></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of Arles V. Gil Rebaza <arvifis@gmail.com><br>
<b>Sent:</b> Monday, July 14, 2014 6:28 PM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] single atom calculations</font>
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Dear Adib</p>
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Is it possible to use Quantum Espresso to calculate the properties of a single atom from a certain element?<br>
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yes</p>
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It is my understanding that periodic boundary conditions need to be imposed. <br>
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Would it be possible to create a sufficiently large unit cell containing a single atom of the desired element?<br>
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Yes, you must to use an enough big cubic cell, and may be you should read the tag "assume_isolated" in the QE manual.</p>
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Best</p>
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PhD. Arles V. Gil Rebaza</p>
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IFLP - Argentina</p>
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<div class="gmail_quote">2014-07-14 19:01 GMT-03:00 Samin, Adib J. <span dir="ltr">
<<a href="mailto:samin.2@buckeyemail.osu.edu" target="_blank">samin.2@buckeyemail.osu.edu</a>></span>:<br>
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<p>Dear Quantum Espresso users,<br>
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<p>Is it possible to use Quantum Espresso to calculate the properties of a single atom from a certain element?<br>
</p>
<p>It is my understanding that periodic boundary conditions need to be imposed. <br>
</p>
<p>Would it be possible to create a sufficiently large unit cell containing a single atom of the desired element?<br>
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<p>Any clarifications on this issue would be greatly appreciated.<br>
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<p>Thanks,<br>
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<p>Adib Samin<br>
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<p><font size="3" color="#0000ff">Adib Samin</font></p>
<p>Graduate Fellow<br>
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<p>The Department of Aerospace and Mechanical Engineering<br>
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<p><font>The Ohio State University </font></p>
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