<div dir="ltr"><div>Dear Adib</div><div><br></div><div><br></div><div>please try to learn the following example about atomic oxygen and not bad to apply it to other atoms and compare the result with your</div><div>general chemistry comprehension. </div>
<div><br></div><div><br></div><div><br></div><div>&control</div><div>    calculation='scf',</div><div>    restart_mode='restart',</div><div>    prefix='O',</div><div>    pseudo_dir = '../../pseudo/',</div>
<div>    outdir='../tmp/',</div><div>     /</div><div> &system    </div><div>    ibrav= 0, celldm(1)=2.75899995, nat= 1, ntyp= 1,</div><div>    ecutwfc = 40, ecutrho = 400, nspin=2, starting_magnetization=1,</div>
<div>    occupations='smearing', smearing='marzari-vanderbilt', degauss=0.001, </div><div> /</div><div> &electrons</div><div>    conv_thr = 1.0d-8,</div><div>    mixing_beta=0.3,</div><div>    electron_maxstep=200</div>
<div> /</div><div>CELL_PARAMETERS  </div><div><span class="">10.00000000</span><span class="" style="white-space:pre">    </span>0.00000000<span class="" style="white-space:pre">        </span>0.00000000</div><div><span class="">0.000000000</span><span class="" style="white-space:pre">  </span><span class="">10.0000000</span><span class="" style="white-space:pre">    </span>0.00000000</div>
<div>0.00000000<span class="" style="white-space:pre">  </span>0.00000000<span class="" style="white-space:pre">        </span>10.0000000</div><div>ATOMIC_SPECIES</div><div>O  15.9994  O.pbe-rrkjus.UPF</div><div>ATOMIC_POSITIONS {alat}</div>
<div>O        0.000000000   0.000000000   0.000000000 </div><div>K_POINTS {gamma}</div><div><br></div><div><br></div><div class="gmail_extra"><br clear="all"><div><br>                                                                            Best Wishes, m<br>
<br>                                                                        <br> <br><br><br>----------------------------------------<br>Masoud Nahali<br>SUT<br><a href="mailto:masoud.nahali@gmail.com" target="_blank">masoud.nahali@gmail.com</a> <br>
<a href="http://alum.sharif.edu/~m_nahali" target="_blank">alum.sharif.edu/~m_nahali</a> <div><br><br></div></div>
<br><br><div class="gmail_quote">On Tue, Jul 15, 2014 at 2:31 AM, Samin, Adib J. <span dir="ltr"><<a href="mailto:samin.2@buckeyemail.osu.edu" target="_blank">samin.2@buckeyemail.osu.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">





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<p>Dear Quantum Espresso users,<br>
</p>
<p><br>
</p>
<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>
</p>
<p>Any clarifications on this issue would be greatly appreciated.<br>
</p>
<p><br>
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<p>Thanks,<br>
</p>
<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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