Thank you dear Gabriele :)<br><br><div class="gmail_quote">On Thu, Jul 7, 2011 at 5:32 PM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br><blockquote style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;" class="gmail_quote">
<div style="word-wrap: break-word;">Have you looked into the documentation?<div><br></div><div>See, e.g.</div><div><br></div><div><a href="http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id2469938" target="_blank">http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id2469938</a></div>
<div><br></div><div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br><div><div>Il giorno 06/lug/2011, alle ore 15.10, Mehrnoosh Hazrati ha scritto:</div><br><blockquote type="cite"><div><div></div><div class="h5">
<div>Dear QE users,</div><div> </div><div>I want to calculate the formation energy of my system and need the chemical potential of Nitrogen. I used Example 11, but i don't know how to choose OCCUPATIONS.</div><div> </div>
<div>any suggest will be appreciated.<br></div><div>My INPUT :</div><div> </div><div> &control<br> calculation='scf',<br> pseudo_dir = './',<br> outdir='./',<br> prefix='n',<br>
/<br> &system<br> ibrav =1,<br> celldm(1) =20.0,<br> nat =1,<br> ntyp =1,</div><div> nbnd =5,<br> nosym=.true.,<br> ecutwfc=15.0,<br> occupations='./',<br> /<br> &electrons<br> conv_thr=1.0d-7<br>
mixing_beta = 0.5,<br> /<br>ATOMIC_SPECIES<br>N 14.006 N.pw91-van_ak.UPF<br>ATOMIC_POSITIONS {angstrom}<br>N 0.00 0.00 0.00<br>K_POINTS AUTOMATIC<br>1 1 1 0 0 0<br>OCCUPATIONS<br> ????<br clear="all">
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<div><span style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic;"><br>§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font color="#7e7e7e"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div>
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