<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">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">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 class="Apple-interchange-newline"><blockquote type="cite"><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 style="text-align: center;"><em><font face="comic sans ms,sans-serif"><font color="#993399" face="comic sans ms,sans-serif"><font color="#330099">***</font> <font color="#6633ff">Mehrnoosh Kh. Hazrati</font> <font color="#330099">***</font></font></font></em></div>
<div style="text-align: center;"><em><font face="comic sans ms,sans-serif"><font color="#993399" face="comic sans ms,sans-serif"><font color="#330099">***</font> <font color="#6633ff">Master Student of Computational Physical Chemistry,KNTU,Tehran</font> <font color="#330099">***</font></font></font></em></div>
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<div style="text-align: center;"><em><font face="comic sans ms,sans-serif"><font color="#993399" face="comic sans ms,sans-serif"><font color="#330099">***</font> <font color="#6633ff">Mehrnoosh Kh. Hazrati</font> <font color="#330099">***</font></font></font></em></div>
<div style="text-align: center;"><em><font face="comic sans ms,sans-serif"><font color="#993399" face="comic sans ms,sans-serif"><font color="#330099">***</font> <font color="#6633ff">Master Student of Computational Physical Chemistry,KNTU,Tehran</font> <font color="#330099">***</font></font></font></em></div>
<div style="text-align: center;"><font color="#993399" face="comic sans ms,sans-serif"> <font color="#330099">***</font> <font color="#6633ff">Phone : +989123436300</font> <font color="#330099">***</font></font></div>
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