<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&#39;t know how to choose OCCUPATIONS.</div><div> </div>
<div>any suggest will be appreciated.<br></div><div>My INPUT :</div><div> </div><div> &amp;control<br>    calculation=&#39;scf&#39;,<br>    pseudo_dir = &#39;./&#39;,<br>    outdir=&#39;./&#39;,<br>    prefix=&#39;n&#39;,<br>
 /<br> &amp;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=&#39;./&#39;,<br> /<br> &amp;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">
<br>-- <br></div><div style="text-align: center;"><em><font face="comic sans ms,sans-serif"><span></span><font color="#993399" face="comic sans ms,sans-serif"><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;">
</blockquote></font></font></em></div><div style="text-align: center;"><em><font face="comic sans ms,sans-serif"><font color="#003333" face="comic sans ms,sans-serif">&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;</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">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;"><font color="#993399"></font></div><br><br>-- <br><div style="text-align: center;"><em><font face="comic sans ms,sans-serif"><span></span><font color="#993399" face="comic sans ms,sans-serif">
<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;"></blockquote></font></font></em></div>
<div style="text-align: center;"><em><font face="comic sans ms,sans-serif"><font color="#003333" face="comic sans ms,sans-serif">&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;</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">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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<div style="text-align: center;"><font color="#003333" face="Comic Sans MS"><em>&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;&quot;</em></font><font color="#993399"> </font></div>

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