<div dir="ltr"><div><div><div>Dear all,<br></div>I am trying to calculate the Fermi level shift of a combined system (graphene sheet adsorbed on metals), so I set <a name="1482650c8ba20348_148264961702d18d_idm1296"></a>verbosity='high' in the input file and subtracted the last two numbers (red and blue ones) according to the nonzero occupation numbers at the special kpoint (corresponding to capital k of pristine graphene). I wonder if I am on the right way.<span><br>
Any suggestion will be appreciated</span>.<br><br>k = 0.3333 0.0000 0.0000 ( 27620 PWs) bands (ev):<br><br> -19.3735 -18.7397 -18.7306 -16.8838 -16.8794 -14.3557 -14.3525 -13.2579<br> -13.2482 -12.6293 -11.4997 -11.4955 -10.0191 -10.0120 -9.6217 -8.3955<br>
-7.7643 -7.7604 -7.3341 -6.6206 -6.6138 -4.6188 -4.6153 <span style="background-color:rgb(255,255,255)"> <span style="color:rgb(255,0,0)">-1.9336</span></span><br> <span style="color:rgb(0,0,255)"><span style="background-color:rgb(255,255,255)"> -1.9291</span></span> 0.5848 0.5899 2.9809 2.9861<br>
<br> occupation numbers <br> 0.0222 0.0222 0.0222 0.0222 0.0222 0.0222 0.0222 0.0222<br>
0.0222 0.0222 0.0222 0.0222 0.0222 0.0222 0.0222 0.0222<br> 0.0222 0.0222 0.0222 0.0222 0.0222 0.0222 0.0222 <span style="color:rgb(255,0,0)"> <span style="background-color:rgb(255,255,255)">0.0142</span></span><br>
<span style="color:rgb(0,0,255)">0.0080</span> 0.0000 0.0000 0.0000 0.0000<br><br></div>M. M<br>
</div>Shahid Chamran University of Ahvaz<br></div>