<div dir="ltr"><div><div><div><div>Dear all,<br></div>I am trying to calculate the Fermi level shift and opening gap of a combined system (graphene sheet adsorbed on metals). To calculate opening gap, I set <a name="14826561daa1cb70_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).<br>To calculate Fermi level shift, I subtract the middle of opening gap from Fermi energy.<br>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><br></div>sorry, I forgot add some terms at first<br><br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sat, Aug 30, 2014 at 2:24 PM, Mohamad Moadeli <span dir="ltr"><<a href="mailto:mohammad.moaddeli@gmail.com" target="_blank">mohammad.moaddeli@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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="14826561daa1cb70_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>
</blockquote></div><br></div>