<div dir="ltr">Thanks for your reply Ari. I am looking for the fermi energy from the bottom of the conduction band. I think what you are referring to is the work function. Matt has specified the same thing in the next reply. The information, nonetheless, is useful. Thanks.<br><br>On Wednesday, 8 February 2017 23:15:19 UTC+1, Ari Paavo Seitsonen wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div><div><div>Dear A<span title="ashish dabral">shish Dabral,<br><br></span></div><span title="ashish dabral"> The only way _I_ know is to calculate a system with surface (well, two, slab model) and then align the Fermi energy via the potential in the middle of the slab - should be thick enough so that in the middle it is converged - and the potential in the middle of the vacuum. So the value of "Fermi energy" would be the work function. I guess that one would get the same value if one would then take the difference of the potential in the middle of the slab and potential in the vacuum, and then uses that after aliging the difference between the potential and the Fermi energy in a bulk system.<br><br></span></div><div><span title="ashish dabral"> With GGA one usually gets too small values of the work function if I remember correctly (self-interaction/asymptotics)<wbr>, by about 0.5-1 eV depending on the material.<br></span></div><div><span title="ashish dabral"><br></span></div><span title="ashish dabral"> Greetings,<br><br></span></div><span title="ashish dabral"> apsi<br></span></div><div><br><div class="gmail_quote">2017-02-08 17:17 GMT+01:00 ashish dabral <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="wK4CyCAsBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ashis...@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi, <div><br></div><div>I would like to know how to calculate the fermi energy of metals using cp2k. </div><div>For example, Cu has a fermi energy of around 7.0eV, which can also be </div><div>calculated using the general formula involving carrier concentration (<a href="https://en.wikipedia.org/wiki/Fermi_energy" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fen.wikipedia.org%2Fwiki%2FFermi_energy\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGF1b-Wht1h2pyW743ymD5tRw3JBw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fen.wikipedia.org%2Fwiki%2FFermi_energy\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGF1b-Wht1h2pyW743ymD5tRw3JBw';return true;">https://en.wikipedia.org/<wbr>wiki/Fermi_energy</a>, the</div><div>three dimensional case.) I would like to know how can I obtain this value (approximate) from the bulk metal unit cell. </div><div><br></div><div>Thanks</div></div><span><font color="#888888"> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="wK4CyCAsBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="wK4CyCAsBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.<br> </font></span></blockquote></div><br><br clear="all"><br>-- <br><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br> Ari Paavo Seitsonen / <a href="javascript:" target="_blank" gdf-obfuscated-mailto="wK4CyCAsBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">Ari.P...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.iki.fi%2F~apsi%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNG0aHwDkzSRT8XFNp-VAYw9AsYKJg';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.iki.fi%2F~apsi%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNG0aHwDkzSRT8XFNp-VAYw9AsYKJg';return true;">http://www.iki.fi/~apsi/</a><br> Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br></div></div></div></div></div></div> </div> </blockquote></div>