Hi,<br>Could you increase your Kpoint mesh to a denser one instead of 5x5x5 and find out if the code still complains.<br>Best regards,<br><br><div class="gmail_quote">On Tue, Aug 10, 2010 at 9:31 AM, Hagai Eshet <span dir="ltr"><<a href="mailto:hagai.eshet@gmail.com">hagai.eshet@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div dir="ltr"><pre><i>Dear all,<br></i><i><br></i><i>I'm trying to calculate the electronic DOS for liquid sodium at high pressure. <br>
The scf calculation is going well, but the nscf stops with the following message:<br>
<br>    Message from routine efermit:<br>     internal error, cannot braket Ef<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from tweights : error #         1<br>     bad Fermi energy<br>


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</i><i><br></i><i>  </i><i><br></i><i>I search for this problem in the forum and found few suggestions.<br></i><i>So I tried to change nbnd, k-points grid, mixing_mode</i><i> <br>

and smearing but it doesn't work.<br><br>Does anyone have suggestion?<br><br></i><i>Best regards,<br>Hagai Eshet</i><i><br><br>P.S I attached my input files<br></i></pre></div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Phillip W. Otieno Nyawere,<br>International Center for Theoretical Physics, ICTP,<br>Strada Costriera, 11 - 34014,<br>Galileo Guest House,<br>Trieste, <br>Italy.<br>Tel +393382213805<br>
<a href="mailto:pnyawere@gmail.com" target="_blank">pnyawere@gmail.com</a>, <a href="mailto:potieno@kabarak.ac.ke" target="_blank">potieno@kabarak.ac.ke</a><br><br>The battle belongs to the Lord.<br><br><br>