<div dir="ltr">greaaaaaat bosss<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Mar 19, 2015 at 5:10 PM, Ludwig, Stephan <span dir="ltr"><<a href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de" target="_blank">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<u></u>

  
  
  

<div>
<p style="padding:0;margin:0"><span><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Hello,<br></span></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">I read that the tetrahedron method is not implemented for projwfc-calculations.<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">What does this mean?<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">I have done scf calculation with gaussian smearing and afterwards nscf calculations with tedrahedra ( wanted to calculate DOS).<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Now I whant to obtain the PDOS. When I do not specify any occupation and smearing and degauss in the projwfc-file I do not receive any error messages.<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">I suppose the program chooses some default values (gaussian smearing etc. Which defaults are chosen?).<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">My question: Is it a good idea to use a nscf-calculation with tetrahedra-method to calculate PDOS or shall I repeat the nscf with gaussian smearing?<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Thanks and regards,<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Stephan<br></span></p>
</div>
<br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br></div>