<div dir="ltr"><div>Since I had lots of problems before I am sending you very useful comments on Raman calculations:</div><div><br></div><div>IF you are calculating a system that has metal atoms when you setup <span style="font-size:13px;font-family:arial,sans-serif"> epsil=.true. in your input file, you can receive this error:</span><br>
</div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span><span style="font-family:arial,sans-serif;font-size:13px">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span><span style="font-family:arial,sans-serif;font-size:13px">%%%%%%%%%%%%%%%%%%</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px"> from phq_readin : error # 1</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px"> no elec. field with metals</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span><span style="font-family:arial,sans-serif;font-size:13px">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span><span style="font-family:arial,sans-serif;font-size:13px">%%%%%%%%%%%%%%%%%%</span><br style="font-family:arial,sans-serif;font-size:13px">
<br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">If it happened to you, just follow the professor Paolo Giannozzi suggestions (I am pasting his e-mail below, when he replied in 2012):</span></div>
<div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px">#############################################################</span></div><div>
<span style="font-family:arial,sans-serif;font-size:13px">it is not sufficient: the code cannot calculate the dielectric</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">tensor for what appears to be a metal (even if it isn't).</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">A simple solution might be to perform a calculation with</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">fixed occupancies read from input, starting from the</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">self-consistent charge density, before the phonon</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">calculation</span><br style="font-family:arial,sans-serif;font-size:13px">
<br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">P.</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">---</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">Paolo Giannozzi, Dept of Chemistry&Physics&Environment,</span><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px">###############################################################</span></div>
<div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px">I hope you won't have the same problems I had 2 years ago.</span></div><div>
<span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><font face="arial, sans-serif">Best regards and good Raman spectrum calculations,</font></div><div><font face="arial, sans-serif"><br></font></div>
<div><font face="arial, sans-serif">Filipe</font></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div>
On Fri, Aug 22, 2014 at 10:19 AM, xirainbow <span dir="ltr"><<a href="mailto:nkxirainbow@gmail.com" target="_blank">nkxirainbow@gmail.com</a>></span> wrote:<br>
</div><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="">> - which kind of pseudopotential should i use? ultrasoft or norm conserving?;<br>
</div> Only norm conserving.<br>
<div class=""><br>
> •relaxed the structure (pw.x);<br>
> •scf of the structure with the new positions (pw.x);<br>
> • ph.x with <lraman> turn on;<br>
> • used dynmat.x for obtaining the frequencies mode.<br>
</div> yes.<br>
<div class="HOEnZb"><div class="h5"><br>
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Filipe Camargo Dalmatti Alves Lima<br>PhD Student<br>University of São Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil.<br>Phones: (11) 3091-6881 (USP)<br> (11) 97408-2755 (Vivo)<br>
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