<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Andrea, Eyvaz: I know nothing about the way the Eliashberg function is calculated in Quantum ESPRESSO, but symmetry issues have (should have) little (if anything) to do with k-point grids, cutoff, and the like. What I mean is that if symmetrization is well implemented (and well understood by those who use the code) an inadequate cutoff and/or k-point grid may well give inaccurate results, but these results should be the same (to _very_ high accuracy) whether calculated by restricting the BZ sampling to the irreducible wedge (and properly symmetrizing the result), or by the extending the sum to the full BZ. Sorry for not being more helpful than this - Stefano<DIV><BR><DIV><DIV>On May 29, 2006, at 7:40 AM, Andrea Marini wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">On Mon, 29 May 2006, Eyvaz Isaev wrote:</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV> <BLOCKQUOTE type="cite"><BLOCKQUOTE type="cite"><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">the results do<SPAN class="Apple-converted-space"> </SPAN>not change if I increase the</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">cutoff to 32 Ry and</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">use a 6 6 6 MP grid.</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV> </BLOCKQUOTE><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Actually 25 Ry should be enough. I think there is not</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">too much difference between 4x4x4 and 6x6x6 k-grid (8,</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">and 16 k-points including gamma-point). How about</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">12x12x12 or 16x16x16?</DIV> </BLOCKQUOTE><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">No better results. These are the .elph files using a 12 12 12 grid.</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>0.25000000 <SPAN class="Apple-converted-space"> </SPAN>0.75000000<SPAN class="Apple-converted-space"> </SPAN>-0.25000000<SPAN class="Apple-converted-space"> </SPAN>10 <SPAN class="Apple-converted-space"> </SPAN>3</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>0.271070E-05<SPAN class="Apple-converted-space"> </SPAN>0.427079E-05<SPAN class="Apple-converted-space"> </SPAN>0.734232E-05</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>Gaussian Broadening: <SPAN class="Apple-converted-space"> </SPAN>0.100 Ry, ngauss= <SPAN class="Apple-converted-space"> </SPAN>1</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>DOS =<SPAN class="Apple-converted-space"> </SPAN>2.626188 states/spin/Ry/Unit Cell at Ef=<SPAN class="Apple-converted-space"> </SPAN>8.283160 eV</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>lambda( 1)=<SPAN class="Apple-converted-space"> </SPAN>0.1696 <SPAN class="Apple-converted-space"> </SPAN>gamma= <SPAN class="Apple-converted-space"> </SPAN>12.48 GHz</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>lambda( 2)=<SPAN class="Apple-converted-space"> </SPAN>0.1114 <SPAN class="Apple-converted-space"> </SPAN>gamma= <SPAN class="Apple-converted-space"> </SPAN>12.91 GHz</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>lambda( 3)=<SPAN class="Apple-converted-space"> </SPAN>0.1656 <SPAN class="Apple-converted-space"> </SPAN>gamma= <SPAN class="Apple-converted-space"> </SPAN>33.01 GHz</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>0.25000000<SPAN class="Apple-converted-space"> </SPAN>-0.25000000 <SPAN class="Apple-converted-space"> </SPAN>0.75000000<SPAN class="Apple-converted-space"> </SPAN>10 <SPAN class="Apple-converted-space"> </SPAN>3</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>0.271070E-05<SPAN class="Apple-converted-space"> </SPAN>0.427086E-05<SPAN class="Apple-converted-space"> </SPAN>0.734185E-05</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>Gaussian Broadening: <SPAN class="Apple-converted-space"> </SPAN>0.100 Ry, ngauss= <SPAN class="Apple-converted-space"> </SPAN>1</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>DOS =<SPAN class="Apple-converted-space"> </SPAN>2.626188 states/spin/Ry/Unit Cell at Ef=<SPAN class="Apple-converted-space"> </SPAN>8.283160 eV</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>lambda( 1)=<SPAN class="Apple-converted-space"> </SPAN>0.0859 <SPAN class="Apple-converted-space"> </SPAN>gamma=<SPAN class="Apple-converted-space"> </SPAN>6.32 GHz</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>lambda( 2)=<SPAN class="Apple-converted-space"> </SPAN>0.2025 <SPAN class="Apple-converted-space"> </SPAN>gamma= <SPAN class="Apple-converted-space"> </SPAN>23.47 GHz</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>lambda( 3)=<SPAN class="Apple-converted-space"> </SPAN>0.1435 <SPAN class="Apple-converted-space"> </SPAN>gamma= <SPAN class="Apple-converted-space"> </SPAN>28.60 GHz</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Thanks for your help</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Andrea</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">--------------------------------------------------------------------------</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>Andrea MARINI</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>Physics Department, University of Rome "Tor Vergata" (Italy)</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>- phone: +39-0672594894 - fax: +39-062023507 -</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">-- andrea.marini@roma2.infn.it - <A href="http://www.fisica.uniroma2.it/~marini/">http://www.fisica.uniroma2.it/~marini/</A> --</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">_______________________________________________</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Pw_forum mailing list</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; 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margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">&</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; ; font-size: 12px; "><BR style="; font-size: 12px; "></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">Why? See:</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><A href="http://www.gnu.org/philosophy/no-word-attachments.html"><FONT class="Apple-style-span" color="#0023E9" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;; color: rgb(0, 35, 233); -khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; ">http://www.gnu.org/philosophy/no-word-attachments.html</SPAN></SPAN></SPAN></FONT></A></DIV><DIV><BR class="khtml-block-placeholder"></DIV><BR class="Apple-interchange-newline"></SPAN></SPAN></SPAN> </DIV><BR></DIV></BODY></HTML>