<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">I understand the implementation of VdW functionals in the linear-response codes is presently under way. SB<div><br><div><div>On Jul 26, 2011, at 10:39 PM, Guntram Schmidt wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>:(<br><br>So there is no chance to get the free energy of molecular crystals <br>calculated, as there is always some phonon-code needed for the <br>vibrational contribution?<br><br>Or are there any detour ideas?<br><br>Thanks,<br>Guntram<br><br><br>Am 26.07.2011 21:57, schrieb Emine Kucukbenli:<br><blockquote type="cite">Guntram,<br></blockquote><blockquote type="cite">Phonons with vdW-DF is not implemented yet.<br></blockquote><blockquote type="cite">emine kucukbenli, phd student, sissa, italy<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Quoting Guntram Schmidt <<a href="mailto:guntram.schmidt@chemie.uni-halle.de">guntram.schmidt@chemie.uni-halle.de</a>>:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><blockquote type="cite">Dear All,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">I'm trying to adopt the working SiH4-example for phonon calculations<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">(<a href="http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_advph.html">http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_advph.html</a>)<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">to my molecular crystal.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">phcg.x crashes with<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">ERROR: 0031-250 task 0: Segmentation fault<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">using differing compiled versions of QE (with and without<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">essl/lapack-combinations)...<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">The input file is:<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">-----------------------------------<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Normal modes for SiH4<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">&inputph<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">tr2_ph=1.0d-14,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">prefix='i2t0480.xyz.42.168',<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">outdir='/gpfs/home/aasfu/tmp/i2t0480.xyz.42.168/',<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">amass(1)=30.973762,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">amass(2)=15.9994,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">amass(3)=14.00679,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">amass(4)=12.011,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">amass(5)=1.00794,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">epsil=.true.,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">trans=.true.,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">asr=.true.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">fildyn='i2t0480.xyz.scf.42.rpb-nc.UPF.dyn'<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">/<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">0.0 0.0 0.0<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">-------------------------------------<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">having done a successful scf-calculation on the referenced system (what<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">are the files needed as input by phcg.x?).<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">The output file finished abruptly after:<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">-------------------------------------<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Stick Mesh<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">----------<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">nst = 3369, nstw = 846, nsts = 3369<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">n.st n.stw n.sts n.g n.gw n.gs<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">min 6737 1691 6737 495721 61939 495721<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">max 6737 1691 6737 495721 61939 495721<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">6737 1691 6737 495721 61939 495721<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Check: negative/imaginary core charge= -0.000007 0.000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">---------------------------------------------------------------------------------<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Carrying out vdW-DF run using the following parameters:<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Nqs = 20 Nr_points = 1024 r_max = 100.000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">q_mesh = 0.00001000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">0.04494208<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">0.09755937<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">0.15916263<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">0.23128650<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">0.31572767<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">0.41458969<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">0.53033537<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">0.66584808<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">0.82450364<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">1.01025438<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">1.22772762<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">1.48234092<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">1.78043706<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">2.12944203<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">2.53805004<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">3.01644009<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">3.57652955<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">4.23227104<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">5.00000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Gradients computed in Reciprocal space<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">---------------------------------------------------------------------------------<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Any ideas what's wrong?<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">I gave the calculation 12GB of memory for 196 atoms - this should be<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">enough, shoudn't it be?<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Thanks,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Guntram<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">_______________________________________________<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Pw_forum mailing list<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">----------------------------------------------------------------<br></blockquote><blockquote type="cite">SISSA Webmail <a href="https://webmail.sissa.it/">https://webmail.sissa.it/</a><br></blockquote><blockquote type="cite">Powered by Horde <a 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<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me/">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</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: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><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; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</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; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div></div><div><font class="Apple-style-span" color="#0023E9" size="3"><br></font></div></span><br class="Apple-interchange-newline">
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