<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">I also want to take the opportunity to thank Tone for that bit of very useful information. It wasn’t available when I developed my modified DFT-D2 method for metals in 2013. I don’t even know how many QE compilations I have with different mm_dispersion.f90 files on our cluster as a result… :) <div class=""><br class=""></div><div class="">Cheers,<br class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">————————————————————————</div><div class="">Martin P. Andersson</div><div class="">Associate Professor</div><div class="">Nano-Science Center, Department of Chemistry</div><div class="">University of Copenhagen, Denmark</div><div class=""><br class=""></div><div class="">Tel: +45 3532 0280</div><div class="">Mobile: +46 733 893091</div><div class="">E-mail: <a href="mailto:ma@nano.ku.dk" class="">ma@nano.ku.dk</a></div><div class="">————————————————————————</div></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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<br class=""><div><blockquote type="cite" class=""><div class="">On 27 Apr 2017, at 20:42, Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" class="">giuseppe.mattioli@ism.cnr.it</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="">Dear Tone<br class="">Thank you for pointing out this!<br class="">When I messed up D2 years ago, hardcoding was the only way.<br class="">Best<br class="">Giuseppe<br class=""><br class="">Tone Kokalj <<a href="mailto:tone.kokalj@ijs.si" class="">tone.kokalj@ijs.si</a>> ha scritto:<br class=""><br class=""><blockquote type="cite" class="">On Thu, 2017-04-27 at 17:32 +0200, Giuseppe Mattioli wrote:<br class=""><blockquote type="cite" class="">Anyway, with D2 you can reconfigure the C6<br class="">coefficient of every species to exclude (maybe using dummy names for<br class="">involved atoms) <br class="">whatever atom you want. Look into mm_dispersion.f90, change the<br class="">values and recompile the code.<br class=""></blockquote><br class="">There is a much more elegant way to do this: you can change the<br class="">C6 coefficient of any atomic-type using the london_c6 variable in the<br class="">&SYSTEM namelist, i.e.:<br class=""><br class=""><a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm140629872257200" class="">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm140629872257200</a><br class=""><br class="">Best regards, Tone<br class="">--<br class="">J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia <br class="">(tel: +386-1-477-3523 // fax: +386-1-251-9385)<br class=""><br class="">_______________________________________________<br class="">Pw_forum mailing list<br class="">Pw_forum@pwscf.org<br class="">http://pwscf.org/mailman/listinfo/pw_forum<br class=""></blockquote><br class=""><br class="">-- <br class="">********************************************************<br class="">- Article premier - Les hommes naissent et demeurent<br class="">libres et égaux en droits. Les distinctions sociales<br class="">ne peuvent être fondées que sur l'utilité commune<br class="">- Article 2 - Le but de toute association politique<br class="">est la conservation des droits naturels et<br class="">imprescriptibles de l'homme. Ces droits sont la liberté,<br class="">la propriété, la sûreté et la résistance à l'oppression.<br class="">********************************************************<br class=""><br class=""> Giuseppe Mattioli<br class=""> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br class=""> v. Salaria Km 29,300 - C.P. 10<br class=""> I 00015 - Monterotondo Stazione (RM)<br class=""> Tel + 39 06 90672836 - Fax +39 06 90672316<br class=""> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" class="">giuseppe.mattioli@ism.cnr.it</a>><br class=""> <a href="http://www.ism.cnr.it/en/staff/giuseppe-mattioli/" class="">http://www.ism.cnr.it/en/staff/giuseppe-mattioli/</a><br class=""> ResearcherID: F-6308-2012<br class=""><br class=""><br class="">_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum</div></div></blockquote></div><br class=""></div></body></html>