<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Hi Valentina,<div><br></div><div>If it runs without errors, it’s fine. I remember a colleague of mine changed the output format in the mm_dispersion.f90 file and recompiled. The **** comes from the chosen output in that file.</div><div><br></div><div>If it crashes, then there are no parameter files for it and you’ll have to put them in and recompile. </div><div><br></div><div>Cheers,</div><div>Martin<br><div apple-content-edited="true">
<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;"><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;"><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;"><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;"><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;"><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;"><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;"><div>————————————————————————</div><div>Martin P. Andersson</div><div>Assistant Professor</div><div>Nano-Science Center, Department of Chemistry</div><div>University of Copenhagen, Denmark</div><div><br></div><div>Tel: +45 3532 0280</div><div>Mobile: +46 733 893091</div><div>E-mail: <a href="mailto:ma@nano.ku.dk">ma@nano.ku.dk</a></div><div>————————————————————————</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"><br class="Apple-interchange-newline">
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<br><div><div>On 09 Jun 2014, at 16:00, Valentina Cantatore <<a href="mailto:valecantatore@gmail.com">valecantatore@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr"><div><div><div><div><div><div><div><div><div>Hi everyone!<br><br></div>I'm trying to use the Grimme dispersion correction in my calculations.<br></div>The studied system is CH3NH3PbI3. <br><br></div>Since I'm using the v.5.0.2 (svn rev. 9656) of the program I used the keyword london='.true.'<br>
<br></div>The problem is that I have in the output the following lines:<br><br> -------------------------------------<br> Parameters for Dispersion Correction:<br> -------------------------------------<br> atom VdW radius C_6<br>
<br> Pb 3.673 *******<br> I 3.575 *******<br> C 2.744 60.710<br> N 2.640 42.670<br> H 1.892 4.857<br><br>
</div>Does it mean that C_6 are not defined for Pb and I? Or am I wrong in something?<br><br></div>Thank you for your answers.<br><br></div>Valentina Cantatore<br></div>PostDoc Researcher @ DISIT - Università del Piemonte Orientale<br>
</div>Alessandria, Italy<br></div>
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