<div dir="ltr"><div>Dear<span class="gmail-qu" role="gridcell" tabindex="-1"><span name="Matt Watkins" class="gmail-gD"><span> Dr. Watkins,</span></span> <span class="gmail-go"></span></span>
</div><div>Thanks for your advice. Is there any standard input file available?</div><div><br></div><div>Regards</div><div>N Choudhury<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Sep 23, 2022 at 8:03 PM Matt Watkins <<a href="mailto:mattwatkinsuk@gmail.com">mattwatkinsuk@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">You want to have all the electron density decaying to ~0 around the molecule before it repeats, normally requires about 5A of space beyond the atom position. You want the cell to be large enough that there are no major electrostatic interactions between images. 15A^3 is normally quite sufficient - bigger if your molecule is bigger.<div>You can also run non-periodically using psolver wavelet and periodic none n the poisson section and periodic none in you cell section.</div><div>Matt<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, 17 September 2022 at 07:53:41 UTC+1 <a href="mailto:nihar...@gmail.com" target="_blank">nihar...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear all,</div><div>Greetings to all from Mumbai, India.<br></div><div>What should be the cell size relative to cluster/molecule size <br></div><div>when GEO OPT is carried out using CP2K. Any thumb rule?</div><div><br></div><div>Niharendu Choudhury<br></div><div><br></div><div><br></div></blockquote></div>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><font size="4" face="garamond, serif">---------------------------------------------------------<br>Dr. Niharendu Choudhury <br></font><div><font size="4" face="garamond, serif">Scientific Officer <br></font></div><div><font size="4" face="garamond, serif">Theoretical Chemistry Section</font></div>
<div><font size="4" face="garamond, serif">Chemistry Group</font></div><div><font size="4" face="garamond, serif">Bhabha Atomic Research Centre</font></div><div><font size="4" face="garamond, serif">Mumbai- 400 085, India.</font></div>
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