<div dir="ltr">Hi Ani,<br><br>you should use a much higher cutoff than 280 Ry. This value is by far not sufficient for your system containing fluorine as indicated by the poor value of 0.00012 for the "Total charge density on r-space grids which should be at least 1.0E-6 or lower. I would suggest a cutoff of 400 or better 600 Ry. You may also reduce the value for EPS_DEFAULT to 1.0E-12. I am not sure, if this will fix your problem with the NAN in the RESP output, but in order to produce reasonable results you should use the proposed settings anyway.<br><br>Regards,<br><br>Matthias<br><br>On Tuesday, August 20, 2013 7:59:30 PM UTC+2, ani wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Thank you all for kind reply. Now I am using the latest version of CP2K. But the RESP computed charges are found to be <b>NAN</b> for all the atoms.<div>Here I have attached the files. </div><div><br></div><div>
Hope you can help me.</div><div><br></div><div><br></div></div><div><br><br><div class="gmail_quote">On Tue, Aug 20, 2013 at 7:49 PM, Carlos Campana <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="1QoqlGmWBRsJ">camp...@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Thanks Dorothea. Good to know. I'm certainly more an spectator of this list than an active CP2K user, thus, not very aware of all the up-to-date features of the code.<span><font color="#888888"><br>
</font></span></div><span><font color="#888888">C.</font></span><div><div><br><div><div> <br><div>
<br><br><div class="gmail_quote">On Tue, Aug 20, 2013 at 10:16 AM, Dorothea Golze <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="1QoqlGmWBRsJ">dorot...@googlemail.com</a><wbr>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr"><div><div>Hi Carlos,<br><br>the problem you mention is taken care of in the CP2K implementation of the periodic RESP fit.<br><br></div>Regards,<br></div>Dorothea<br></div><div><br><br><div class="gmail_quote">
2013/8/20 Carlos Campana <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="1QoqlGmWBRsJ">camp...@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr"><div>Hi,<br></div><div>If you are running "real" periodic systems and not some molecule embedded in a big periodic box you want to be careful as to how to define electrostatic charges from ab-initio calculations. The zero of the electrostatic potential is ill-defined for periodic systems and different ab-intio codes can give you very different ESP charges. I worked on this problem a few years ago a found a simple solution to it. See: J. Chem. Theory Comput., 2009, 5 (10), pp 2866–2878 DOI: 10.1021/ct9003405<br>
My apologies for the personal blurb but it may turn out useful to you after all.<span><font color="#888888"><br></font></span></div><span><font color="#888888"><div>Carlos<br></div><div><div>
<br><br></div></div></font></span></div><div><div><div><br><br><div class="gmail_quote">On Tue, Aug 20, 2013 at 9:53 AM, Dorothea Golze <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="1QoqlGmWBRsJ">dorot...@googlemail.com</a><wbr>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><div>Hi,<br><br></div>it seems you are using an old CP2K version. The usage of non-orthorhombic boxes is possible for periodic systems requiring periodic RESP fitting. This option is available since August 2012. Periodic RESP is automatically enabled by using a periodic Poisson solver. <br>
<br></div><div>Regards,<br></div><div>Dorothea<br></div></div><div><div><div><br><br><div class="gmail_quote">2013/8/20 anirban mondal <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="1QoqlGmWBRsJ">anirba...@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><span style="font-family:arial,sans-serif;font-size:12.7273px">Dear CP2K users/developers,</span><div>
<font face="arial, sans-serif"> I am trying to compute the RESP charges for some periodic and nonorthorhombic systems (using &RESP). But I found some error while calculating the charges;</font></div>
<div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"><b>CP2K| UNIMPLEMENTED, RESP charges implemented only for orthorhombic cells!</b><br clear="all"></font><div><br></div><div><span style="font-family:Arial,Helvetica,sans-serif;font-size:13px">How should I use this keywords combination or adding extra keywords to make it work?</span><br>
</div><div><span style="font-family:Arial,Helvetica,sans-serif;font-size:13px">Hope you can help me.</span></div><div><span style="font-family:Arial,Helvetica,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:Arial,Helvetica,sans-serif;font-size:13px">regards;</span></div>
<div><span style="font-family:Arial,Helvetica,sans-serif;font-size:13px">anirban</span></div><span><font color="#888888">-- <br><div><b style="color:rgb(0,51,51)"><div style="display:inline!important"><b>Anirban Mondal</b></div>
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