Dear Marcella,<div>Previously, I thought that the water cluster would be at the center of the system and defined the cavity radius and the center based on the half of the system size, it was throwing error. May be the cluster might be shifted little bit away from the center of the system. Now, using the 'ATOM_LIST' index, I can solve the problem of inconvergence. </div><div>Thank You very much for the response.</div><div><br></div><div>Rajendra Maharjan</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, December 30, 2022 at 5:22:05 AM UTC-6 Marcella Iannuzzi wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Rajendra Maharjan<div><br></div><div>When using the reaction field, one has to define in input the sphere, either giving the coordinates of its center or a list of atoms to find the geometrical center.</div><div>For instance</div><div><p><br></p>
<p> &SPHERE</p>
<p> RADIUS [angstrom] 3.0</p>
<p> &CENTER</p>
<p> XYZ [angstrom] 4.0 4.0 4.0</p>
<p> &END</p>
<p> &END</p>
<p><br></p>
<br>or</div><div><p><br></p>
<p> &SPHERE</p>
<p> RADIUS [angstrom] 6.0</p>
<p> &CENTER</p>
<p> ATOM_LIST 1</p>
<p> &END</p>
<p> &END</p>
<p>Regards</p><p>Marcella</p>
<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, December 28, 2022 at 11:09:00 PM UTC+1 Rajendra Maharjan wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Greetings,</div>For single point energy calculation of the non-periodic water clusters, the cp2k program runs correctly. But when I added 'scrf' section with radius equal to the size of the water cluster in the cp2k input file, it throws error as;<br> <br><div> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ CPASSERT failed *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ cp_ddapc_methods.F:882 *<br> *******************************************************************************<br></div><div><br></div><div>Is there any problem due to addition of reaction field outside the water cluster?</div><div><br></div><div>Thanks!</div><div><br></div><div>Rajendra Maharjan</div></blockquote></div></blockquote></div>
<p></p>
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