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>

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