<div>Hi.</div><div>I've got a question for this topic. Would that be necessary to specify "PERIODIC XYZ" in the CELL section in addition to the POISSON section in order to perform periodic calculations? I mean, would this settings be enough for
periodic
calculations:<br></div><div><br></div><div><i>&POISSON<br>PERIODIC XYZ<br>PSOLVER PERIODIC<br>&END</i></div><div><i>.</i></div><div><i>.</i></div><div><i>.</i></div><div><i>&CELL<br>ABC [angstrom] 23.0 23.0 23.0<br>&END CELL</i></div><div><br></div><div>Thanks,<br></div><div>Mostafa<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, June 10, 2022 at 11:49:53 AM UTC-4 alexbro...@gmail.com 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>Thanks Anna for the prompt response.</div><div><br></div><div>Best,</div><div>Alex<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, 9 June 2022 at 23:31:53 UTC-4 <a href data-email-masked rel="nofollow">hehn...@gmail.com</a> 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 dir="ltr">Dear Alex,<div><br></div><div>the section is specifying which kind of solver to use for the Poisson equation. PERIODIC XYZ and POISSON_SOLVER PERIODIC are the default values and suitable if you are running calculations on periodic systems. Adding the section thus not chances the result. You only have to change the default if you are switching e.g. to 2D or molecular systems. Periodicity in the CELL section needs to be specified in addition.</div><div><br></div><div>Best regards,</div><div><br></div><div>Anna </div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Fr., 10. Juni 2022 um 05:21 Uhr schrieb Alex Brown <<a rel="nofollow">alexbro...@gmail.com</a>>:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div>Dear all,</div><div><br></div><div>I have a very naive question about poisson solver section below in cp2k. In some cp2k examples files I see this section included, but in some I don't. What does this section do in the calculations? Should I include this section or not in my input file? Does it affect results in any way? I did a test run with and without this section and the system energy changed by a small 1.9kJ/mol. I run periodic calculations and set PERIODIC XYZ in CELL section.<br></div><div><br></div><div> &POISSON</div> PERIODIC XYZ<br> POISSON_SOLVER PERIODIC<br><div> &END POISSON</div><div><br></div><div>Looking forward to the reply.<br></div><div><br></div><div>Best,</div><div>Alex<br></div><br>
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