<div dir="ltr">The size along z is not mentioned in the article. They are using around 200 atoms structure. I will try by using a smaller intercept value and also one with a larger box.<div>Thank you so much.</div><div>Lakshmi.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 31, 2024 at 2:53 PM Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com">marci.akira@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">I see, <div>but which box size do they use in z? you have 21.7 which is smaller than 24, and a thickness of 0.5. </div><div>Have you tried with a larger box?</div><div><br></div><div>Best</div><div>Marcella<br><div><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, January 31, 2024 at 6:37:12 PM UTC+1 <a href="mailto:lakshmi...@gmail.com" target="_blank">lakshmi...@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 dir="ltr">Dear Marcella,<div>I was trying to repeat the same system given in the article :</div><dl><dt style="width:1px;min-height:1px;padding:0px;overflow:hidden;border:0px;font-weight:700;color:rgba(0,0,0,0.79);font-family:"Source Sans Pro",source-sans-pro,museo_sans300,museo-sans,Arial,sans-serif;font-size:16px">DOI</dt><dd style="width:390.396px;display:table-cell;vertical-align:top;box-sizing:border-box;margin:0px;color:rgba(0,0,0,0.79);font-family:"Source Sans Pro",source-sans-pro,museo_sans300,museo-sans,Arial,sans-serif"><span style="font-size:16px"><a title="Link to landing page via DOI" href="https://doi.org/10.1039/D2CP05052H" style="color:rgb(0,122,175);font-size:14px;line-height:20px;font-weight:700;text-decoration-line:none;border:2px solid transparent" rel="nofollow" target="_blank">https://doi.org/10.1039/D2CP05052H</a>.</span> So in this, they are using the distance between the upper and lower surface as 25A0. I try to do it in the same way. But the same error is shown. Do you have any suggestions?<br><br>Thanks,<br>Lakshmi</dd></dl></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 31, 2024 at 4:07 AM Marcella Iannuzzi <<a rel="nofollow">marci...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Lakshmi<div><br></div><div>I suspect that the problem might come from the intercept 25, but I do not have experience with the method.</div><div><br></div><div>Regards</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, January 31, 2024 at 3:41:29 AM UTC+1 <a rel="nofollow">lakshmi...@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">Dear All,<div>I am new to CP2K. I was trying to give an electric field to my Ru metal surface(144 atoms)with adsorbed nitrogen. For applying the electric field, I used an Implicit Poisson solver and Dirichlet boundary condition are used. Unfortunately, I got an error that the Dirichlet extents are outside the simulation cell even though I gave the same simulation cell dimension. Then, I reduced it to half to check whether it works, but it again gave me the same error. Could anyone please help me with that? I am attaching the input file as well as the output file for the reference.</div><div><br></div><div>Thanks,</div><div>Lakshmi.</div></blockquote></div>
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