Special care is needed when comparing cells with different total charges. There is a huge literature here. For instance:<div><br></div><div><div><plug>TR Durrant, ST Murphy, MB Watkins, AL Shluger, The Journal of chemical physics (2019) 149, 024103</plug> or many works from Zunger, Pasquerello, ...</div><div><br></div><div>Matt</div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, November 5, 2020 at 9:21:02 PM UTC Dev Rana 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">Thank you! That is incredibly helpful!<div><br></div><div>In most other systems, Schrodinger or LAMMPS or GROMACS, I've seen that an additional CHARGE in a PBC will result in an infinite charge which effectively makes a PBC/CHARGE useless. </div></div><div dir="ltr"><div><br><br>On Monday, November 2, 2020 at 2:06:40 PM UTC-5, tkuehne wrote:</div></div><div dir="ltr"><div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space">Yes, it concerns the unit cell only and entails a uniformly distributed <div>compensation charge to neutralize the cell for the Ewald summation. </div><div><br></div><div>Best, </div></div></blockquote></div></div><div dir="ltr"><div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space"><div>Thomas<br><div><div><br><blockquote type="cite"></blockquote></div></div></div></div></blockquote></div></div><div dir="ltr"><div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space"><div><div><div><blockquote type="cite"><div>Am 02.11.2020 um 17:36 schrieb Dev Rana <<a rel="nofollow">d...@gmail.com</a>>:</div><br></blockquote></div></div></div></div></blockquote></div></div><div dir="ltr"><div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space"><div><div><div><blockquote type="cite"><div><div dir="ltr">How does CP2K handle CHARGE in Periodic boundary conditions?<br><div><br></div><div>I would expect a case such as this to be an infinitely charged system, but would like to verify if this is true for CP2K or does it intelligently only apply it to the original unit cell?</div><div><br></div><div>Thank you!</div></div><div><br></div>

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