<div dir="ltr"><div><span>Hi Xuan,</span></div><div><br></div><div>Thanks for the clarification.</div><div><br></div><div>Yes, I also noticed that. I used <span><span class="gmail-im"><font size="2">VALUES [eV] -0.2 [angstrom] 1.0 in order to match with VASP/QE results.</font></span></span></div><span><div><br></div><div>Thank you very much for your kind help.</div></span><div><br></div><div>Best,</div><div>Ravi</div><br></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Sat, Oct 25, 2025 at 1:36 PM xuan Garrett <<a href="mailto:xwgarrett@gmail.com">xwgarrett@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="auto">Hi，Ravi，</div><div dir="auto">Yes，you got it. This example is also provided in the official website from cp2k，that is the summer school by Prof. Matt. You can check it.</div><div dir="auto"><br></div><div dir="auto">Be aware that the direction of this static field is opposite to the traditional definition. </div><div dir="auto"><br></div><div dir="auto">Best regards，</div><div dir="auto">Xuan</div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Ravi Kumar <<a href="mailto:ravikumar381709@gmail.com" target="_blank">ravikumar381709@gmail.com</a>>于2025年10月25日周六11:37写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br><div><span>Hi xuan Garrett,</span></div><div><span><br></span></div><p>Thanks a lot for the suggestion, it works well now.</p> <p>I have one more question for clarification:</p> <span><div><font size="2">&EXTERNAL_POTENTIAL<br> FUNCTION (A/B)*Z<br> VALUES [eV] 0.2 [angstrom] 1.0<br> PARAMETERS A B<br>&END EXTERNAL_POTENTIAL</font></div><div><br>If I understand the notation correctly, the applied potential corresponds to <strong>0.2 V/Å</strong> in the z-direction, right?</div></span><div><br></div><div>Best,</div><div>Ravi</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, October 24, 2025 at 6:30:17 PM UTC+9 xuan Garrett 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="auto">Hi，Ravi，</div><div dir="auto">Yes，the problem is that the potential applied by efield is not written in V_hartree，but in &PRINT External_field cube. Then you should connect the two cubes to obtain the saw-tooth potential.</div><div dir="auto">Best regards</div><div dir="auto">Xuan</div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Ravi Kumar <<a rel="nofollow">ravikum...@gmail.com</a>>于2025年10月24日周五17:23写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"></blockquote></div></div></blockquote></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"><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"><div><span>Hi xuan Garrett,</span></div><div><span><br></span></div><div>I am also interested in applying a saw-tooth potential, as done in VASP, using CP2K and obtaining results similar to yours. </div><div>Were you able to achieve the expected results with CP2K?</div><div><br></div><div>Best,</div><div>Ravi</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, March 3, 2025 at 4:50:18 AM UTC+9 Quentin Pessemesse 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>I am not sure if this line is correct:</div><div>VALUES [eV] 0.2 [angstrom] 1.0 <br></div><div>According to the manual, you should define units in another line with the keyword "UNITS eV angstrom". Maybe either or both of your values is not being read correctly.</div><div>Tell me if that works :)</div><div>Best,</div><div>Quentin</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le mercredi 26 février 2025 à 06:11:46 UTC+1, xuan Garrett a écrit :<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 cp2k,<div><br></div><div>I am trying to deal with the planar average potential under static electric field, which is realized by &EXTERNAL_POTENTIAL in &DFT section, and the dipole correction is switched on:</div><div>SURFACE_DIPOLE_CORRECTION T<br> SURF_DIP_DIR Z</div><div>&EXTERNAL_POTENTIAL</div><div> FUNCTION (A/B)*Z<br> VALUES [eV] 0.2 [angstrom] 1.0<br> PARAMETERS A B<br> &END EXTERNAL_POTENTIAL </div><div><br></div><div>However, by checking the hartree.cube in the field of 0.2 eV/Angstrom, the saw-tooth potential is not observable, while in VASP, the LOCPOT displays such saw-tooth potential. </div><div><br></div><div>So, if there is the problem with such condition in CP2K? How to deal with this?<br></div><div><img src="https://groups.google.com/group/cp2k/attach/2988310f031a0/image.png?part=0.1&view=1" alt="image.png" width="196" height="172" style="margin-right: 0px;"><img src="https://groups.google.com/group/cp2k/attach/2988310f031a0/image.png?part=0.2&view=1" alt="image.png" width="209" height="169" style="margin-right: 0px;"><br></div><div><br></div><div>Best regards,</div><div>Xuan</div></div> </blockquote></div></blockquote></div> <p></p></blockquote></div></div></blockquote></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"><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"></blockquote></div></div></blockquote></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"><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"> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br></blockquote></div></div></blockquote></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"><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"> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/1778e6b9-240d-496e-9191-9b9f8f457979n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/1778e6b9-240d-496e-9191-9b9f8f457979n%40googlegroups.com</a>.<br> </blockquote></div></div> </blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/badc6d8c-35a3-46c5-b28b-97b514871c2en%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/badc6d8c-35a3-46c5-b28b-97b514871c2en%40googlegroups.com</a>.<br> </blockquote></div></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/CAEkxPfjEz1O35L65HjRt1C922Ydrvf-Xm%2Bit-wp9e2x1bjPDFQ%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAEkxPfjEz1O35L65HjRt1C922Ydrvf-Xm%2Bit-wp9e2x1bjPDFQ%40mail.gmail.com</a>.<br> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/CAB8jAQX2Jz2%2Bugx%2B0%3DAtPaAdLJWUFSDs37-6pKHXLZyh%3DFOuYw%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAB8jAQX2Jz2%2Bugx%2B0%3DAtPaAdLJWUFSDs37-6pKHXLZyh%3DFOuYw%40mail.gmail.com</a>.<br />