<div>Dear Fangyong,</div><div>Thank you very much for the response. The units for the numbers of the cube files (both potential and electric field) is exactly what I want to know. They are not stated, neither in the cp2k manual nor in the cube files. So I try to treat the numbers in a.u. units. For example, the electric field cube file shows that at some positions, the number is 10 hartree/e/bohr if the a.u. unit is the correct one. I think it is really huge for electric field, isn't it?</div><div>By the way, when I mean 50000 MV/cm, I think it is equal to 50000 (10E6 V)/(10E8 Angstrom) = 500 V/Angstrom.</div><div>Because 1 hartree/e/bohr = 5142.20652 MV/cm, correct?<br></div><div>Any suggestion on what is the default unit?<br></div><div>Best,</div><div>Kai<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年3月22日星期一 UTC-7 下午12:03:03...@gmail.com> 写道：<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">Hi, Kai,<div><br></div><div>I think you mean 5GV/cm = 500 V/Angstrom. </div><div><br></div><div>I think you may need to do integration to obtain the electric field, because it is a cube file, so what is the unit for the numbers </div><div>of your cube file? </div><div><br></div><div>Fangyong</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 22, 2021 at 2:25 PM Fangyong Yan <<a href data-email-masked rel="nofollow">fy...@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">Hi, Kai,<div><br></div><div>50000 MV/cm = 50 V / (10E8) Angstrom = 5E-7 V/Angstrom, which is a very very small electric field. </div><div><br></div><div>Best,</div><div><br></div><div>Fangyong</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 22, 2021 at 1:07 PM Kaixuan Chen <<a href data-email-masked rel="nofollow">ka...@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"><br><div>Dear all,</div><div>I have generated the cube files of hartree potential (<span><a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT.html&source=gmail&ust=1616531068326000&usg=AFQjCNEeDRAYsgZ4kpKbHnsXsnA1DYoY6g">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html&source=gmail&ust=1616531068326000&usg=AFQjCNFZZH2NEU4rsafwFa5A7M32IYnxLw">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html&source=gmail&ust=1616531068326000&usg=AFQjCNHD1QnyyTKBjOnRf7ahoO0K2uRLKA">DFT</a> / <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html&source=gmail&ust=1616531068326000&usg=AFQjCNF1Qvs7vS9u4U_DY1UeANXntj6iVQ">PRINT</a> / <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/V_HARTREE_CUBE.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/V_HARTREE_CUBE.html&source=gmail&ust=1616531068326000&usg=AFQjCNHPzIBhEhBXda98M2dL76s-7Csfbw">V_HARTREE_CUBE</a></span>) and electric field (<span><a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT.html&source=gmail&ust=1616531068326000&usg=AFQjCNEeDRAYsgZ4kpKbHnsXsnA1DYoY6g">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html&source=gmail&ust=1616531068326000&usg=AFQjCNFZZH2NEU4rsafwFa5A7M32IYnxLw">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html&source=gmail&ust=1616531068326000&usg=AFQjCNHD1QnyyTKBjOnRf7ahoO0K2uRLKA">DFT</a> / <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html&source=gmail&ust=1616531068326000&usg=AFQjCNF1Qvs7vS9u4U_DY1UeANXntj6iVQ">PRINT</a> / <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/EFIELD_CUBE.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/EFIELD_CUBE.html&source=gmail&ust=1616531068326000&usg=AFQjCNH9ujMXjz1rg8XlliewnVsERNRNiQ">EFIELD_CUBE</a></span>) from cp2k. I don't see an explicit description on the units that are used in these cube files. If I take the a.u. as the default unit (hartree/e for potential, and hartree/e/bohr for electric field), the value seems pretty large. For example, I study the single water molecule system. The largest electric field at some density grid is 10~15 hartree/e/bohr, that is, ~50000 MV/cm. Please correct me if I am wrong, but the value seems unreasonable to me.</div><div>Any suggestion will be welcome, thanks in advance.</div><div>Best,</div><div>Kai<br></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 data-email-masked rel="nofollow">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/dc6eef99-9c9e-4c32-a57e-0dbd4065fff3n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/dc6eef99-9c9e-4c32-a57e-0dbd4065fff3n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1616531068326000&usg=AFQjCNFID4lEU3ZThrK6xSiNEC99vQWoIg">https://groups.google.com/d/msgid/cp2k/dc6eef99-9c9e-4c32-a57e-0dbd4065fff3n%40googlegroups.com</a>.<br> </blockquote></div> </blockquote></div> </blockquote></div>