<div>Hi Fangyong,</div><div>Thanks a lot for the answer. That is really helpfule.</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3:24:45...@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>The electric field near the point charge, which is the nuclei, can be very large. </div><div><br></div><div>I think cp2k does use Hartree/Bohr, and for the large values, such as 10 Hartree/Bohr = 500 V/Angstrom, this may be due to the fact that the eclectic field point is very close to the nuclei. </div><div><br></div><div>For the unit, you can ask cp2k developer to confirm, but I think it is Hartree/Bohr, and I also think 500 V/Angstrom is correct, when it is close to the nuclei.</div><div><br></div><div>Fangyong</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 22, 2021 at 4:34 PM Kaixuan Chen <<a href data-email-masked rel="nofollow">ka...@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"><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<<a href data-email-masked rel="nofollow">fy...@gmail.com</a>> 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"><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 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 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" rel="nofollow" target="_blank" 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=1616619677347000&usg=AFQjCNFWScR8NgBhuMYCTSqz0MWvRVUlhA">CP2K_INPUT</a> /
<a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html" rel="nofollow" target="_blank" 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=1616619677347000&usg=AFQjCNHFydygqKpYwFYY2Hnmx12jbxAXDg">FORCE_EVAL</a> /
<a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html" rel="nofollow" target="_blank" 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=1616619677347000&usg=AFQjCNFe4FDv-43h5kfVUZW3djS2bXEVrw">DFT</a> /
<a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" rel="nofollow" target="_blank" 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=1616619677347000&usg=AFQjCNE_lw5PHlcypqIfGYLTraUTpavoFg">PRINT</a> /
<a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/V_HARTREE_CUBE.html" rel="nofollow" target="_blank" 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=1616619677347000&usg=AFQjCNE6Bovw4fvgZQMQ9AMzI6UE5FP36A">V_HARTREE_CUBE</a></span>) and electric field (<span><a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT.html" rel="nofollow" target="_blank" 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=1616619677347000&usg=AFQjCNFWScR8NgBhuMYCTSqz0MWvRVUlhA">CP2K_INPUT</a> /
<a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html" rel="nofollow" target="_blank" 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=1616619677347000&usg=AFQjCNHFydygqKpYwFYY2Hnmx12jbxAXDg">FORCE_EVAL</a> /
<a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html" rel="nofollow" target="_blank" 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=1616619677347000&usg=AFQjCNFe4FDv-43h5kfVUZW3djS2bXEVrw">DFT</a> /
<a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" rel="nofollow" target="_blank" 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=1616619677347000&usg=AFQjCNE_lw5PHlcypqIfGYLTraUTpavoFg">PRINT</a> /
<a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/EFIELD_CUBE.html" rel="nofollow" target="_blank" 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=1616619677347000&usg=AFQjCNHxGwJ6l8grRf3jCV_KfQYmjKK_kQ">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>
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