<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="mailto:fyya...@gmail.com">fyya...@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="mailto:kaix...@gmail.com" target="_blank">kaix...@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">CP2K_INPUT</a> /
               <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html" target="_blank">FORCE_EVAL</a> /
               <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html" target="_blank">DFT</a> /
               <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" target="_blank">PRINT</a> /
               <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/V_HARTREE_CUBE.html" target="_blank">V_HARTREE_CUBE</a></span>) and electric field (<span><a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT.html" target="_blank">CP2K_INPUT</a> /
               <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html" target="_blank">FORCE_EVAL</a> /
               <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html" target="_blank">DFT</a> /
               <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" target="_blank">PRINT</a> /
               <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/EFIELD_CUBE.html" target="_blank">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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