<div>Hi Marcella,</div><div><br></div><div>Thank you very much, your suggestion is very helpful. It works perfectly.</div><div><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10日星期三 UTC-8 下午1:05:22<Marcella Iannuzzi> 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;">Dear Kai, <div><br></div><div>The density of the grid mesh is determined by the PW cutoff. </div><div>You can rerun the E_DENSITY_CUBE calculation by restarting from the old wavefunction restart file, but setting a larger PW cutoff. </div><div>The calculation should almost immediately converge and print out a cube file with a denser mesh.</div><div><br></div><div>Best,</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, March 10, 2021 at 9:59:10 PM UTC+1 <a href data-email-masked rel="nofollow">ka...@gmail.com</a> 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"><br><div>Dear All,</div><div><br></div><div>I am using CP2K to produce electron density cube file based on the setting of (<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=1615502681334000&usg=AFQjCNHXF4oWV0Fca0YH_yN2DXTTjj-oHQ">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=1615502681334000&usg=AFQjCNEQebWEz4Ie7j7zmxMEwR6A71DqXg">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=1615502681334000&usg=AFQjCNG0rocCNKtLJ-0Ms7FOLEPZV3HUqA">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=1615502681334000&usg=AFQjCNGQn-_XCNVxO307Z62Jp9RgEzu9Kg">PRINT</a> /
               <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_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/E_DENSITY_CUBE.html&source=gmail&ust=1615502681334000&usg=AFQjCNGXXNxXnSSrJ5gkrt2vus5d1EPKoQ">E_DENSITY_CUBE</a></span>). </div><div>I have already set the <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html#list_STRIDE" 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/E_DENSITY_CUBE.html%23list_STRIDE&source=gmail&ust=1615502681334000&usg=AFQjCNGqfPEHH8l2KUdqmyRqPF4rNzBo3w">STRIDE</a> to 1, but still the grid mesh is too coarse. Is there any other parameter that could be used to obtain a denser grid mesh of electron density?</div><div>Thank you for any suggestions.</div><div><br></div><div>Best,</div><div>Kai<br></div></blockquote></div></blockquote></div>