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 ka...@gmail.com 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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT.html&source=gmail&ust=1615496562966000&usg=AFQjCNH4C42ATiBqp2N401jDz7rzacc1Pw">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=en&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html&source=gmail&ust=1615496562966000&usg=AFQjCNHIIYzmxzEAZ650CE4JS6S9ejqfCA">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=en&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html&source=gmail&ust=1615496562966000&usg=AFQjCNGfxW1_XSpwiYUvLNqfz0Yy5dzaaw">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=en&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html&source=gmail&ust=1615496562966000&usg=AFQjCNECZlAMYDCZGMwPenaN1N1ify46ag">PRINT</a> /
               <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html&source=gmail&ust=1615496562966000&usg=AFQjCNG6CeUWLx_02M6Y1CRsSyelcePoDQ">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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html%23list_STRIDE&source=gmail&ust=1615496562966000&usg=AFQjCNG67N8PS0bnUFZ-rTXravdci3tN_Q">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>