<div dir="ltr"><div>Thank you very much for your answer, Jürg Hutter.<br><br>Your comments clarified me a lot. <br><br>I have a question: how is the GAPW method calculated? I found the commands in a tutorial (<a href="https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:gapw">https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:gapw</a>):<br><img src="cid:ii_m0y0r1nu0" alt="image.png" width="472" height="239"><br><br></div><div>Would it be the part described above?<br></div><div><br></div><div>In fact, I ended up not putting the k_points in the script I sent, for that, would it be the sequence below?<br></div><div><img src="cid:ii_m0y0xqr32" alt="image.png" width="228" height="94"><br></div><div><br></div><div>Again, thank you very much for your time and patience, Jürg Hutter.</div><div><br></div><div>Best,</div><div><br></div><div>Emerson</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Em ter., 10 de set. de 2024 às 05:09, Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> escreveu:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br> <br> you should first concentrate on the SCF convergence. If the system is not converging you have to adapt<br> the SCF parameters. Don't increase SCF cycles (100 should be enough).<br> Once you have converged, you can restart easily and test the REPEAT options.<br> <br> You claim to do 2x2x2 k-points, but that is not specified in your input?<br> <br> You are using the default GPW method (not GAPW which is similar to PAW). This is ok but you need in any<br> case to increase the Cutoff (400-600 Ry). Remember that this is the density cutoff, not the wavefunction cutoff as<br> in plane wave codes.<br> <br> regards<br> JH<br> <br> ________________________________________<br> From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of emerson p l <<a href="mailto:emersonp90@gmail.com" target="_blank">emersonp90@gmail.com</a>><br> Sent: Monday, September 9, 2024 7:48 PM<br> To: cp2k<br> Subject: [CP2K:20676] Calculation of atom charges using the REPEAT method<br> <br> Dear friends,<br> <br> I'm a new CP2K user.<br> <br> I optimized the structure of a MOF using PBE exchange-correlation functional with D3 dispersion correction, 2x2x2 k-point grid with 80 Ry of kinetic energy cutoff using the projector-augmented wave (PAW) method.<br> <br> I did this procedure in another software because I didn't know the CP2K software until then. I saw that there is a way to calculate the charge of atoms using the REPEAT method in CP2K.<br> <br> I have prepared a base script (testmof.inp) attached. Could someone with more experience kindly help me?<br> <br> 1 - I used EPS_SCF 1.0E-8 value. But SCF did not converge. One test would be to increase the value of the number of iterations in MAX_SCF, correct?<br> 2 - Is there a specific BASIS_SET and POTENTIAL to calculate charges using the REPEAT method? I'm using GTH_POTENTIALS and BASIS_SET DZVP-MOLOPT-SR-GTH<br> 3 - My system has ~28 atoms, I know it's difficult to specify, but what would be the average time range to perform an SCF and REPEAT chargers calculation? I'm using 48 colors.<br> 4 - Is this part below ok to calculate the charge of atoms using the REPEAT method? I based it on this link (<a href="https://www.cp2k.org/_media/events:2016_user_meeting:cp2k-uk-2016-tong.pdf" rel="noreferrer" target="_blank">https://www.cp2k.org/_media/events:2016_user_meeting:cp2k-uk-2016-tong.pdf</a>)<br> <br> &PROPERTIES<br> &RESP<br> USE_REPEAT_METHOD T<br> STRIDE 2<br> &SPHERE_SAMPLING<br> AUTO_RMAX_SCALE 100.0<br> AUTO_RMIN_SCALE 1.0<br> AUTO_VDW_RADII_TABLE UFF<br> &END SPHERE_SAMPLING<br> &PRINT<br> &PROGRAM_RUN_INFO<br> &END PROGRAM_RUN_INFO<br> &END PRINT<br> &END RESP<br> &END PROPERTIES<br> <br> &END FORCE_EVAL<br> <br> If my questions are outside the standard, let me know.<br> <br> Thanks in advance.<br> <br> Best,<br> <br> Emerson<br> <br> --<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="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/57604889-d73c-406b-a03d-dd664ae2f6d6n%40googlegroups.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/57604889-d73c-406b-a03d-dd664ae2f6d6n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/57604889-d73c-406b-a03d-dd664ae2f6d6n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/57604889-d73c-406b-a03d-dd664ae2f6d6n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>.<br> <br> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/bY4TPprMBXA/unsubscribe" rel="noreferrer" target="_blank">https://groups.google.com/d/topic/cp2k/bY4TPprMBXA/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB07598A603576A645356DED589F9A2%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZR0P278MB07598A603576A645356DED589F9A2%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>.<br> </blockquote></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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAH%2BbL%3DeuuZebPV%3DzgCJ1WfHkwaqyU%3DwJnq6chrR7USAacYO9%3DQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAH%2BbL%3DeuuZebPV%3DzgCJ1WfHkwaqyU%3DwJnq6chrR7USAacYO9%3DQ%40mail.gmail.com</a>.<br />