<div dir="ltr"><div class="gmail_default" style="font-size:small">Dear Fabian,</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Thank you for your clarification. </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">In fact, you're right. Not only that, other things should be defined in the input. </div><div class="gmail_default" style="font-size:small">After sniffing around the internet, I realized that the following keywords were missing: STRESS_TENSOR (&FORC_EVAL), as you said, MAX_SCF (&DFT -> &SCF), and PERIODIC XYZ (&SUBSYS -> &CELL).</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">I have fixed my input, and now it is working :D</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Cheers,</div><div class="gmail_default" style="font-size:small">Marcelo</div><div class="gmail_default" style="font-size:small"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jul 27, 2023 at 10:18 AM <a href="mailto:fabia...@gmail.com">fabia...@gmail.com</a> <<a href="mailto:fabianducry@gmail.com">fabianducry@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>Dear Marcelo,</div><div><br></div><div>you limit the number of iterations to 1 with "MAX_SCF 1". SCF needs to be properly converged before you can draw any conclusion about cutoff, rel_cutorr, or k-point convergence.</div><div><br></div><div>Cheers,</div><div>Fabian<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 26 July 2023 at 22:33:18 UTC+2 Marcelo Albuquerque 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">Dear all,<div><br></div><div>I'm trying to obtain the converged k-point grid (MONKHORST-PACK scheme) of the alpha phase of W (BCC structure).</div><div>Beforehand, I converged both the CUTOFF and REL_CUTOFF. However, when it comes to the K-POINT mesh, I'm getting the same Total Energy for each NxNxN points, where N runs from 3 to 20.</div><div><br></div><div>Does someone know what is going on here? I really appreciate any help to understand this issue.</div><div>Here are the xyz file and my cp2k input.</div><div><font color="#0000ff">2<br># File generated with Atomsk by malbuquerque on 2023-07-22 22:14:26<br>W 0.00000000 0.00000000 0.00000000<br>W 1.60206186 1.60206186 1.60206186</font><br></div><div><font color="#0000ff"><br></font></div><div><font color="#0000ff">&GLOBAL<br> PROJECT ALPHA_W<br> RUN_TYPE ENERGY<br> PRINT_LEVEL MEDIUM<br>&END GLOBAL<br>&FORCE_EVAL<br> METHOD Quickstep<br> &DFT<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br> &MGRID<br> CUTOFF 600<br> REL_CUTOFF 60<br> &END MGRID<br> &KPOINTS<br> SCHEME MONKHORST-PACK 20 20 20<br> &END KPOINTS<br> &QS<br> EPS_DEFAULT 1.0E-12<br> &END QS<br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-8<br> MAX_SCF 1<br> ADDED_MOS 50<br> CHOLESKY INVERSE<br> &SMEAR ON<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE [K] 300<br> &END SMEAR<br> &DIAGONALIZATION<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &MIXING<br> METHOD BROYDEN_MIXING<br> ALPHA 0.4<br> BETA 0.5<br> NBROYDEN 8<br> &END MIXING<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &VDW_POTENTIAL<br> POTENTIAL_TYPE PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br> TYPE DFTD3<br> REFERENCE_FUNCTIONAL PBE<br> PARAMETER_FILE_NAME /home/malbuquerque/packages/cp2k-2023.1/data/dftd3.dat<br> &END PAIR_POTENTIAL<br> &END VDW_POTENTIAL<br> &END XC<br> &END DFT<br> &SUBSYS<br> &KIND W<br> ELEMENT<span style="white-space:pre-wrap"> </span>W<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q14<br> POTENTIAL GTH-PBE-q14<br> &END KIND<br> &CELL<br> SYMMETRY CUBIC<br> A 3.20412372 0.00000000 0.00000000<br> B 0.00000000 3.20412372 0.00000000<br> C 0.00000000 0.00000000 3.20412372<br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_FORMAT XYZ<br> COORD_FILE_NAME alpha_bcc_W_cl2.xyz<br> CONN_FILE_FORMAT OFF<br> &END TOPOLOGY<br> &END SUBSYS<br> &PRINT<br> &TOTAL_NUMBERS ON<br> &END TOTAL_NUMBERS<br> &END PRINT<br>&END FORCE_EVAL<br></font></div><div><font color="#0000ff"><br></font></div><div><br></div><div><font color="#000000">Best regards,</font></div><div><font color="#000000">Marcelo Albuquerque</font></div></blockquote></div> <p></p> -- <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/fPDKghvnlHg/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/fPDKghvnlHg/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+unsubscribe@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/28a065a2-1f55-48b5-adb0-80df923efc7en%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/28a065a2-1f55-48b5-adb0-80df923efc7en%40googlegroups.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/CAKg0AfXDcBCNzp6E8_S%3DYZ18xm1dgp6DpuDs5mddxh2Ut5f10A%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAKg0AfXDcBCNzp6E8_S%3DYZ18xm1dgp6DpuDs5mddxh2Ut5f10A%40mail.gmail.com</a>.<br />