<div dir="ltr">Thanks for your reply, Marcella. I tried with 20A vacuum also but still SCF not converging in even 500 steps. Can you please suggest something?<br><div>Many thanks!</div></div><div dir="auto"></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 20 Oct, 2022, 9:47 PM Marcella Iannuzzi, <<a href="mailto:marci.akira@gmail.com" target="_blank">marci.akira@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">Hi ....<div><br></div><div>I would say that the CELL dimension in z is too small. </div><div>Regards</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, October 20, 2022 at 4:53:12 PM UTC+2 <a href="mailto:sc131...@gmail.com" rel="noreferrer" target="_blank">sc131...@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 all,<br><div>I am running GEO_OPT calc for 3 atom unit cell and SCF is not converging even after 1000 steps. Please suggest changes in the input file. </div><div>-----------------------------</div><div>&GLOBAL<br> PROJECT XYZ<br> RUN_TYPE GEO_OPT<br> PRINT_LEVEL LOW<br>&END GLOBAL<br>!<br>&MOTION<br> &GEO_OPT<br> TYPE MINIMIZATION<br> MAX_FORCE 0.0004<br> MAX_ITER 200<br> OPTIMIZER CG<br> &END GEO_OPT<br>&END MOTION<br>!<br>&FORCE_EVAL<br> METHOD QS<br> &DFT<br> BASIS_SET_FILE_NAME BASIS<br> POTENTIAL_FILE_NAME POTENTIAL<br>!<br> &QS<br> EPS_DEFAULT 1.0E-10<br> &END QS<br>!<br> &KPOINTS<br> SCHEME MONKHORST-PACK 20 20 1<br> &END KPOINTS<br>!<br> &MGRID<br> CUTOFF 500<br> REL_CUTOFF 50<br> NGRIDS 4<br> &END MGRID<br>! <br> &SCF <br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-6<br> MAX_SCF 500<br> &END SCF<br>!<br> &XC <br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br>!<br> &SUBSYS<br> &CELL<br> A 3.2500000000 0.0000000000 0.0000000000<br> B -1.6250000000 2.<a href="tel:(814)%20582-5623" value="+18145825623" rel="nofollow noreferrer" target="_blank">8145825623</a> 0.0000000000<br> C 0.0000000000 0.0000000000 6.1399998665<br> &END CELL<br>!<br> &COORD<br> S 3.176289905 0.061583069 1.522105932<br> S 1.551257458 0.999795990 4.617893843<br> Mo -0.073726222 1.937980810 3.069999933<br> &END COORD<br>! <br> &KIND Mo<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q14<br> &END KIND<br> &KIND S<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br></div><div>-------------------------------------------------</div><div>Many thanks!</div><div><br></div></div> </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" rel="noreferrer" 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/84a1e19c-5077-462d-b356-1c8dc4cca055n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/84a1e19c-5077-462d-b356-1c8dc4cca055n%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/CADLchMSeT7S3Lbp%3DgSk2dQy1-DF1E67ymMy7j2Ru1ajfA5T9Jg%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CADLchMSeT7S3Lbp%3DgSk2dQy1-DF1E67ymMy7j2Ru1ajfA5T9Jg%40mail.gmail.com</a>.<br />