Hmmm, a little buglet, it seems.<div>Set the added_mos flag to some sensible number for your smearing. The -1 seems not to work for UKS.</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 15 November 2022 at 15:06:04 UTC eitan.ei...@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;"><div>No.</div><div>I Tried that.<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 15, 2022 at 3:57:58 PM UTC+2 <a href data-email-masked rel="nofollow">mattwa...@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">If you set MULTIPLICITY 1 does it work?<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 15 November 2022 at 11:23:25 UTC <a rel="nofollow">eitan.ei...@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"><div>Hi,</div><div>I am trying to run simple CoO system which run perfectly with RKS and crashes with UKS.</div><div>Can someone here can give me a hint please?</div><div>Thanks,</div><div>Eitan.<br></div><div><br></div><div>&FORCE_EVAL<br> METHOD Quickstep <br> &DFT<br> #BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH <br> BASIS_SET_FILE_NAME BASIS_SET<br> POTENTIAL_FILE_NAME POTENTIAL<br> #CHARGE 0<br> UKS #### #SPIN_POLARIZED .TRUE. # SPIN_POLIRIZED <br> #MULTIPLICITY 1<br> #RELAX_MULTIPLICITY 0.15<br> #&MGRID<br> # CUTOFF 300<br> #&END MGRID<br> #&POISSON <br> # PERIODIC XYZ<br> #&END POISSON<br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-10<br> MAX_SCF 1000<br> ADDED_MOS -1<br> &DIAGONALIZATION<br> ALGORITHM STANDARD<br> EPS_ADAPT 0.001<br> &END DIAGONALIZATION<br> &SMEAR ON<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE [K] 30<br> &END SMEAR<br><br> &MIXING<br> METHOD BROYDEN_MIXING<br> ALPHA 0.2<br> BETA 1.5<br> NBROYDEN 8<br> &END MIXING<br><br> &END SCF<br> &XC ! Parameters needed to compute the electronic exchange potential <br> &XC_FUNCTIONAL PBE <br> &END XC_FUNCTIONAL<br> &END XC<br> &KPOINTS<br> SCHEME MONKHORST-PACK 20 20 20 <br> &END KPOINTS<br><br> &PRINT<br> &DOS<br> FILENAME dos <br> NDIGITS 14<br> &END DOS<br> &PDOS<br> FILENAME pdos<br> # print all projected DOS available:<br> NLUMO -1<br> # split the density by quantum number:<br> COMPONENTS .TRUE.<br> &END PDOS<br> &END PRINT<br> &END DFT<br> &SUBSYS<br> &CELL # 8.104532945 4.0522664725<br> A [bohr] 8.104532945 4.0522664725 4.0522664725<br> B [bohr] 4.0522664725 8.104532945 4.0522664725<br> C [bohr] 4.0522664725 4.0522664725 8.104532945<br> PERIODIC XYZ<br> &END CELL<br> &KIND Co1<br> ELEMENT Co<br> #BASIS_SET DZVP-MOLOPT-PBE-GTH-q17<br> BASIS_SET DZV-GTH-PADE <br> POTENTIAL GTH-PBE<br> #&BS<br> # &ALPHA<br> # &END<br> # &BETA<br> # &END<br> #&END BS<br> #MAGNETIZATION 1.0<br> &END KIND<br> &KIND Co2<br> ELEMENT Co<br> #BASIS_SET DZVP-MOLOPT-PBE-GTH-q17<br> BASIS_SET DZV-GTH-PADE<br> POTENTIAL GTH-PBE<br> #&BS<br> # &ALPHA<br> # &END<br> # &BETA<br> # &END<br> #&END BS<br> #MAGNETIZATION -1.0<br> &END KIND<br><br> &KIND O<br> ELEMENT O<br> #BASIS_SET DZVP-MOLOPT-PBE-GTH-q6<br> BASIS_SET DZVP-GTH-PADE<br> POTENTIAL GTH-PBE<br> &END KIND<br> &COORD<br> SCALED<br> Co1 0.0 0.0 0.0<br> Co2 0.5 0.5 0.5<br> O 0.25 0.25 0.25<br> O 0.75 0.75 0.75<br> &END COORD<br><br> &END SUBSYS<br>&END FORCE_EVAL<br>&GLOBAL<br> PROJECT CoO<br> RUN_TYPE ENERGY<br> PRINT_LEVEL MEDIUM<br>&END GLOBAL<br> </div></blockquote></div></blockquote></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">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ed878d7a-377a-4399-803f-c23add2c2da5n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ed878d7a-377a-4399-803f-c23add2c2da5n%40googlegroups.com</a>.<br />