<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Mithun M, <div class=""><br class=""></div><div class="">certainly EPS_DEFAULT (at least 10E-10, better 10E-12) is not low enough und CUTOFF (280, better 320+ Ry) too low. </div><div class="">Also, I would also reduce EPS_SCF (~10E-6, when using traditional diagonalization). </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 24.08.2022 um 12:53 schrieb Mithun M <<a href="mailto:mithunmpt@gmail.com" class="">mithunmpt@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div class="">Dear All, </div><div class="">Please see the error I received while optimizing a geometry.</div><div class=""><br class=""></div><b class="">Bad condition number R_COND = 2.214E-19 (smaller than the machine working precision) </b><br class=""><div class=""><b class=""><br class=""></b></div><div class="">Please also see the full input here. </div><div class=""><br class=""></div><div class="">&GLOBAL<br class=""> PROJECT H2O<br class=""> RUN_TYPE GEO_OPT<br class=""> PRINT_LEVEL LOW<br class="">&END GLOBAL<br class="">&FORCE_EVAL<br class=""> METHOD QS<br class=""> &SUBSYS<br class=""> &CELL<br class=""> ABC 25 25 25<br class=""> &END CELL<br class=""> &COORD<br class=""></div><div class="">.......................................</div><div class="">&END COORD<br class=""> &KIND H<br class=""> BASIS_SET TZVP-GTH<br class=""> POTENTIAL GTH-PBE-q1<br class=""> &END KIND<br class=""> &KIND O<br class=""> BASIS_SET TZVP-GTH<br class=""> POTENTIAL GTH-PBE-q6<br class=""> &END KIND<br class=""> &KIND C<br class=""> BASIS_SET TZVP-GTH<br class=""> POTENTIAL GTH-PBE-q4<br class=""> &END KIND<br class=""> &KIND N<br class=""> BASIS_SET TZVP-GTH<br class=""> POTENTIAL GTH-PBE-q5<br class=""> &END KIND<br class=""><br class=""> &END SUBSYS<br class=""> &DFT<br class=""> BASIS_SET_FILE_NAME BASIS_SETS<br class=""> POTENTIAL_FILE_NAME POTENTIAL<br class=""> &QS<br class=""> EPS_DEFAULT 1.0E-7<br class=""> &END QS<br class=""> &MGRID<br class=""> CUTOFF 200<br class=""> NGRIDS 4<br class=""> REL_CUTOFF 30<br class=""> &END MGRID<br class=""> &SCF<br class=""> SCF_GUESS ATOMIC<br class=""> EPS_SCF 1.0E-05<br class=""> MAX_SCF 200<br class=""> &DIAGONALIZATION T<br class=""> ALGORITHM STANDARD<br class=""> &END DIAGONALIZATION<br class=""> &MIXING T<br class=""> ALPHA 0.5<br class=""> METHOD PULAY_MIXING<br class=""> NPULAY 5<br class=""> &END MIXING<br class=""> &PRINT<br class=""> &RESTART OFF<br class=""> &END RESTART<br class=""> &END PRINT<br class=""> &END SCF<br class=""></div><div class=""> &XC<br class=""> &XC_FUNCTIONAL PBE<br class=""> &END XC_FUNCTIONAL<br class=""> &END XC<br class=""> &END DFT<br class="">&END FORCE_EVAL<br class="">&MOTION<br class=""> &GEO_OPT<br class=""> TYPE MINIMIZATION<br class=""> MAX_DR 1.0E-03<br class=""> MAX_FORCE 1.0E-03<br class=""> RMS_DR 1.0E-03<br class=""> RMS_FORCE 1.0E-03<br class=""> MAX_ITER 200<br class=""> OPTIMIZER CG<br class=""> &CG<br class=""> MAX_STEEP_STEPS 0<br class=""> RESTART_LIMIT 9.0E-01<br class=""> &END CG<br class=""> &END GEO_OPT<br class=""> &CONSTRAINT<br class=""> &FIXED_ATOMS<br class=""> COMPONENTS_TO_FIX XYZ<br class=""> LIST 1<br class=""> &END FIXED_ATOMS<br class=""> &END CONSTRAINT<br class="">&END MOTION<br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">I look forward in hearing from you all. Thanks in Advance.</div><div class=""><br class=""></div><div class="">With Regards </div><div class="">Mithun M </div><div class=""><br class="webkit-block-placeholder"></div>
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