<div dir="ltr">Hi all, <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 PROJECT XYZ RUN_TYPE GEO_OPT PRINT_LEVEL LOW &END GLOBAL ! &MOTION &GEO_OPT TYPE MINIMIZATION MAX_FORCE 0.0004 MAX_ITER 200 OPTIMIZER CG &END GEO_OPT &END MOTION ! &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME BASIS POTENTIAL_FILE_NAME POTENTIAL ! &QS EPS_DEFAULT 1.0E-10 &END QS ! &KPOINTS SCHEME MONKHORST-PACK 20 20 1 &END KPOINTS ! &MGRID CUTOFF 500 REL_CUTOFF 50 NGRIDS 4 &END MGRID ! &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 500 &END SCF ! &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT ! &SUBSYS &CELL A 3.2500000000 0.0000000000 0.0000000000 B -1.6250000000 2.8145825623 0.0000000000 C 0.0000000000 0.0000000000 6.1399998665 &END CELL ! &COORD S 3.176289905 0.061583069 1.522105932 S 1.551257458 0.999795990 4.617893843 Mo -0.073726222 1.937980810 3.069999933 &END COORD ! &KIND Mo BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q14 &END KIND &KIND S BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL </div><div>-------------------------------------------------</div><div>Many thanks!</div><div> </div></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CADLchMT2a3G_CEyZQ3o7ihwkkni%2BNAJE_T4Ws0%3DLwZmHFFLAvw%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CADLchMT2a3G_CEyZQ3o7ihwkkni%2BNAJE_T4Ws0%3DLwZmHFFLAvw%40mail.gmail.com</a>.