<div>Dear All, </div><div>Please see the error I received while optimizing a geometry.</div><div><br></div><b>Bad condition number R_COND = 2.214E-19 (smaller than the machine working precision) </b><br><div><b><br></b></div><div>Please also see the full input here. </div><div><br></div><div>&GLOBAL<br>  PROJECT H2O<br>  RUN_TYPE GEO_OPT<br>  PRINT_LEVEL LOW<br>&END GLOBAL<br>&FORCE_EVAL<br>  METHOD QS<br>  &SUBSYS<br>    &CELL<br>      ABC 25 25 25<br>    &END CELL<br>    &COORD<br></div><div>.......................................</div><div>&END COORD<br>    &KIND H<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-PBE-q1<br>    &END KIND<br>    &KIND O<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-PBE-q6<br>    &END KIND<br>    &KIND C<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-PBE-q4<br>    &END KIND<br>    &KIND N<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-PBE-q5<br>    &END KIND<br><br>  &END SUBSYS<br>  &DFT<br>    BASIS_SET_FILE_NAME BASIS_SETS<br>    POTENTIAL_FILE_NAME POTENTIAL<br>    &QS<br>      EPS_DEFAULT 1.0E-7<br>    &END QS<br>    &MGRID<br>      CUTOFF 200<br>      NGRIDS 4<br>      REL_CUTOFF 30<br>    &END MGRID<br>    &SCF<br>      SCF_GUESS ATOMIC<br>      EPS_SCF 1.0E-05<br>      MAX_SCF 200<br>      &DIAGONALIZATION T<br>        ALGORITHM STANDARD<br>      &END DIAGONALIZATION<br>      &MIXING T<br>        ALPHA 0.5<br>        METHOD PULAY_MIXING<br>        NPULAY 5<br>      &END MIXING<br>      &PRINT<br>        &RESTART OFF<br>        &END RESTART<br>      &END PRINT<br>    &END SCF<br></div><div> &XC<br>      &XC_FUNCTIONAL PBE<br>      &END XC_FUNCTIONAL<br>    &END XC<br>  &END DFT<br>&END FORCE_EVAL<br>&MOTION<br>  &GEO_OPT<br>    TYPE MINIMIZATION<br>    MAX_DR    1.0E-03<br>    MAX_FORCE 1.0E-03<br>    RMS_DR    1.0E-03<br>    RMS_FORCE 1.0E-03<br>    MAX_ITER 200<br>    OPTIMIZER CG<br>    &CG<br>      MAX_STEEP_STEPS  0<br>      RESTART_LIMIT 9.0E-01<br>    &END CG<br>  &END GEO_OPT<br>  &CONSTRAINT<br>    &FIXED_ATOMS<br>      COMPONENTS_TO_FIX XYZ<br>      LIST 1<br>    &END FIXED_ATOMS<br>  &END CONSTRAINT<br>&END MOTION<br></div><div><br></div><div><br></div><div>I look forward in hearing from you all. Thanks in Advance.</div><div><br></div><div>With Regards </div><div>Mithun M </div>

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