Hi ...<div><br /></div><div>How bad is the convergence? You might need smearing of the occupation number and a smaller alpha parameter in the density mixing. </div><div>Regards</div><div>marcella <br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, January 30, 2025 at 5:24:09 PM UTC+1 rishikant...@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><p><strong>Dear CP2K Users,</strong></p><p>I am running a <strong>geometry optimization for a molecule adsorption system with vacuum along the y-axis</strong>, but I am struggling to achieve <strong>electronic SCF convergence even after 1000 iterations</strong>. I would appreciate any suggestions on improving the convergence.</p><p>Below is my input script:</p></div>&GLOBAL<br>   PRINT_LEVEL  MEDIUM<br>   PROJECT_NAME mol_absorp_OPT<br>   RUN_TYPE  GEO_OPT<br>   EXTENDED_FFT_LENGTHS T<br>&END GLOBAL<br><br>&FORCE_EVAL<br>  METHOD  QS<br>  &DFT<br>    UKS .FALSE. <br>    BASIS_SET_FILE_NAME BASIS_MOLOPT<br>    POTENTIAL_FILE_NAME POTENTIAL <br>    &MGRID<br>      NGRIDS 4<br>      CUTOFF 600<br>      REL_CUTOFF 60<br>    &END MGRID<br>    &QS<br>      METHOD GPW<br>      EPS_DEFAULT 1.000E-12<br>    &END QS<br>    &POISSON<br>      PERIODIC XZ<br>      PSOLVER MT<br>    &END POISSON<br>    &SCF<br>      &DIAGONALIZATION ON<br>      &END DIAGONALIZATION<br>      &MIXING<br>        ALPHA 0.5<br>        METHOD PULAY_MIXING<br>        NBROYDEN 8<br>      &END MIXING<br>      EPS_SCF 1.0E-5<br>      SCF_GUESS ATOMIC<br>      MAX_SCF  5000<br>      ADDED_MOS 100<br>    &END SCF<br>    &XC<br>      &XC_FUNCTIONAL<br>         &PBE<br>         &END PBE<br>      &END XC_FUNCTIONAL<br>      &VDW_POTENTIAL<br>         POTENTIAL_TYPE PAIR_POTENTIAL <br>         &PAIR_POTENTIAL<br>            PARAMETER_FILE_NAME dftd3.dat<br>            TYPE DFTD3<br>            REFERENCE_FUNCTIONAL PBE<br>            R_CUTOFF [angstrom] 16<br>         &END<br>      &END VDW_POTENTIAL<br>    &END XC<br>    &PRINT<br>      &MULLIKEN OFF<br>      &END<br>      &HIRSHFELD OFF<br>      &END<br>    &END PRINT<br>  &END DFT<br>  &SUBSYS<br>    &CELL<br>      A   24.8975601196000014    0.0000000000000000    0.0000000000000000<br>      B   0.0000000000000000    55.6124382018999981    0.0000000000000000<br>      C   0.0000000000000000     0.0000000000000000   24.9615383147999985<br>      PERIODIC  XZ<br>    &END CELL<br>    &TOPOLOGY<br>      COORD_FILE_NAME ABC.xyz<br>      COORD_FILE_FORMAT XYZ<br>    &END<br>    &KIND  Cs<br>      BASIS_SET DZVP-MOLOPT-SR-GTH <br>      POTENTIAL GTH-PBE-q9 <br>    &END KIND<br>    &KIND Pb<br>      BASIS_SET DZVP-MOLOPT-SR-GTH <br>      POTENTIAL GTH-PBE-q4<br>    &END KIND<br>    &KIND Br <br>      BASIS_SET  DZVP-MOLOPT-SR-GTH <br>      POTENTIAL  GTH-PBE-q7<br>    &END KIND<br>    &KIND C<br>      BASIS_SET DZVP-MOLOPT-GTH<br>      POTENTIAL GTH-PBE-q4<br>    &END KIND<br>    &KIND N<br>     BASIS_SET DZVP-MOLOPT-GTH<br>     POTENTIAL GTH-PBE-q5<br>    &END KIND<br>    &KIND H<br>     BASIS_SET DZVP-MOLOPT-GTH<br>     POTENTIAL GTH-PBE-q1<br>    &END KIND<br>  &END SUBSYS<br>&END FORCE_EVAL<br><br>&MOTION<br> &GEO_OPT<br>   OPTIMIZER BFGS<br>   MAX_ITER 500<br>   MAX_DR [bohr] 0.01<br>   MAX_FORCE [hartree*bohr^-1] 0.01<br>   RMS_DR [bohr] 0.01<br>   RMS_FORCE [hartree*bohr^-1] 0.01<br> &END GEO_OPT<br><br> &CONSTRAINT<br>   &FIXED_ATOMS<br>     LIST 1 2 3 4 5 6 10 11 12 13 14 15 .........................<br>   &END FIXED_ATOMS<br> &END CONSTRAINT<br><br> &PRINT<br>   &TRAJECTORY<br>     &EACH<br>       GEO_OPT 5<br>     &END EACH<br>     FORMAT XYZ<br>   &END TRAJECTORY<br>   &VELOCITIES OFF  <br>   &END VELOCITIES<br>   &FORCES ON      <br>   &END FORCES<br>   &RESTART<br>     BACKUP_COPIES 1<br>     &EACH<br>       GEO_OPT 10<br>     &END EACH<br>   &END RESTART<br> &END PRINT<br>&END MOTION</blockquote></div>

<p></p>

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