<div><br></div><div><br></div>Dear Raghav, <div><br></div><div>Try with this input, it converges in few iterations.</div><div><br></div><div>Regards</div><div>Marcella</div><div><br></div><div><br></div><div><p>&GLOBAL</p>
<p> PROJECT no_gop</p>
<p> RUN_TYPE GEO_OPT</p>
<p> PRINT_LEVEL MEDIUM</p>
<p>&END GLOBAL</p>
<p><br></p>
<p>&FORCE_EVAL</p>
<p> METHOD Quickstep</p>
<p> &DFT</p>
<p> MULTIPLICITY 2</p>
<p> LSD</p>
<p> BASIS_SET_FILE_NAME ${DATA}/BASIS_MOLOPT</p>
<p> POTENTIAL_FILE_NAME ${DATA}/GTH_POTENTIALS</p>
<p> &MGRID</p>
<p> NGRIDS 5</p>
<p> CUTOFF 500</p>
<p> REL_CUTOFF 80</p>
<p> &END</p>
<p> &QS</p>
<p> METHOD GPW</p>
<p> EPS_DEFAULT 1.0E-12</p>
<p> EXTRAPOLATION ASPC</p>
<p> &END</p>
<p> &SCF</p>
<p> SCF_GUESS ATOMIC</p>
<p> MAX_SCF 30</p>
<p> EPS_SCF 1.0E-6</p>
<p> &OT</p>
<p> PRECONDITIONER FULL_ALL</p>
<p> MINIMIZER DIIS</p>
<p>## STEPSIZE 0.1</p>
<p>## N_HISTORY_VEC 16</p>
<p> &END OT</p>
<p> &OUTER_SCF</p>
<p> MAX_SCF 30</p>
<p> EPS_SCF 1.0E-6</p>
<p> &END</p>
<p> &PRINT</p>
<p> &RESTART</p>
<p> &END</p>
<p> &END</p>
<p> &END SCF</p>
<p> &XC</p>
<p> &XC_FUNCTIONAL PBE</p>
<p> &END XC_FUNCTIONAL</p>
<p> &vdW_POTENTIAL</p>
<p> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</p>
<p> &PAIR_POTENTIAL</p>
<p> PARAMETER_FILE_NAME ${DATA}/dftd3.dat</p>
<p> TYPE DFTD3</p>
<p> REFERENCE_FUNCTIONAL PBE</p>
<p> &END PAIR_POTENTIAL</p>
<p> &END vdW_POTENTIAL</p>
<p> &END XC</p>
<p> &POISSON</p>
<p> PERIODIC NONE</p>
<p> POISSON_SOLVER MT</p>
<p> &END</p>
<p> &END DFT</p>
<p><br></p>
<p> &SUBSYS</p>
<p> &CELL</p>
<p> A 20.0 0.0 0.0</p>
<p> B 0.0 20.0 0.0</p>
<p> C 0.0 0.0 20.0</p>
<p> PERIODIC NONE</p>
<p> &END CELL</p>
<p> &TOPOLOGY</p>
<p> COORD_FILE_FORMAT XYZ</p>
<p> COORD_FILE_NAME no.xyz</p>
<p> &END TOPOLOGY</p>
<p> &KIND N</p>
<p> BASIS_SET TZV2P-MOLOPT-GTH</p>
<p> POTENTIAL GTH-PBE-q5</p>
<p> &END KIND</p>
<p> &KIND O</p>
<p> BASIS_SET TZV2P-MOLOPT-GTH</p>
<p> POTENTIAL GTH-PBE-q6</p>
<p> &END KIND</p>
<p> &END SUBSYS</p>
<p>&END FORCE_EVAL</p>
<p><br></p>
<p>&MOTION</p>
<p><br></p>
<p><br></p>
<p> &GEO_OPT</p>
<p> TYPE MINIMIZATION</p>
<p> MAX_DR 5.0E-04</p>
<p> MAX_FORCE 5.0E-04</p>
<p> RMS_DR 5.0E-04</p>
<p> RMS_FORCE 5.0E-04</p>
<p> MAX_ITER 1000</p>
<p> OPTIMIZER BFGS</p>
<p> # &BFGS</p>
<p> # RESTART_FILE_NAME ${projname}-BFGS.Hessian</p>
<p> # RESTART_HESSIAN</p>
<p> # &END BFGS</p>
<p> &END GEO_OPT</p>
<p>&END MOTION</p><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, May 23, 2022 at 9:13:09 PM UTC+2 Raghav 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>Dear Cp2k experts,</div><div><br></div><div>I am doing a simple geometry optimization of NO molecule. The geometry optimization appears to be too-slow and the SCF is also not converging in 300 steps at many places. <br></div><div><br></div><div>Something looks odd as this shouldn't be the case for a simple gas-phase geometry optimization of just one molecule. I am not sure if something is wrong with my input file or is it because NO is an open-shell molecule? I have attached my input, topology ad output file. <br></div><div><br></div><div>Looking forward to some help and responses.<br></div><div><br></div><div>Best Regards,</div><div>Raghav<br></div></blockquote></div>
<p></p>
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