Hi ...<div><br /></div><div>Ni should be ferromagnetic, isn't it?</div><div>You should properly initialise the atomic magnetisation and set the right multiplicity, I guess.</div><div>Regards</div><div>Marcella</div><div><br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, June 19, 2025 at 11:06:25 PM UTC+2 ghthd...@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;"><p>Hi CP2K users,</p>
<p>I am currently trying to optimize Ni nanoparticles consisting of several hundred atoms. However, I’m encountering convergence issues—while similar calculations for other metals converge smoothly using the same settings, Ni does not.</p>
<p>I have tried enabling spin-polarization and increasing the electronic temperature up to 2000 K, but the system still fails to converge.</p>
<p>Has anyone experienced similar issues with Ni systems or have any suggestions on how to address this? I am attaching the sample input file I used.</p><p>! **** Generic parameters<br>! *** Project name<br>@SET PNAME Ni147<br><br>! *** Run type<br>@SET RUNTYPE Geo_Opt<br><br>! *** Cell periodicity settings<br>@SET PERIODICITY XYZ<br><br>! *** PATH for basis set and potentials<br>@SET PPATH /global/u1/h/hochang/CP2K<br><br>@SET CONVERGENCE 1.0E-6<br><br>&GLOBAL<br> PROJECT ${PNAME}<br> IOLEVEL LOW<br> PREFERRED_FFT_LIBRARY FFTW<br> RUN_TYPE ${RUNTYPE}<br>! WALLTIME 13500<br>&END GLOBAL<br><br>&MOTION<br> &GEO_OPT<br> OPTIMIZER LBFGS<br> MAX_ITER 1000<br> &END GEO_OPT<br><br> &PRINT<br> &RESTART SILENT<br> &END RESTART<br> &END PRINT<br> &END MOTION<br><br>&FORCE_EVAL<br> METHOD Quickstep<br> STRESS_TENSOR ANALYTICAL<br><br> ! *** Wave function settings<br> &DFT<br> ! ** PATH for potentials<br> POTENTIAL_FILE_NAME ${PPATH}/POTENTIAL<br> BASIS_SET_FILE_NAME ${PPATH}/BASIS_MOLOPT<br><br> WFN_RESTART_FILE_NAME ${PNAME}-RESTART.wfn<br> UKS T<br> CHARGE 0<br><br> ! ** Wave function optimization<br> &SCF<br> SCF_GUESS RESTART<br> EPS_SCF ${CONVERGENCE}<br> MAX_SCF 100<br> ADDED_MOS 200<br> CHOLESKY INVERSE<br> &DIAGONALIZATION T<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &SMEAR T<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE 2000<br> &END SMEAR<br> &MIXING T<br> METHOD BROYDEN_MIXING<br> ALPHA 0.1<br> BETA 1.5<br> NBUFFER 8<br> &END MIXING<br> &PRINT<br> &RESTART SILENT<br> BACKUP_COPIES 0<br> &END RESTART<br> &RESTART_HISTORY SILENT<br> BACKUP_COPIES 0<br> &END RESTART_HISTORY<br> &END PRINT<br> &END SCF<br><br> &QS<br> METHOD GPW<br> EPS_DEFAULT 1.0E-12<br> EPS_PGF_ORB 1.0E-05<br> EXTRAPOLATION PS<br> &END QS<br><br> &MGRID<br> CUTOFF 500<br> NGRIDS 5<br> REL_CUTOFF 50 <br> &END MGRID<br><br> &XC<br> DENSITY_CUTOFF 1.0E-10<br> GRADIENT_CUTOFF 1.0E-10<br> TAU_CUTOFF 1.0E-10<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br><br># &POISSON<br># POISSON_SOLVER NONE<br># PERIODIC NONE<br># &EWALD<br># EWALD_ACCURACY 9.9999999999999995E-07<br># &END EWALD<br># &END POISSON<br> &END DFT<br> &SUBSYS<br> &CELL<br> A 35.00E+00 0.000E+00 0.000E+00<br> B 0.000E+00 35.00E+00 0.000E+00<br> C 0.000E+00 0.000E+00 35.00E+00<br> PERIODIC NONE<br> &END CELL<br> &COORD<br> @include 'coord.inc'<br> &END COORD<br> &KIND Ni<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q18<br> &END KIND<br> &END SUBSYS<br> &END FORCE_EVAL</p>
<p>Thank you in advance for your help,<br>
Hochang</p></blockquote></div>
<p></p>
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