<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>
<p></p>
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