Dear cp2k users,<div> </div><div>I am a very new user of cp2k and am trying to run a QM/MM calc of a molecule (QM part) containing 90 C atoms and 48 H atoms placed on a 3-layered Au (contains 614 Au atoms) surface (MM part). After each time after the 3rd step, the system does not converge and shows an inner SCF loop. With that it shows, " GEOMETRY wrong or EMAX_SPLINE too small! " </div><div>Please, help assist me in solving the error.</div><div>I am attaching input in text format as well as in file format.</div><div> </div><div>&GLOBAL PROJECT Au-sf-s-grap-6-h-2 RUN_TYPE md &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 1000 TEMPERATURE 300.0 TIMESTEP 5.0 &END MD &CONSTRAINT &FIXED_ATOMS COMPONENTS_TO_FIX XYZ ! Fix all components (X, Y, Z) of the selected atoms LIST 1..614 &END FIXED_ATOMS &END CONSTRAINT &END MOTION &FORCE_EVAL METHOD QMMM &DFT BASIS_SET_FILE_NAME /home/administrator/software/cp2k-2024.1/data/BASIS_MOLOPT POTENTIAL_FILE_NAME /home/administrator/software/cp2k-2024.1/data/GTH_POTENTIALS &MGRID COMMENSURATE CUTOFF 300 &END MGRID &QS &END QS &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-2 MAX_SCF 50 &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &MM &FORCEFIELD ! Set up a force_field for the classical calculations &SPLINE EPS_SPLINE 1.E-2 ! Parameters to set up the splines used in the nonboned interactions EMAX_SPLINE 10 ! Maximum value of the potential up to which splines will be constructed RCUT_NB [angstrom] 10 ! Cutoff radius for nonbonded interactions &END SPLINE &BOND ATOMS C C K 0. R0 1.54 &END BOND &BOND ATOMS C C K 0. R0 1.33 &END BOND &BOND ATOMS C H K 0. R0 1.07 &END BOND &CHARGE ATOM Au CHARGE 0.0 &END CHARGE &CHARGE ATOM C CHARGE 0.0 &END CHARGE &CHARGE ATOM H CHARGE 0.0 &END CHARGE &NONBONDED &LENNARD-JONES ATOMS C C EPSILON 33.0 RCUT 10.0 SIGMA 3.4 &END LENNARD-JONES &LENNARD-JONES ATOMS C H EPSILON 24.0 RCUT 10.0 SIGMA 3.02 &END LENNARD-JONES &LENNARD-JONES ATOMS H H EPSILON 17.0 RCUT 10.0 SIGMA 2.6 &END LENNARD-JONES &LENNARD-JONES ATOMS Au C EPSILON 147.0 RCUT 10.0 SIGMA 2.9 &END LENNARD-JONES &LENNARD-JONES ATOMS Au H EPSILON 6.0 RCUT 10.0 SIGMA 3.7 &END LENNARD-JONES ! This section specifies the input parameters for NON-BONDED interactions &EAM ! This section specifies the input parameters for EAM potential type atoms Au Au PARM_FILE_NAME /home/administrator/software/cp2k-2024.1/tests/Fist/EAM_LIB/Au.pot &END EAM &END NONBONDED &END FORCEFIELD &POISSON PERIODIC XYZ # Periodic boundary conditions in all directions POISSON_SOLVER PERIODIC &EWALD GMAX 25 25 25 &END EWALD &END POISSON &END MM &QMMM NOCOMPATIBILITY &CELL ABC 48.81966 38.34409 50.0000 ALPHA_BETA_GAMMA 90 90 90 PERIODIC XYZ &END CELL &IMAGE_CHARGE DETERM_COEFF ITERATIVE MM_ATOM_LIST 1..614 &END IMAGE_CHARGE &PRINT &IMAGE_CHARGE_INFO &END IMAGE_CHARGE_INFO &END PRINT &QM_KIND C MM_INDEX 615..704 &END QM_KIND &QM_KIND H MM_INDEX 705..752 &END QM_KIND &END QMMM &SUBSYS &CELL ABC 48.81966 38.34409 50.0000 ALPHA_BETA_GAMMA 90 90 90 PERIODIC XYZ &END CELL &KIND C BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &TOPOLOGY COORDINATE XYZ COORD_FILE_NAME ./Au-sf-s-Au-apex-grap-6-h-2-cp2k-new.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL </div><div> </div><div> </div><div>—</div><div>Aditya Barman Research Scholar, Department of Chemistry, Manipal University Jaipur </div><div> </div><div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/2322c949-ed3c-4109-8ed1-517f2ada3b0en%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/2322c949-ed3c-4109-8ed1-517f2ada3b0en%40googlegroups.com</a>.