Hello<div><br /></div><div>The tilmestep of 5 fs is far too large to provide a reasonable integration of the equations of motion. 0.5 fs is an appropriate value.</div><div>The SCF convergence tolerance (EPS_SCF) of 0.01 is not good enough, which means that the forces are going to be very inaccurate. 1.E-6 is a commonly used value.</div><div><br /></div><div>Regards</div><div>Marcella</div><div><br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, August 31, 2024 at 9:57:26 PM UTC+2 atomic...@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;">Dear cp2k users,<div><br></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, " <b>GEOMETRY wrong or EMAX_SPLINE too small! </b>" </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><br></div><div>&GLOBAL<br> PROJECT Au-sf-s-grap-6-h-2<br> RUN_TYPE md<br>&END GLOBAL<br><br>&MOTION<br> &MD<br> ENSEMBLE NVE<br> STEPS 1000<br> TEMPERATURE 300.0<br> TIMESTEP 5.0<br> &END MD<br> &CONSTRAINT <br> &FIXED_ATOMS<br> COMPONENTS_TO_FIX XYZ ! Fix all components (X, Y, Z) of the selected atoms<br> LIST 1..614 <br> &END FIXED_ATOMS<br> &END CONSTRAINT <br>&END MOTION<br><br>&FORCE_EVAL<br> METHOD QMMM<br> &DFT<br> BASIS_SET_FILE_NAME /home/administrator/software/cp2k-2024.1/data/BASIS_MOLOPT<br> POTENTIAL_FILE_NAME /home/administrator/software/cp2k-2024.1/data/GTH_POTENTIALS<br> &MGRID<br> COMMENSURATE<br> CUTOFF 300<br> &END MGRID<br> &QS<br> &END QS<br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-2<br> MAX_SCF 50<br> <br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br> &MM<br> &FORCEFIELD ! Set up a force_field for the classical calculations<br> &SPLINE<br> EPS_SPLINE 1.E-2 ! Parameters to set up the splines used in the nonboned interactions<br> EMAX_SPLINE 10 ! Maximum value of the potential up to which splines will be constructed<br> RCUT_NB [angstrom] 10 ! Cutoff radius for nonbonded interactions<br> &END SPLINE<br> &BOND<br> ATOMS C C<br> K 0.<br> R0 1.54<br> &END BOND<br> &BOND<br> ATOMS C C<br> K 0.<br> R0 1.33<br> &END BOND<br> &BOND<br> ATOMS C H<br> K 0.<br> R0 1.07<br> &END BOND<br> &CHARGE<br> ATOM Au<br> CHARGE 0.0<br> &END CHARGE<br> &CHARGE<br> ATOM C<br> CHARGE 0.0<br> &END CHARGE<br> &CHARGE<br> ATOM H<br> CHARGE 0.0<br> &END CHARGE<br> &NONBONDED<br> &LENNARD-JONES<br> ATOMS C C<br> EPSILON 33.0<br> RCUT 10.0<br> SIGMA 3.4<br> &END LENNARD-JONES<br> &LENNARD-JONES<br> ATOMS C H<br> EPSILON 24.0<br> RCUT 10.0<br> SIGMA 3.02<br> &END LENNARD-JONES<br> &LENNARD-JONES<br> ATOMS H H<br> EPSILON 17.0<br> RCUT 10.0<br> SIGMA 2.6<br> &END LENNARD-JONES<br> &LENNARD-JONES<br> ATOMS Au C<br> EPSILON 147.0<br> RCUT 10.0<br> SIGMA 2.9<br> &END LENNARD-JONES<br> &LENNARD-JONES<br> ATOMS Au H<br> EPSILON 6.0<br> RCUT 10.0<br> SIGMA 3.7<br> &END LENNARD-JONES<span style="white-space:pre"> </span>! This section specifies the input parameters for NON-BONDED interactions<br> &EAM<span style="white-space:pre"> </span>! This section specifies the input parameters for EAM potential type<br> atoms Au Au<br> PARM_FILE_NAME /home/administrator/software/cp2k-2024.1/tests/Fist/EAM_LIB/Au.pot<br> &END EAM<br> &END NONBONDED<br> &END FORCEFIELD<br> &POISSON<br> PERIODIC XYZ # Periodic boundary conditions in all directions<br> POISSON_SOLVER PERIODIC<br> &EWALD<br> GMAX 25 25 25<br> &END EWALD<br> &END POISSON<br> <br> &END MM<br> &QMMM<br> NOCOMPATIBILITY<br> &CELL<br> ABC 48.81966 38.34409 50.0000<br> ALPHA_BETA_GAMMA 90 90 90<br> PERIODIC XYZ <br> &END CELL<br> &IMAGE_CHARGE<br> DETERM_COEFF ITERATIVE<br> MM_ATOM_LIST 1..614<br> &END IMAGE_CHARGE<br> &PRINT<br> &IMAGE_CHARGE_INFO<br> &END IMAGE_CHARGE_INFO<br> &END PRINT<br> &QM_KIND C<br> MM_INDEX 615..704<br> &END QM_KIND<br> &QM_KIND H<br> MM_INDEX 705..752<br> &END QM_KIND<br> &END QMMM<br> &SUBSYS<br> &CELL<br> ABC 48.81966 38.34409 50.0000<br> ALPHA_BETA_GAMMA 90 90 90<br> PERIODIC XYZ <br> &END CELL<br> &KIND C<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND H<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q1<br> &END KIND<br> &TOPOLOGY<br> COORDINATE XYZ<br> COORD_FILE_NAME ./Au-sf-s-Au-apex-grap-6-h-2-cp2k-new.xyz <br> &END TOPOLOGY<br> &END SUBSYS<br>&END FORCE_EVAL<br></div><div><br></div><div><br></div><div><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">—</span></div><div><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">Aditya Barman </span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">Research Scholar,</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">Department of Chemistry,</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">Manipal University Jaipur</span><br></div><div><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br></span></div><div><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br></span></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> 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>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/8e48f586-c16c-4edd-a254-f7e82b28e4edn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/8e48f586-c16c-4edd-a254-f7e82b28e4edn%40googlegroups.com</a>.<br />