<p>Hello CP2K community,</p>
<p>I’m using CP2K together with a minima-hopping (MH) workflow to search for low-energy adsorption geometries of CO on metal clusters.</p><p>Even when I start with a CO, many MH-relaxed minima end up with C and O dissociated and adsorbed separately. This is problematic for screening workflows where I want intact CO adsorption geometries.</p><p>
</p><p>If anyone has a recommended CP2K/MH input showing a safe/standard way to constrain bonds or to treat small molecules as rigid during MH, I’d be very grateful.<br />Below is my example input file for these types of calculations.</p><p>Thank you in advance,</p><p>Hochang</p><p>&GLOBAL<br /> PROJECT_NAME Ag147_minhop<br /> PROGRAM_NAME SWARM<br /> RUN_TYPE NONE<br />&END GLOBAL<br /><br />&SWARM<br /> BEHAVIOR GLOBAL_OPT<br /> NUMBER_OF_WORKERS 21<br /> MAX_ITER 50000<br /> &GLOBAL_OPT<br /> #E_TARGET -0.028421532<br /> #E_TARGET -0.397492331<br /> #E_TARGET -0.173928427<br /> METHOD MINIMA_HOPPING<br /> &HISTORY<br /> ENERGY_PRECISION 1.0e-5<br /> FINGERPRINT_PRECISION 1.0e-2<br /> &END HISTORY<br /> &END GLOBAL_OPT<br />&END SWARM<br /><br />&MOTION<br /> &PRINT ! IO is expensive, turning everything off<br /> &RESTART OFF<br /> &END RESTART<br /> &RESTART_HISTORY OFF<br /> &END RESTART_HISTORY<br /> &TRAJECTORY<br /> !ADD_LAST NUMERIC<br /> &EACH<br /> GEO_OPT -1<br /> MD -1<br /> &END EACH<br /> &END TRAJECTORY<br /> &END PRINT<br /><br /> &MD<br /> ENSEMBLE NVE<br /> STEPS 1000<br /> TIMESTEP 0.5<br /><br /> &VELOCITY_SOFTENING<br /> STEPS 20<br /> ALPHA 1.0<br /> DELTA 0.01<br /> &END VELOCITY_SOFTENING<br /><br /> &PRINT<br /> &ENERGY OFF<br /> &END ENERGY<br /> &CENTER_OF_MASS OFF<br /> &END CENTER_OF_MASS<br /> &COEFFICIENTS OFF<br /> &END COEFFICIENTS<br /> &PROGRAM_RUN_INFO OFF<br /> &END PROGRAM_RUN_INFO<br /> &ROTATIONAL_INFO OFF<br /> &END ROTATIONAL_INFO<br /> &SHELL_ENERGY OFF<br /> &END SHELL_ENERGY<br /> &TEMP_KIND OFF<br /> &END TEMP_KIND<br /> &TEMP_SHELL_KIND OFF<br /> &END TEMP_SHELL_KIND<br /> FORCE_LAST .TRUE.<br /> &END PRINT<br /> &END MD<br /><br /> &GEO_OPT<br /> OPTIMIZER CG<br /> MAX_ITER 300<br /> &CG<br /> MAX_STEEP_STEPS 3<br /> &LINE_SEARCH<br /> &GOLD<br /> INITIAL_STEP 1.0e-2<br /> &END GOLD<br /> &END LINE_SEARCH<br /> &END CG<br /> &BFGS<br /> TRUST_RADIUS [angstrom] 0.1<br /> USE_RAT_FUN_OPT ! otherwise LJ particle sth. get too close.<br /> &RESTART OFF<br /> &END RESTART<br /> &END BFGS<br /> &PRINT<br /> &PROGRAM_RUN_INFO OFF<br /> &END PROGRAM_RUN_INFO<br /> &END PRINT<br /> &END GEO_OPT<br /><br />&END MOTION<br /><br />&FORCE_EVAL<br /> &PRINT<br /> &DISTRIBUTION OFF<br /> &END DISTRIBUTION<br /> &DISTRIBUTION1D OFF<br /> &END DISTRIBUTION1D<br /> &DISTRIBUTION2D OFF<br /> &END DISTRIBUTION2D<br /> &FORCES OFF<br /> &END FORCES<br /> &GRID_INFORMATION OFF<br /> &END GRID_INFORMATION<br /> &PROGRAM_RUN_INFO OFF<br /> &END PROGRAM_RUN_INFO<br /> &STRESS_TENSOR OFF<br /> &END STRESS_TENSOR<br /> &TOTAL_NUMBERS OFF<br /> &END TOTAL_NUMBERS<br /> &END PRINT<br /><br /> METHOD FIST<br /> &MM<br /> &FORCEFIELD<br /> IGNORE_MISSING_CRITICAL_PARAMS T<br /> &SPLINE<br /> EPS_SPLINE 1.0E-5<br /> EMAX_SPLINE 10000<br /> &END SPLINE<br /> &BOND<br /> ATOMS C O<br /> KIND HARMONIC<br /> R0 [angstrom] 1.13 ! equilibrium distance in angstrom<br /> K [angstrom^-2kcalmol] 2670 ! force constant (units: energy/(length^2))<br /> &END BOND<br /> &NONBONDED<br /> &EAM<br /> ATOMS Ag Ag<br /> PARM_FILE_NAME /global/u1/h/hochang/CP2K/Ag.pot<br /> &END EAM<br /> &LENNARD-JONES<br /> ATOMS Ag C<br /> EPSILON [kcalmol] 0.15 ! placeholder: replace with literature or mixed value<br /> SIGMA 2.95<br /> RCUT [angstrom] 11.4<br /> &END LENNARD-JONES<br /> &LENNARD-JONES<br /> ATOMS Ag O<br /> EPSILON [kcalmol] 0.12 ! placeholder: replace with literature or mixed value<br /> SIGMA 2.8<br /> RCUT [angstrom] 11.4<br /> &END LENNARD-JONES<br /> &LENNARD-JONES<br /> atoms C C<br /> EPSILON [kcalmol] 0.08<br /> SIGMA [angstrom] 3.05<br /> RCUT [angstrom] 11.4<br /> &END LENNARD-JONES<br /> &LENNARD-JONES<br /> atoms O O<br /> EPSILON [kcalmol] 0.08<br /> SIGMA [angstrom] 3.02<br /> RCUT [angstrom] 11.4<br /> &END LENNARD-JONES<br /> &END NONBONDED<br /> &CHARGE<br /> ATOM Ag<br /> CHARGE 0.0<br /> &END CHARGE<br /> &CHARGE<br /> ATOM C<br /> CHARGE 0.0<br /> &END CHARGE<br /> &CHARGE<br /> ATOM O<br /> CHARGE 0.0<br /> &END CHARGE<br /> &END FORCEFIELD<br /> &NEIGHBOR_LISTS<br /> GEO_CHECK OFF<br /> &END NEIGHBOR_LISTS<br /> &POISSON<br /> PERIODIC NONE<br /> POISSON_SOLVER ANALYTIC<br /> &EWALD<br /> EWALD_TYPE none<br /> &END EWALD<br /> &END POISSON<br /> &PRINT<br /> &DERIVATIVES OFF<br /> &END DERIVATIVES<br /> &DIPOLE OFF<br /> &END DIPOLE<br /> &EWALD_INFO OFF<br /> &END EWALD_INFO<br /> &FF_INFO OFF<br /> &END FF_INFO<br /> &FF_PARAMETER_FILE OFF<br /> &END FF_PARAMETER_FILE<br /> &ITER_INFO OFF<br /> &END ITER_INFO<br /> &NEIGHBOR_LISTS OFF<br /> &END NEIGHBOR_LISTS<br /> &PROGRAM_BANNER OFF<br /> &END PROGRAM_BANNER<br /> &PROGRAM_RUN_INFO OFF<br /> &END PROGRAM_RUN_INFO<br /> &SUBCELL OFF<br /> &END SUBCELL<br /> &END PRINT<br /> &END MM<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 /><br /> &TOPOLOGY<br /> CONNECTIVITY OFF<br /> &END TOPOLOGY<br /><br /> &KIND Ag<br /> ELEMENT Ag<br /> MASS 107.8682<br /># BASIS_SET DZVP-MOLOPT-SR-GTH<br /># POTENTIAL GTH-PBE-q11<br /> &END KIND<br /> &KIND C<br /> ELEMENT C<br /> MASS 12.011<br /># BASIS_SET DZVP-MOLOPT-SR-GTH<br /># POTENTIAL GTH-PBE-q4<br /> &END KIND<br /> &KIND O<br /> ELEMENT O<br /> MASS 15.999<br /># BASIS_SET DZVP-MOLOPT-SR-GTH<br /># POTENTIAL GTH-PBE-q6<br /> &END KIND<br /> &END SUBSYS<br /> &END FORCE_EVAL<br /><br /></p>
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