Hi<div>My name is Sergio Tavares from UFRJ (Federal University of Rio de Janeiro).</div><div><br /></div><div>I am running a calculation for a molecule in a dielectric cavity (chloroform). I am observing some weird jumps for the potential energy of the molecule (especially for the polarization energy. The alpha+gamma, beta are from this work: Generalized molecular solvation in non-aqueous solutions by a single parameter</div>implicit solvation scheme.<div><br /></div><div>So far I tested three timestep values (1 fs, 0.8 fs and 0.5 fs). The energy jumps still persist (figure in attachment). Furthermore, as I vary the simulation box, a large jump occurs for some lengths (figure in attachment).</div><div><br /></div><div>Here is the input:</div><div>&FORCE_EVAL<br /> METHOD QS<br /><br /> &DFT<br /> CHARGE 0<br /> MULTIPLICITY 1<br /> BASIS_SET_FILE_NAME /home/sergio/Desktop/pseudopotenciais/BASIS_SET_CP2K<br /> POTENTIAL_FILE_NAME /home/sergio/Desktop/pseudopotenciais/PSEUDOTENTIAL_CP2K<br /> WFN_RESTART_FILE_NAME 20-deoxyphorbol_1fs<br /> &QS<br /> METHOD GPW<br /> &END QS<br /> &XC<br /> &XC_FUNCTIONAL PBE<br /> &END XC_FUNCTIONAL<br /> &VDW_POTENTIAL<br /> POTENTIAL_TYPE PAIR_POTENTIAL<br /> &PAIR_POTENTIAL<br /> TYPE DFTD3(BJ)<br /> PARAMETER_FILE_NAME /home/sergio/Desktop/pseudopotenciais/dftd3.dat<br /> REFERENCE_FUNCTIONAL PBE<br /> CALCULATE_C9_TERM T<br /> &END PAIR_POTENTIAL<br /> &END VDW_POTENTIAL<br /> &END XC<br /><br /> &SCCS ON<br /> ALPHA [N*m^-1] 5.0<br /> BETA [GPa] -0.5<br /> DELTA_RHO 2.0E-5<br /> DERIVATIVE_METHOD cd7<br /> EPS_SCCS 1.0E-7<br /> GAMMA [mN/m] 32.7<br /> EPS_SCF 0.01<br /> MAX_ITER 800<br /> METHOD ANDREUSSI<br /> MIXING 0.6<br /> RELATIVE_PERMITTIVITY 4.81<br /> &ANDREUSSI<br /> RHO_MAX 0.001360<br /> RHO_MIN 0.000184<br /> &END ANDREUSSI<br /> &END SCCS<br /><br /> &MGRID<br /> CUTOFF 600<br /> REL_CUTOFF 60<br /> &END MGRID<br /><br /> &SCF<br /> IGNORE_CONVERGENCE_FAILURE T<br /> EPS_SCF 1.0E-5<br /> MAX_SCF 10<br /> SCF_GUESS RESTART<br /> &OT T<br /> MINIMIZER DIIS<br /> PRECONDITIONER FULL_ALL<br /> SAFE_DIIS T<br /> &END OT<br /> &OUTER_SCF T<br /> EPS_SCF 1E-05<br /> MAX_SCF 20<br /> &END OUTER_SCF<br /> &END SCF<br /> &PRINT<br /> &END PRINT<br /><br /> &POISSON<br /> PERIODIC NONE<br /> POISSON_SOLVER MULTIPOLE<br /> &END POISSON<br /><br /> &END DFT<br /><br /> &SUBSYS<br /> &CELL ! box size<br /> ABC [angstrom] 25.00000 25.00000 25.00000<br /> PERIODIC NONE<br /> &END CELL<br /> &TOPOLOGY<br /> COORD_FILE_NAME 20-deoxyphorbol.xyz<br /> COORD_FILE_FORMAT XYZ<br /> &END TOPOLOGY<br /> &KIND O<br /> BASIS_SET TZVP-MOLOPT-PBE-GTH-q6<br /> POTENTIAL GTH-PBE-q6<br /> &END KIND<br /> &KIND C<br /> BASIS_SET TZVP-MOLOPT-PBE-GTH-q4<br /> POTENTIAL GTH-PBE-q4<br /> &END KIND<br /> &KIND Cl<br /> BASIS_SET TZVP-MOLOPT-PBE-GTH-q7<br /> POTENTIAL GTH-PBE-q7<br /> &END KIND<br /> &KIND H<br /> BASIS_SET TZVP-MOLOPT-PBE-GTH-q1<br /> POTENTIAL GTH-PBE-q1<br /> &END KIND<br /> &END SUBSYS<br /><br />&END FORCE_EVAL<br /><br />&GLOBAL<br /> PRINT_LEVEL MEDIUM !(or SILENT/LOW/HIGH/…)<br /> PROJECT_NAME 20-deoxyphorbol_1fs<br /> RUN_TYPE MD<br /> WALLTIME 10000000000<br />&END GLOBAL<br /><br />&MOTION<br /> &MD<br /> ENSEMBLE NVT<br /> STEPS 2000<br /> TEMPERATURE 300<br /> TIMESTEP 1.0<br /> &THERMOSTAT<br /> TYPE NOSE<br /> &NOSE<br /> TIMECON 100<br /> &END NOSE<br /> &END THERMOSTAT<br /> &END MD<br />&END MOTION</div><div><br /></div><div>I would appreciate if anyone could give an insight about this problem. </div>
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