<div dir="ltr">Hi All, I am trying to run an AIMD simulations for an interface. I got "CPASSERT failed" error while running the simulation. Attached in the input file for the simulations. &GLOBAL ! the project name is made part of most output files... useful to keep order PROJECT GLASS ! various runtypes (energy, geo_opt, etc.) available. RUN_TYPE MD PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL ! the electronic structure part of CP2K is named Quickstep &PRINT ! To print forces &FORCES &END &END STRESS_TENSOR ANALYTICAL METHOD QUICKSTEP &DFT ! basis sets and pseudopotential files can be found in cp2k/data BASIS_SET_FILE_NAME /home/adive/Software/CP2K/cp2k-4.1/data/BASIS_MOLOPT POTENTIAL_FILE_NAME /home/adive/Software/CP2K/cp2k-4.1/data/GTH_POTENTIALS ! Charge and multiplicity CHARGE 0 MULTIPLICITY 1 &MGRID ! PW cutoff ... depends on the element (basis) too small cutoffs lead to the eggbox effect. ! certain calculations (e.g. geometry optimization, vibrational frequencies, ! NPT and cell optimizations, need higher cutoffs) CUTOFF 600 &END MGRID &QS ! use the GPW method (i.e. pseudopotential based calculations with the Gaussian and Plane Waves scheme). METHOD GPW ! default threshold for numerics ~ roughly numerical accuracy of the total energy per electron, ! sets reasonable values for all other thresholds. EPS_DEFAULT 1.0E-5 ! used for MD, the method used to generate the initial guess. EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 3 &END &PRINT ! at the end of the SCF procedure generate cube files of the density &E_DENSITY_CUBE ON &END E_DENSITY_CUBE &END &SCF EPS_SCF 1.0E-5 EPS_SCF_HIST 1.0E-5 SCF_GUESS RANDOM MAX_SCF 100 &OT PRECONDITIONER FULL_KINETIC MINIMIZER CG &END OT &OUTER_SCF EPS_SCF 1.0E-5 MAX_SCF 50 OPTIMIZER SD &END OUTER_SCF &PRINT &END PRINT &END SCF ! specify the exchange and correlation treatment &XC ! use a LDA functional &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT ! description of the system &SUBSYS &CELL ABC 33.273 33.273 33.273 PERIODIC XY SYMMETRY CUBIC &END # ! unit cells that are orthorhombic are more efficient with CP2K ! atom coordinates can be in the &COORD section, ! or provided as an external file. &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME Interface.xyz &END ! Description of basis sets and pseudo potentials for each element &KIND Na ELEMENT Na BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q9 &END KIND &KIND Si ELEMENT Si BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND S ELEMENT S BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND NP ELEMENT Na BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q9 &END KIND &END SUBSYS &END FORCE_EVAL ! how to propagate the system, selection via RUN_TYPE in the &GLOBAL section &MOTION &GEO_OPT OPTIMIZER CG ! Good choice for 'small' systems (use LBFGS for large systems) MAX_ITER 100 MAX_DR 0.003 ! adjust target as needed &CG &END CG &END &MD ENSEMBLE NPT_I ! NVT ENSEMBLE TEMPERATURE 300 TIMESTEP 0.1 &BAROSTAT PRESSURE 1.0 TEMP_TOL 5 TIMECON 10 &END BAROSTAT STEPS 10000 &THERMOSTAT REGION MOLECULE TYPE CSVR &CSVR TIMECON 1 &END CSVR &END THERMOSTAT TEMP_TOL 5 &END MD &END Kindly let me know what could be the possible reason for that. Regards, Aniruddha M Dive PhD Student, Washington State University </div>