<div dir="ltr"><div>Dear cp2k developers,<br><br>Please help me.<br><br>I am trying to perform an AIMD-calculation with the HSE-functional.<br><br>I get the following warning:<br><br> *** 15:27:23 WARNING in hfx_types:hfx_create_neighbor_cells :: Periodic ***<br> *** Hartree Fock calculation requested with use of a truncated or       ***<br> *** shortrange potential. The cutoff radius is larger than half the     ***<br> *** minimal cell dimension. This may lead to unphysical total energies. ***<br> *** Reduce the cutoff radius in order to avoid possible problems.       ***<br> *** hfx_types.F line 1448   <br><br>This is my input:<br><br>&GLOBAL<br> PROJECT auxpothse_funco19<br> RUN_TYPE MD<br> PRINT_LEVEL LOW<br> FFTW_PLAN_TYPE PATIENT<br>&END GLOBAL<br><br>&FORCE_EVAL<br> &DFT<br>  BASIS_SET_FILE_NAME BASIS_ALL<br>  POTENTIAL_FILE_NAME POTENTIAL<br> UKS<br> multiplicity 2<br>  &MGRID<br>   CUTOFF 280<br>   REL_CUTOFF 40<br>   NGRIDS 5<br>  &END<br> &QS<br>   EPS_FILTER_MATRIX 1.0E-12<br>   EPS_PGF_ORB 1.0E-12<br>  &END<br> &AUXILIARY_DENSITY_MATRIX_METHOD<br>   METHOD BASIS_PROJECTION<br>   ADMM_PURIFICATION_METHOD MO_DIAG<br>  &END<br>  &SCF<br>   SCF_GUESS ATOMIC<br>#  SCF_GUESS RESTART<br>   MAX_SCF 1000<br>   EPS_SCF 1.0E-5<br>   &OT<br>    MINIMIZER CG<br>    PRECONDITIONER FULL_ALL<br> ENERGY_GAP 0.002<br>   &END<br>   &OUTER_SCF<br>    EPS_SCF 1.0E-5<br>    MAX_SCF 20<br>   &END<br>  &END<br>#  &LOCALIZE<br>#   METHOD CRAZY<br>#   MAX_ITER 2000<br>#   USE_HISTORY<br>#   &PRINT<br>#    &WANNIER_CENTERS <br>#     &EACH<br>#      MD 8<br>#     &END<br>#     IONS+CENTERS<br>#     FILENAME =<a href="http://ohradikal-wannier.xyz" target="_blank" rel="nofollow">ohradikal-wannier.xyz</a><br>#    &END<br>#   &END<br>#  &END<br> &XC<br> &XC_FUNCTIONAL<br>  &XWPBE<br>     SCALE_X -0.25<br>     SCALE_X0 1.0<br>     OMEGA 0.2<br>   &END<br>   &PBE<br>      SCALE_X 0.0<br>      SCALE_C 1.0<br>   &END PBE<br> &END XC_FUNCTIONAL<br> &XC_GRID<br>    XC_DERIV NN10_SMOOTH<br>    XC_SMOOTH_RHO NN10<br>   &END<br>  &HF<br>   &INTERACTION_POTENTIAL<br>    POTENTIAL_TYPE SHORTRANGE<br>    OMEGA 0.19<br>    &END<br>       &SCREENING<br>          EPS_SCHWARZ 1.0E-10<br>        &END<br>       FRACTION 0.25<br>      &END<br>   &VDW_POTENTIAL<br>    DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br>    &PAIR_POTENTIAL<br>     TYPE DFTD3<br>     PARAMETER_FILE_NAME dftd3.dat<br>     REFERENCE_FUNCTIONAL PBE<br>    &END<br>   &END<br>  &END<br>#  &PRINT<br>#   &E_DENSITY_CUBE<br>#    &EACH<br>#     MD 8<br>#    &END<br>#    FILENAME =Phenol-density.cube<br>#    APPEND<br>#    STRIDE 2 2 2<br>#   &END<br>#  &END<br> &END<br><br> &SUBSYS<br>  &CELL<br>   ABC 9.988226 9.988226 9.988226<br>  &END<br>  &COORD             <br> &END<br>  &KIND H<br>   BASIS_SET DZVP-MOLOPT-SR-GTH<br>  AUX_FIT_BASIS_SET cFIT3 <br>   POTENTIAL GTH-PBE-q1<br>  &END<br>#  &KIND C<br>#   BASIS_SET DZVP-MOLOPT-SR-GTH<br>#   POTENTIAL GTH-B3LYP-q4<br>#  &END<br>  &KIND O<br>   BASIS_SET DZVP-MOLOPT-SR-GTH<br>   AUX_FIT_BASIS_SET cFIT3<br>   POTENTIAL GTH-PBE-q6<br>  &END<br> &END<br>&END<br><br>&MOTION<br> &MD<br>  ENSEMBLE NVT<br>  STEPS 10000<br>  TIMESTEP 0.5<br>  &THERMOSTAT<br>   TYPE NOSE<br>   REGION MASSIVE<br>   &NOSE<br>    TIMECON 10<br>   &END<br>  &END<br>  TEMPERATURE 370.15<br> &END<br> &PRINT<br>  &RESTART<br>   &EACH<br>    MD 1<br>   &END<br>  &END<br> &END<br>&END<br><br>#&EXT_RESTART<br># RESTART_FILE_NAME -1.restart<br># RESTART_THERMOSTAT F<br>#&END<br><br><br>I
 tried also to vary the cutoff-radii in the SE-Section: There are the 
following subsections in which you can define the cutoff-radius: <br>COULOMB, EXCHANGE, SCREENING, LR_CORRECTION. (I tried it also with very small cutoff-radii)<br><br>Nothing helps!<br>Does anyone has another idea or knows this problem?<br>Maybe I forgot one keyword which defines the cutoff-radius?<br><br>I
 need to take the HSE06 functional because I need the screened exchange 
in combination with the MIC in order to calculate my system as a 
condensed phase. <br><br>Thank you!<br><br>Best regards<br><br></div>Christina Apostolidou</div>