Hi, everyone, <br><br>Do you konw why this error occurs? (in current 2.4 version)<br>************************************************************************<br>*** 09:57:51************************************************************************<br>*** 09:57:51 ERRORL2 in xc:xc_calc_2nd_deriv UNIMPLEMENTED, XC_DERIV ***<br>*** method not implemented for GPW!                                  ***<br>************************************************************************, XC_DERIV ***<br>*** method not implemented for GPW!                                  ***<br>************************************************************************<br><br>I run an example from cp2k group like this,<br><br>&FORCE_EVAL<br>  METHOD Quickstep<br>  &DFT<br>BASIS_SET_FILE_NAME /scratch/cp2k/BASIS_MOLOPT<br>POTENTIAL_FILE_NAME /scratch/cp2k/GTH_POTENTIALS<br>    EXCITATIONS tddfpt<br>    &TDDFPT<br>     MAX_KV 60<br>     NEV 8<br>     OE_CORR SAOP<br>     REORTHO 2<br>     RES_ETYPE SINGLETS<br>     RESTARTS 5<br>     &XC<br>       &XC_FUNCTIONAL  PBE<br>       &END XC_FUNCTIONAL<br>     &END XC<br>    &END TDDFPT<br>    &PRINT<br>      &MO_CUBES<br>        FILENAME ./MOTEST<br>        STRIDE 1 1 1<br>        NLUMO 1<br>        NHOMO 1<br>      &END MO_CUBES<br>      &MO<br>        EIGENVALUES .TRUE.<br>        OCCUPATION_NUMBERS .TRUE.<br>      &END MO<br>    &END PRINT<br>    &MGRID<br>      CUTOFF 300<br>      REL_CUTOFF 100<br>    &END MGRID<br>   &QS<br>      WF_INTERPOLATION PS<br>      EXTRAPOLATION_ORDER 3<br>    &END QS<br>    &SCF<br>      SCF_GUESS ATOMIC<br>      ADDED_MOS 11<br>      MAX_SCF 500<br>    &END SCF<br>    &XC<br>      &XC_FUNCTIONAL PBE<br>      &END XC_FUNCTIONAL<br>    &END XC<br>  &END DFT<br>  &SUBSYS<br>    &CELL<br>       PERIODIC NONE<br>         A 16 0 0<br>         B 0 16 0<br>         C 0 0 16<br>    &END CELL<br>   &COORD<br>  C         0.0000015548        1.3995049822        0.0000112361<br>  C         1.2105571712        0.6993498626       -0.0000011831<br>  C         1.2105625355       -0.6993566874       -0.0000046545<br>  C         0.0000152421       -1.3995045587       -0.0000022992<br>  C        -1.2105874557       -0.6993739468        0.0000097107<br>  C        -1.2105811121        0.6993813716        0.0000137609<br>  F        -0.0000016621        2.7455352497       -0.0000018655<br>  F        -2.3775341687        1.3700043040        0.0000017066<br>  F        -2.3775319035       -1.3700126878       -0.0000055826<br>  F        -0.0000018753       -2.7455346120       -0.0000011244<br>  F         2.3775445180       -1.3700080734        0.0000004072<br>  F         2.3775535520        1.3700123130       -0.0000037231<br>    &END COORD<br>    &KIND C<br>      BASIS_SET DZVP-MOLOPT-SR-GTH<br>      POTENTIAL GTH-PBE-q4<br>    &END KIND<br>    &KIND F<br>      BASIS_SET DZVP-MOLOPT-SR-GTH<br>      POTENTIAL GTH-PBE-q7<br>    &END KIND<br>  &END SUBSYS<br>&END FORCE_EVAL<br>&GLOBAL<br>  PROJECT SINGLE-C6F6<br>  RUN_TYPE SPECTRA<br>  PRINT_LEVEL MEDIUM<br>&END GLOBAL<br><br><br>