09:57:51 ERRORL2 in xc:xc_calc_2nd_deriv UNIMPLEMENTED, XC_DERIV method not implemented for GPW!

jjf_... at yahoo.com.cn jjf_... at yahoo.com.cn
Fri Nov 2 06:31:45 UTC 2012


Hi, everyone, 

Do you konw why this error occurs? (in current 2.4 version)
************************************************************************
*** 
09:57:51************************************************************************
*** 09:57:51 ERRORL2 in xc:xc_calc_2nd_deriv UNIMPLEMENTED, XC_DERIV ***
*** method not implemented for GPW!                                  ***
************************************************************************, 
XC_DERIV ***
*** method not implemented for GPW!                                  ***
************************************************************************

I run an example from cp2k group like this,

&FORCE_EVAL
  METHOD Quickstep
  &DFT
BASIS_SET_FILE_NAME /scratch/cp2k/BASIS_MOLOPT
POTENTIAL_FILE_NAME /scratch/cp2k/GTH_POTENTIALS
    EXCITATIONS tddfpt
    &TDDFPT
     MAX_KV 60
     NEV 8
     OE_CORR SAOP
     REORTHO 2
     RES_ETYPE SINGLETS
     RESTARTS 5
     &XC
       &XC_FUNCTIONAL  PBE
       &END XC_FUNCTIONAL
     &END XC
    &END TDDFPT
    &PRINT
      &MO_CUBES
        FILENAME ./MOTEST
        STRIDE 1 1 1
        NLUMO 1
        NHOMO 1
      &END MO_CUBES
      &MO
        EIGENVALUES .TRUE.
        OCCUPATION_NUMBERS .TRUE.
      &END MO
    &END PRINT
    &MGRID
      CUTOFF 300
      REL_CUTOFF 100
    &END MGRID
   &QS
      WF_INTERPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      ADDED_MOS 11
      MAX_SCF 500
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
       PERIODIC NONE
         A 16 0 0
         B 0 16 0
         C 0 0 16
    &END CELL
   &COORD
  C         0.0000015548        1.3995049822        0.0000112361
  C         1.2105571712        0.6993498626       -0.0000011831
  C         1.2105625355       -0.6993566874       -0.0000046545
  C         0.0000152421       -1.3995045587       -0.0000022992
  C        -1.2105874557       -0.6993739468        0.0000097107
  C        -1.2105811121        0.6993813716        0.0000137609
  F        -0.0000016621        2.7455352497       -0.0000018655
  F        -2.3775341687        1.3700043040        0.0000017066
  F        -2.3775319035       -1.3700126878       -0.0000055826
  F        -0.0000018753       -2.7455346120       -0.0000011244
  F         2.3775445180       -1.3700080734        0.0000004072
  F         2.3775535520        1.3700123130       -0.0000037231
    &END COORD
    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND F
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q7
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT SINGLE-C6F6
  RUN_TYPE SPECTRA
  PRINT_LEVEL MEDIUM
&END GLOBAL


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