Derivation method for second_derivative of XC functionals

Andrey andrey.l... at gmail.com
Tue Mar 16 12:12:02 UTC 2010


Dear CP2K users,

I have just started using CP2K. Some questions have arisen.

Having tried to run Spectra calculations with PBE functional, I bumped
into the following error
 *** 12:41:51 ERRORL2 in xc:xc_calc_2nd_deriv err=-300  condition
FAILED  ***

According to the previous discussion
http://groups.google.com/group/cp2k/browse_thread/thread/e9094dca5701338c/a056db8a2381dc5f?lnk=gst&q=TDDFT#a056db8a2381dc5f
the XC_DERIV method has been specified in the input file.
    &XC_GRID
          XC_DERIV SPLINE3_SMOOTH
    &END XC_GRID

I also tried with the other xc_deriv types, but the program output
hasn't changed.
Could you please help me to tackle with this problem.

&GLOBAL
  PROJECT N2
  RUN_TYPE SPECTRA
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    EXCITATIONS TDDFPT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 150
    &END MGRID
    &QS
     METHOD GPW
     MAP_CONSISTENT T
    &END QS
   &SCF
     SCF_GUESS ATOMIC
     EPS_SCF 1.0E-5
     MAX_SCF 1000
     &OT
      MINIMIZER DIIS
      PRECONDITIONER FULL_ALL
     &END OT
   &END SCF
    &TDDFPT
      INVERT_S Y
      KERNEL Y
      MAX_KV 60
      NEV 3
      REORTHO 2
      RES_ETYPE TRIPLETS
      RESTARTS 2
      &XC
        &XC_FUNCTIONAL PBE
        &END XC_FUNCTIONAL
      &END XC
    &END TDDFPT
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
       &XC_GRID
         XC_DERIV SPLINE3_SMOOTH
       &END XC_GRID
    &END XC
  &POISSON
   PERIODIC NONE
   POISSON_SOLVER MT
  &END POISSON
  &END DFT
  &SUBSYS
    &CELL
      ABC 20.0 20.0 20.0
      PERIODIC NONE
    &END CELL
    &COORD
 N     10.000000     10.000000     10.000000
 N     10.000000     10.000000     11.097700
    &END COORD
    &KIND N
       BASIS_SET DZVP-GTH
       POTENTIAL GTH-PBE-q5
    &END KIND
    &TOPOLOGY
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL

Thanks,
Andrey




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