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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