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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