Implementing new functionals
August Melcher
august... at gmail.com
Tue Apr 22 22:26:55 UTC 2014
I'm currently getting this error when I run with the aug-cc-pVQZ basis, but
not with aug-cc-pVDZ.
****************************************************************************
*** 15:21:22 ERRORL2 in hfx_libint_wrapper:initialize_libderiv processor
***
*** 0 :: err=-300 the angular momentum needed exceeds the value assumed
***
*** when configuring libderiv
***
****************************************************************************
My input file looks like this:
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME
/global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/EMSL_BASIS_SETS
POTENTIAL_FILE_NAME
/global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/POTENTIAL
&MGRID
CUTOFF 1000
NGRIDS 5
REL_CUTOFF 50
&END MGRID
&QS
METHOD GAPW
EPS_PGF_ORB 1.0E-12
EPS_FILTER_MATRIX 0.0e0
&END QS
&POISSON
PERIODIC NONE
PSOLVER MT
&END
&SCF
EPS_SCF 1.0E-8
SCF_GUESS ATOMIC
MAX_SCF 400
&OT ON
&END
&END SCF
&XC
&XC_FUNCTIONAL
&BECKE97
PARAMETRIZATION wB97X-V
SCALE_X 1.0
SCALE_C 1.0
&END
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE MIX_CL
SCALE_COULOMB 0.833
SCALE_LONGRANGE 0.167
OMEGA 0.30
&END
&MEMORY
MAX_MEMORY 512
&END
#FRACTION 0.167
&END
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL NON_LOCAL
&NON_LOCAL
TYPE RVV10
PARAMETERS 6.3 0.0093
VERBOSE_OUTPUT
KERNEL_FILE_NAME
/global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/rVV10_kernel_table.dat
CUTOFF 80
&END NON_LOCAL
&END vdW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 15.0 15.0 15.0
PERIODIC NONE
&END CELL
&COORD
Ar 1.7500 0.0000 0.0000
Ar -1.7500 0.0000 0.0000
&END COORD
&KIND Ar
BASIS_SET aug-cc-pVDZ
LEBEDEV_GRID 590
RADIAL_GRID 250
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT 1.5
PRINT_LEVEL LOW
RUN_TYPE ENERGY
&TIMINGS
THRESHOLD 0.000000001
&END
&END GLOBAL
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