linear scaling DFT
Andreas Funk
fu... at chemie.uni-siegen.de
Fri Aug 3 08:24:15 UTC 2012
Hello,
I have a problem using linear scaling DFT. I get the following error:
*** unknown subsection LS_SCF of section DFT ***
*
Looking for words in the input similar to the unknown:
'LS_SCF'
CP2K| Abnormal program termination, stopped by process number 13
This is my input (only relevant sections):
&FORCE_EVAL
METHOD Quickstep
&DFT
MULTIPLICITY 1
CHARGE 0
&QS
METHOD GPW
&END QS
&LS_SCF
EPS_FILTER 1.e-8
EPS_SCF 1.e-7
MAX_SCF 250
&END LS_SCF
&MGRID
CUTOFF 700.0
REL_CUTOFF 60.0
&END MGRID
&XC
&XC_FUNCTIONAL
&PBE
PARAMETRIZATION revPBE
&END PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE pair_potential
&PAIR_POTENTIAL
TYPE DFTD3
VERBOSE_OUTPUT
PARAMETER_FILE_NAME
/opt/rrzk/software/cp2k/2.2.88/cp2k/tests/QS/dftd3.dat
REFERENCE_FUNCTIONAL PBE
CALCULATE_C9_TERM
LONG_RANGE_CORRECTION
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&POISSON
PERIODIC xy
POISSON_SOLVER analytic
&END POISSON
&END DFT
&END FORCE_EVAL
Any ideas what is going wrong?
Best regards,
Andreas
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