problem with METHOD MP2
Mahjoubi Khaled
khaledcp... at gmail.com
Fri Aug 16 10:55:43 UTC 2013
Hi I am encountering a problem when trying MP2 calculation
the Error message is '' Segmentation fault''
this'is the input file
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 450
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1E-15
# EPS_PGF_ORB 1.0E-30
&END QS
&SCF
EPS_SCF 1.0E-7
SCF_GUESS RESTART
MAX_SCF 500
&OT
PRECONDITIONER FULL_ALL
&END
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
REFERENCE_FUNCTIONAL PBE
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&MP2
METHOD MP2_GPW
&MP2_GPW
&END
# MEMORY 500.
# NUMBER_PROC 1
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 10.0000000000 10.0000000000 10.0000000000
&END CELL
&COORD
C 0.0000000000 0.0000000000 0.0000000000
O 1.1300000000 0.0000000000 0.0000000000
&END COORD
&KIND C
BASIS_SET TZV2P-MOLOPT-GTH-q4
POTENTIAL GTH-PBE-q4
&END KIND
&KIND O
BASIS_SET TZV2P-MOLOPT-GTH-q6
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT CO
PREFERRED_FFT_LIBRARY FFTSG
RUN_TYPE GEO_OPT
PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1000
# MAX_DR 5.0E-4
# RMS_DR 2.5E-4
# MAX_FORCE 1.0E-5
# RMS_FORCE 5.0E-6
OPTIMIZER BFGS
&END GEO_OPT
&END MOTION
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20130816/6e1f8593/attachment.htm>
More information about the CP2K-user
mailing list