[CP2K:4557] problem with METHOD MP2

[Mahjoubi Khaled]

If I understood your answer: it's impossibol to make à geometry
optimazation with the MP2 method or a MP2 section is
incomplet?                                       Thx for your answer
 Le 16 août 2013 12:05, <hut... at pci.uzh.ch> a écrit :

> Hi
>
> the information you provide is insufficient to determine what
> caused the error.
> However, in any case a geometry optimizations using MP2 are not
> possible (missing MP2 gradients).
>
> regards
>
> Juerg
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich               E-mail:  hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Mahjoubi Khaled
> Sent by: cp... at googlegroups.com
> Date: 08/16/2013 12:55PM
> Subject: [CP2K:4557] problem with METHOD MP2
>
> 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
>
>
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