[CP2K:4557] problem with METHOD MP2

[hut... at pci.uzh.ch]

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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