Problems running XAS calculations

[Roman Tsyshevskiy]

Dear developers and CP2K community,

I tried to calculate XAS spectrum for water molecule using CP2K 3.0. My 
calculations finished with the following error 

forrtl: severe (174): SIGSEGV, segmentation fault occurred

Image                         PC                Routine                   
 Line        Source
cp2k.popt          0000000005A33965  Unknown               Unknown  Unknown
cp2k.popt          0000000005A31587  Unknown               Unknown  Unknown
cp2k.popt          00000000059D4BE4  Unknown               Unknown  Unknown
cp2k.popt          00000000059D49F6  Unknown               Unknown  Unknown
cp2k.popt          0000000005978096  Unknown               Unknown  Unknown
cp2k.popt          000000000597F1A0  Unknown               Unknown  Unknown
cp2k.popt          0000000002B492C0  Unknown               Unknown  Unknown
cp2k.popt          00000000013F188F  Unknown               Unknown  Unknown
cp2k.popt          00000000013EC4F9  Unknown               Unknown  Unknown
cp2k.popt          0000000000AB2065  Unknown               Unknown  Unknown
cp2k.popt          0000000000F5444C  Unknown               Unknown  Unknown
cp2k.popt          00000000011F7EBE  Unknown               Unknown  Unknown
cp2k.popt          00000000011F6691  Unknown               Unknown  Unknown
cp2k.popt          000000000102170E  Unknown               Unknown  Unknown
cp2k.popt          000000000042B2FD  Unknown               Unknown  Unknown
cp2k.popt          000000000041391E  Unknown               Unknown  Unknown
cp2k.popt          000000000041257E  Unknown               Unknown  Unknown
cp2k.popt          0000000005A4FC70  Unknown               Unknown  Unknown
cp2k.popt          0000000000412467  Unknown               Unknown  Unknown



I tried to repeat the same calculations using  cp2k/2.5.1 version installed 
on different computer and got similar error.


Below is my input file I used for my calculations.

&GLOBAL
  PROJECT H2O
  RUN_TYPE ENERGY_FORCE
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
 METHOD QS
 &SUBSYS
  &CELL
   ABC 12.4138 12.4138 12.4138
    &END CELL
    &COORD
      O      12.235322       1.376642      10.869880
      H      12.415139       2.233125      11.257611
      H      11.922476       1.573799       9.986994
    &END COORD
  &KIND H
   BASIS_SET 6-31G*
   POTENTIAL All
   &END KIND
    &KIND O
     BASIS_SET 6-31G*
     POTENTIAL All
    &END KIND
  &END SUBSYS
  &DFT
  UKS .True.  
  BASIS_SET_FILE_NAME ./BASIS_SET
   #    POTENTIAL_FILE_NAME ./GTH_POTENTIALS
      &QS
     EPS_DEFAULT 1.0E-7
    METHOD GAPW
    &END QS
    &MGRID
      CUTOFF 200
      NGRIDS 4
      REL_CUTOFF 30
    &END MGRID
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-05
      MAX_SCF 200
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &XAS
  ATOMS_LIST 1
  METHOD DSCF
   STATE_SEARCH = 1
 STATE_TYPE 1S
   &PRINT
    &XAS_SPECTRUM
     ADD_LAST NO
          &END XAS_SPECTRUM
   &END PRINT
  &END XAS
  &END DFT
&END FORCE_EVAL

Best Regards,
Roman 


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