creating a core hole with MOM

[Matthias]

Hi,

I am struggling to figure out, how to correctly use the MOM method to 
specify that the carbon atom in methane should have a core hole, i.e. to 
remove one core electron from the system. When I use the following input, 
the program crashes with a segmentation fault. However, since I ran the 
test on the UK national supercomputer Archer using the default version of 
CP2K, I would be surprised if it were compiled incorrectly, + I have been 
able to run other calculations with no problems on the same system. The 
ground state calculation with the same basis set runs smoothly in no time 
at all.

Any help would be greatly appreciated.

Best Regards,

Matthias

P.S. I am aware that a similar question has been asked before, but since it 
didn't receive any responses I thought I should start a new one. 
https://groups.google.com/forum/#!searchin/cp2k/mom%7Csort:date/cp2k/JVKa3FqbUS0/_O-xtwgZAgAJ


&GLOBAL
  PROJECT methane
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &POISSON
      PERIODIC NONE
      PSOLVER  WAVELET
    &END POISSON
    &QS
      METHOD GAPW
    &END QS

    CHARGE 1
    MULTIPLICITY 2
    LSD

    &SCF
      MAX_ITER_LUMOS 10000
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      MAX_SCF 60
      EPS_LUMOS  0.000001
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 6
      &END
      &MOM
        DEOCC_BETA 1
        PROJ_FORMULA SUM
      &END MOM
    &END SCF

    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT

  &SUBSYS
    &CELL
      ABC 10 10 10
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
      &CENTER_COORDINATES
      &END
    &END
    &COORD
      C     0.00000010    -0.00000174     0.00000062
      H     0.97867541     0.00000198     0.49253941
      H     0.00648797     0.72060111    -0.82527843
      H    -0.77313050     0.28064054     0.72381230
      H    -0.21202870    -1.00124727    -0.39108047
    &END COORD
    &KIND H
     &BASIS
  6
  1  0  0  4  1
      0.754732D+02           0.427821D-02
      0.113575D+02           0.328672D-01
      0.260081D+01           0.159578D+00
      0.735503D+00           0.500000D+00
  1  0  0  1  1
      0.231761D+00           1.0000000
  1  0  0  1  1
      0.741675D-01           1.0000000
  1  1  1  1  1
      0.160000D+01           1.0000000
  1  1  1  1  1
      0.450000D+00           1.0000000
  1  2  2  1  1
      0.125000D+01           1.0000000
     &END
     POTENTIAL ALL
     &POTENTIAL
     1    0    0
     0.20000000    0
     &END
    &END KIND
    &KIND C
     &BASIS
  17
  1  0  0  7  1
              0.272316E+08           0.979800E-06
              0.108927E+07           0.441346E-04
              0.871412E+05           0.784056E-03
              0.130520E+05           0.639707E-02
              0.297061E+04           0.333869E-01
              0.841460E+03           0.140202E+00
              0.274589E+03           0.500000E+00
  1  0  0  1  1
              0.992150E+02           1.0000000
  1  0  0  1  1
              0.386940E+02           1.0000000
  1  0  0  1  1
              0.159109E+02           1.0000000
  1  0  0  1  1
              0.676677E+01           1.0000000
  1  0  0  1  1
              0.289837E+01           1.0000000
  1  0  0  1  1
              0.822020E+00           1.0000000
  1  1  1  3  1
              0.963557E+03           0.290977E-02
              0.148240E+03           0.568381E-01
              0.349117E+02           0.500000E+00
  1  1  1  1  1
              0.108936E+02           1.0000000
  1  1  1  1  1
              0.419336E+01           1.0000000
  1  1  1  1  1
              0.171343E+01           1.0000000
  1  1  1  1  1
              0.735662E+00           1.0000000
  1  0  1  1  1  1
              0.323000E+00           1.0000000        1.0000000
  1  0  1  1  1  1
              0.123000E+00           1.0000000        1.0000000
  1  2  2  1  1
              0.520000E+01           1.0000000
  1  2  2  1  1
              0.135000E+01           1.0000000
  1  2  2  1  1
              0.520000E+00           1.0000000
     &END
     POTENTIAL ALL
     &POTENTIAL
     4    2    0
     0.34883045    0
     &END
     &BS
       &BETA
         L 0
         N 1
         NEL -2
       &END BETA
     &END BS
    &END KIND
  &END SUBSYS
&END FORCE_EVAL





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