[CP2K-user] [CP2K:21876] Jobs stops after the first iteration for molecule adsorbed on Au(111) having 400 Au atoms

[Naina Sethi]

Dear CP2K users,

I am running a calculation for a molecule adsorbed on an Au(111) surface. 
The slab contains about 400 Au atoms. The job starts but stops right after 
the first SCF iteration without proceeding further. There is no explicit 
error message in the output, only that the job terminates after the first 
iteration.

* The calculation abruptly stops here always:*

  Total Charge                                                           
-0.991
 !-----------------------------------------------------------------------------!

*The input is:*

&FORCE_EVAL
   METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME  BASIS_MOLOPT
    POTENTIAL_FILE_NAME  GTH_POTENTIALS
UKS T
CHARGE -1
    MULTIPLICITY 1
    &MGRID
NGRIDS 5
CUTOFF 450
REL_CUTOFF 60
&END MGRID
    &QS
    EPS_DEFAULT 1.0E-12
    #MAP_CONSISTENT T
    EXTRAPOLATION PS
    EXTRAPOLATION_ORDER 3
    &END QS
&SCF
     SCF_GUESS ATOMIC
     EPS_SCF 1.0E-7
     MAX_SCF 1000
     CHOLESKY INVERSE
     ADDED_MOS 100
     &SMEAR ON
       METHOD FERMI_DIRAC
       ELECTRONIC_TEMPERATURE [K] 300
     &END SMEAR
     &DIAGONALIZATION
       ALGORITHM STANDARD
     &END DIAGONALIZATION
     &MIXING
       METHOD BROYDEN_MIXING
       ALPHA 0.4
       NBROYDEN 8
     &END MIXING
   &END SCF
&XC
     &XC_GRID
      XC_SMOOTH_RHO              NN50
      XC_DERIV                   NN50_SMOOTH
     &END XC_GRID
     &XC_FUNCTIONAL              NO_SHORTCUT
       &PBE   T
       &END PBE
     &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        POTENTIAL_TYPE  PAIR_POTENTIAL
        &PAIR_POTENTIAL
          R_CUTOFF     1.000000000000000E+01
          TYPE  DFTD2
          SCALING     1.0000000000000000E+00
          ATOMPARM Au 26.67 1.660
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    DENSITY_CUTOFF   1.0E-9
    GRADIENT_CUTOFF  1.0E-9
    TAU_CUTOFF       1.0E-9
   &END XC
 &END DFT
&SUBSYS
&CELL
ABC 28.837936 28.837936 57.063823
ALPHA_BETA_GAMMA 90.0 90.0 120.0
PERIODIC XYZ
&END CELL
&COORD

&END COORD
&KIND Au
ELEMENT Au
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&END KIND
&KIND Y
ELEMENT Y
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&END KIND
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND S
ELEMENT S
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND B
ELEMENT B
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q3
&END KIND
&END SUBSYS
&END FORCE_EVAL
&MOTION
  &GEO_OPT
MAX_FORCE 0.0009
MAX_ITER 500
    OPTIMIZER  LBFGS
    TYPE MINIMIZATION
  &END GEO_OPT
   &CONSTRAINT
    &FIXED_ATOMS
   COMPONENTS_TO_FIX XYZ
LIST 1..200
    &END FIXED_ATOMS
   &END CONSTRAINT
&END MOTION
&GLOBAL
  PROJECT Bs1
  PRINT_LEVEL MEDIUM
  RUN_TYPE GEO_OPT
&END GLOBAL

*Error:*

Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 9 with PID 0 on node cn074 exited on 
signal 9 (Killed).
--------------------------------------------------------------------------

Kindly help.

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