Jobs stops after the first iteration for molecule adsorbed on Au(111) having 400 Au atoms

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Naina Sethi

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Oct 4, 2025, 4:53:09 AM (10 days ago) Oct 4

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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.
--------------------------------------------------------------------------
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mpirun noticed that process rank 9 with PID 0 on node cn074 exited on signal 9 (Killed).
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