[CP2K-user] First NEB run

[Hasan Al-Mahayni]

Hello,

I am trying to test NEB for the first time. I have two slabs (inital.xyz 
and final.xyz) and I have included the input file as well (Cp2kNEB). When I 
run the job, it creates 239 input and output files called 
"slabNEB-r-239.inp/out". The job quickly runs out of memory. What is the 
problem?

Thank you,

Hasan.
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!&EXT_RESTART
   !RESTART_FILE_NAME slanNEB-1.restart
!&END
&GLOBAL
  PRINT_LEVEL Medium
  PROJECT slabNEB
  RUN_TYPE BAND                      # Nudged elastic band calculation
&END GLOBAL

&MOTION
  &BAND
    NUMBER_OF_REPLICA 5             # Number of "replica" geometries along the path
    K_SPRING 0.05
    &OPTIMIZE_BAND
      OPT_TYPE DIIS
      &DIIS
        MAX_STEPS 1000
      &END
    &END
&CONVERGENCE_CONTROL
                        MAX_FORCE 0.0045
                        RMS_FORCE 0.003
                        MAX_DR    0.002
                        RMS_DR    0.001
                &END
    BAND_TYPE CI-NEB                 # Climbing-image NEB
    &CI_NEB
      NSTEPS_IT  3              # First take 5 normal steps, then start CI
    &END
    &REPLICA
      COORD_FILE_NAME slab1.xyz
    &END
    &REPLICA
      COORD_FILE_NAME slab2.xyz
    &END
    &PROGRAM_RUN_INFO
     INITIAL_CONFIGURATION_INFO
    &END
&CONVERGENCE_INFO
                        &EACH
                                BAND 1
                                REPLICA_EVAL 1
                        &END
                &END
  &END BAND
&CONSTRAINT
                &FIXED_ATOMS
                        COMPONENTS_TO_FIX XYZ
                        LIST 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
                &END
&END CONSTRAINT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
UKS .TRUE.                      !Requests a spin-polarized calculation using alpha and beta orbitals, i.e. no spin restriction is applied
  CHARGE 0                   !Total charge
  BASIS_SET_FILE_NAME BASIS_MOLOPT
  POTENTIAL_FILE_NAME GTH_POTENTIALS
  WFN_RESTART_FILE_NAME slabNEB-RESTART.kp
  &MGRID
   NGRIDS 5
   RELATIVE_CUTOFF 50
  &END MGRID
  &QS
   EPS_DEFAULT 1.0E-12
   METHOD GPW
   EXTRAPOLATION USE_GUESS
  &END QS
  &SCF
   EPS_SCF 1.0E-7
   SCF_GUESS RESTART            !Use the RESTART file as an initial guess (and ATOMIC if not present).
   MAX_SCF  30
   ADDED_MOS  200
   CHOLESKY  OFF
   &OUTER_SCF  F
    EPS_SCF 1.0E-5
    MAX_SCF 30
   &END OUTER_SCF
   &SMEAR  T
    METHOD  FERMI_DIRAC
    ELECTRONIC_TEMPERATURE     3.0000000000000000E+02
   &END SMEAR
   &MIXING  T
    METHOD  BROYDEN_MIXING
    ALPHA     4.0000000000000002E-01
    BETA     1.5000000000000000E+00
    NMIXING  5
    NBUFFER  8
   &END MIXING
  &END SCF
  &XC
   FUNCTIONAL_ROUTINE NEW
   DENSITY_CUTOFF 1.0e-12
   GRADIENT_CUTOFF 1.0e-12
   TAU_CUTOFF 1.0e-12
   &XC_FUNCTIONAL
   &END XC_FUNCTIONAL
   &XC_GRID
    USE_FINER_GRID  .TRUE.
   &END XC_GRID
  &END XC
  &POISSON
   POISSON_SOLVER  PERIODIC
   PERIODIC  XYZ
  &END POISSON
  &KPOINTS
   SCHEME  MONKHORST-PACK  3 3 1
   FULL_GRID  .TRUE.
  &END KPOINTS
  &END DFT
&SUBSYS
  &CELL
   ABC     10.22390     10.22390     30.17390
   ALPHA_BETA_GAMMA   90.000000  90.000000  120.000000
   PERIODIC XYZ
  &END CELL

  &KIND Cu
   BASIS_SET DZVP-MOLOPT-SR-GTH-q11
   POTENTIAL GTH-PBE-q11
  &END KIND
 &KIND O
      BASIS_SET  DZVP-MOLOPT-SR-GTH-q6
      POTENTIAL  GTH-PBE-q6
  &END KIND

  &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH-q4
      POTENTIAL GTH-PBE-q4
  &END KIND

  &TOPOLOGY
   COORD_FILE_FORMAT XYZ
   COORD_FILE_NAME slab1.xyz
   CONN_FILE_FORMAT off
  &END TOPOLOGY
 &END SUBSYS
&END FORCE_EVAL
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