[CP2K-user] What is CP2K periodicity settings by default without specification?

[DMITRII Drugov]

Good day dear CP2K users, I am doing simple organic molecule optimization 
like Gaussian but with CP2K. I need it for future Ead on slab calculation. 
I am curious how CP2K deal with periodicity in my case if I do not specify 
periodicity and poison solver here. I tried periodicity NONE and 
poison wavelet but my system couldn't converge. So, only when I avoid 
specification of periodicity and poison solver system converged without any 
problem.

Thank you,
Dmitrii

&GLOBAL
  PROJECT Na_2FSI_optimization_new 
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE -1
    MULTIPLICITY 1
    &MGRID
      CUTOFF 800
      NGRIDS 5
      REL_CUTOFF 70
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      WF_INTERPOLATION ASPC
    &END QS
   &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-7
      MAX_SCF 1000
      CHOLESKY INVERSE
      ADDED_MOS 50
      &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_FUNCTIONAL
&PBE
&END PBE
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
    DISPERSION_FUNCTIONAL PAIR_POTENTIAL
    &PAIR_POTENTIAL
        PARAMETER_FILE_NAME dftd3.dat
        TYPE DFTD3
        REFERENCE_FUNCTIONAL PBE
        R_CUTOFF 15.0
    &END PAIR_POTENTIAL
     &END vdW_POTENTIAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 30.0 30.0 30.0
    &END CELL
    &COORD
      O          3.875784    2.333214    1.212007
      O          4.047601   -1.211041   -2.231536
      N          3.859440    0.441161   -0.391139
      S          3.259060   -0.860789   -1.079536
      S          3.157056    1.138791    0.853627
      O          1.802534   -0.898489   -1.184401
      O          1.697555    1.182343    0.806192
      F          3.560807   -2.011303    0.011361
      F          3.436815    0.094298    2.052145
      O         -3.799998   -2.403884    1.112667
      O         -4.081076    1.270667   -2.184808
      N         -3.847626   -0.446220   -0.410714
      S         -3.258061    0.874137   -1.072693
      S         -3.150360   -1.150156    0.833473
      O         -1.805893    0.900768   -1.228617
      O         -1.690819   -1.090558    0.850150
      F         -3.507804    1.989537    0.068377
      F         -3.553757   -0.181601    2.059004
      Na         0.000375    0.029194   -0.170563
    &END COORD
    &KIND F
      BASIS_SET TZVP-MOLOPT-GTH 
      POTENTIAL GTH-PBE-q7
    &END KIND
    &KIND O
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND C
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND S
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND N
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND Na
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q9
    &END KIND
   &END SUBSYS
&END FORCE_EVAL
&MOTION
  &GEO_OPT
  OPTIMIZER LBFGS
  MAX_ITER 300
  &END GEO_OPT
  &END MOTION
    
!&EXT_RESTART

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