[CP2K-user] [CP2K:14373] What is CP2K periodicity settings by default without specification?

[Lucas Lodeiro]

Hi Dmitrii,
Remember that for non periodic calculations you have to set periodic none
in poisson and cell sections. Also, the density have to be zero at edges
for WAVELET solver, if not, the error

 *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
 *** edges of the unit cell: wrong results in WAVELET solver           ***

If you use a big cell (as yours, 30A it is a very big one, with 15A it is
well) you can converge it without problems. But you have to center
coordinates with &TOPOLOGY &CENTER_COORDINATES.
....
    27 Broy./Diag. 0.40E+00    2.4     0.00000030      -333.3086580732
-1.34E-06
    28 Broy./Diag. 0.40E+00    2.3     0.00000015      -333.3086567857
 1.29E-06
    29 Broy./Diag. 0.40E+00    2.3     0.00000008      -333.3086557587
 1.03E-06


Regards
Lucas Lodeiro

El jue, 10 dic 2020 a las 21:51, DMITRII Drugov (<dresear... at gmail.com>)
escribió:

> 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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