PSOLVER WAVELET for 2D

[Matt W]

Hi, could you try something other than TPSS functional and see if you get 
the same issue?

On Monday, July 21, 2014 3:37:03 PM UTC+1, mpol wrote:
>
> Dear CP2k users and developers,
>
> I'm interested in using "PSOLVER WAVELET" for slab modeling. The system is 
> non-periodic in Y-direction (as needed) and the slab is located between 
> 6.0≤y and y≤14.0 Å. I'm trying to investigate the convergence of the total 
> energy with respect to b cell vector. Impressively, the total energy seems 
> to be well-converged with b=20.0 Å, but with b=28.0 or 44.0 Å the E_total 
> significantly differs. The dispersion energy is numerically equal in all 
> cases examined.
>
> b length, Å                   E_total, a.u.
>
>      20.0               -3380.78353207374357
>
>      24.0               -3380.78353271772994
>
>      *28.0           -3380.83933281508052*
>
>      32.0               -3380.78353203624874
>
>      36.0               -3380.78353278766372
>
>      40.0               -3380.78353202202788
>
>      *44.0           -3380.77895354453995*
>
>      48.0               -3380.78353267361763
>
> *Why **does** this happen?*
>
> Input parameters are:
>
> &FORCE_EVAL
>   METHOD QS
>   &DFT
>     BASIS_SET_FILE_NAME [path to the file]
>     POTENTIAL_FILE_NAME [path to the file]
>     &MGRID
>       NGRIDS 5
>       CUTOFF 600
>       REL_CUTOFF 60
>     &END MGRID
>     &PRINT
>       &MO
>  ADD_LAST SYMBOLIC
>  EIGENVALUES
>  NDIGITS 8
>  OCCUPATION_NUMBERS
>  &EACH
>   GEO_OPT 1
>   QS_SCF 0
>  &END EACH
>       &END MO
>     &END PRINT
>      UKS .TRUE.
>      MULTIP 3
>     &QS
>       EPS_DEFAULT 1.0E-14
>       METHOD GPW
>     &END QS
>     &POISSON
>  PERIODIC XZ
>  PSOLVER WAVELET
>  &WAVELET
>     SCF_TYPE 100
>  &END
>     &END POISSON
>     &SCF
>       EPS_EIGVAL 1.0E-10
>       SCF_GUESS RESTART
>       EPS_SCF 1.0E-06
>       MAX_SCF 1
>       &DIAGONALIZATION
>         ALGORITHM STANDARD
>         MAX_ITER 5
>       &END DIAGONALIZATION
>       &SMEAR
>         FIXED_MAGNETIC_MOMENT 2.0
>  METHOD FERMI_DIRAC
>  ELECTRONIC_TEMPERATURE 298.0
>       &END SMEAR
>       ADDED_MOS 32
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL TPSS
>       &END XC_FUNCTIONAL
>       &vdW_POTENTIAL
>          DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>          &PAIR_POTENTIAL
>             TYPE DFTD3
>             PARAMETER_FILE_NAME [path to the file]
>             REFERENCE_FUNCTIONAL TPSS
>             CALCULATE_C9_TERM .TRUE.
>             &PRINT_DFTD SILENT
>       COMMON_ITERATION_LEVELS 100
>             &END
>          &END PAIR_POTENTIAL
>       &END vdW_POTENTIAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>     PERIODIC XZ
>       ABC 22.10400 [y] 25.52400
>        &END CELL
>     &TOPOLOGY
>  &CENTER_COORDINATES .FALSE.
>  &END
>     &END TOPOLOGY
>     &COORD
> [atomic coordinates]
>     &END COORD
> [KIND sections with the parameters needed]
>   &END SUBSYS
>
> &END FORCE_EVAL
> &GLOBAL
>   RUN_TYPE ENERGY
>   PRINT_LEVEL MEDIUM
>   &TIMINGS
>      THRESHOLD 0.000001
>   &END
>   &DBCSR
>     MM_DRIVER BLAS
>   &END
>   PREFERRED_FFT_LIBRARY FFTSG
> &END GLOBAL
>
> With best regards,
> MP
>
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