<div dir="ltr">Hi, could you try something other than TPSS functional and see if you get the same issue?<br><br>On Monday, July 21, 2014 3:37:03 PM UTC+1, mpol wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear CP2k users and developers,<div><br></div><div>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.</div><div><br></div><div>b length, Å                   E_total, a.u.</div><div><br></div><div>     20.0               -3380.78353207374357<br></div><div><br></div><div>     24.0               -3380.78353271772994<br></div><div><br></div><div>     <b><i>28.0</i>           <i>-3380.83933281508052</i></b></div><div><br></div><div>     32.0               -3380.78353203624874</div><div><br></div><div>     36.0               -3380.78353278766372</div><div><br></div><div>     40.0               -3380.78353202202788</div><div><br></div><div>     <i><b>44.0           -3380.77895354453995</b></i></div><div><br></div><div>     48.0               -3380.78353267361763</div><div><br></div><div><b>Why </b><b>does</b><b> this happen?</b></div><div><br></div><div>Input parameters are:</div><div><br></div><div>&FORCE_EVAL<br>  METHOD QS<br>  &DFT<br>    BASIS_SET_FILE_NAME [path to the file]<br>    POTENTIAL_FILE_NAME [path to the file]<br>    &MGRID<br>      NGRIDS 5<br>      CUTOFF 600<br>      REL_CUTOFF 60<br>    &END MGRID<br>    &PRINT<br>      &MO<br> ADD_LAST SYMBOLIC<br> EIGENVALUES<br> NDIGITS 8<br> OCCUPATION_NUMBERS<br> &EACH<br>  GEO_OPT 1<br>  QS_SCF 0<br> &END EACH<br>      &END MO<br>    &END PRINT<br>     UKS .TRUE.<br>     MULTIP 3<br>    &QS<br>      EPS_DEFAULT 1.0E-14<br>      METHOD GPW<br>    &END QS<br>    &POISSON<br> PERIODIC XZ<br> PSOLVER WAVELET<br> &WAVELET<br>    SCF_TYPE 100<br> &END<br>    &END POISSON<br>    &SCF<br>      EPS_EIGVAL 1.0E-10<br>      SCF_GUESS RESTART<br>      EPS_SCF 1.0E-06<br>      MAX_SCF 1<br>      &DIAGONALIZATION<br>        ALGORITHM STANDARD<br>        MAX_ITER 5<br>      &END DIAGONALIZATION<br>      &SMEAR<br>        FIXED_MAGNETIC_MOMENT 2.0<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE 298.0<br>      &END SMEAR<br>      ADDED_MOS 32<br>    &END SCF<br>    &XC<br>      &XC_FUNCTIONAL TPSS<br>      &END XC_FUNCTIONAL<br>      &vdW_POTENTIAL<br>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br>         &PAIR_POTENTIAL<br>            TYPE DFTD3<br>            PARAMETER_FILE_NAME [path to the file]<br>            REFERENCE_FUNCTIONAL TPSS<br>            CALCULATE_C9_TERM .TRUE.<br>            &PRINT_DFTD SILENT<br>      COMMON_ITERATION_LEVELS 100<br>            &END<br>         &END PAIR_POTENTIAL<br>      &END vdW_POTENTIAL<br>    &END XC<br>  &END DFT<br>  &SUBSYS<br>    &CELL<br>    PERIODIC XZ<br>      ABC 22.10400 [y] 25.52400<br>       &END CELL<br>    &TOPOLOGY<br> &CENTER_COORDINATES .FALSE.<br> &END<br>    &END TOPOLOGY<br>    &COORD<br>[atomic coordinates]<br>    &END COORD<br>[KIND sections with the parameters needed]<br>  &END SUBSYS<br><br>&END FORCE_EVAL<br>&GLOBAL<br>  RUN_TYPE ENERGY<br>  PRINT_LEVEL MEDIUM<br>  &TIMINGS<br>     THRESHOLD 0.000001<br>  &END<br>  &DBCSR<br>    MM_DRIVER BLAS<br>  &END<br>  PREFERRED_FFT_LIBRARY FFTSG<br>&END GLOBAL<div><br></div></div><div>With best regards,</div><div>MP</div></div></div></div></blockquote></div>