Problem in DFTB with files from DFTB.org

[Jan-Niclas Luy]

Hi everyone,

I am trying to do DFTB calculations with CP2K 5.1 and encountered a Problem 
with geometry optimizations.
They give unreasonable results when compared to e.g. the DFTB 
implementation from SCM using the same parameter files.

My input looks like this:

&GLOBAL
  PROJECT foo
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    &MGRID
      CUTOFF 500
    &END MGRID
    &QS
      METHOD DFTB
      &DFTB
        SELF_CONSISTENT    T
!        DO_EWALD           T
!        DISPERSION         T
        &PARAMETER
          SK_FILE   H H   H-H.skf
          SK_FILE   H C   H-C.skf
          SK_FILE   H N   H-N.skf
          SK_FILE   C H   C-H.skf
          SK_FILE   C C   C-C.skf
          SK_FILE   C N   C-N.skf
          SK_FILE   N H   N-H.skf
          SK_FILE   N C   N-C.skf
          SK_FILE   N N   N-N.skf
          PARAM_FILE_PATH  /home/Luyj/test/cp2k510/data/DFTB/pbc-0-3/
          #PARAM_FILE_NAME  pbc-0-3_parameter
          #UFF_FORCE_FIELD  uff_table
        &END PARAMETER
      &END DFTB
    &END QS
    &POISSON            ! Non periodic calculation needs Poisson solver
      PERIODIC NONE
      PSOLVER  WAVELET
    &END POISSON
    &SCF
      MAX_SCF 30
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      &OT
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 15.3244190216000007 15.3244190216000007 21.6720008849999992
    &END CELL

    &COORD
C          0.08264        1.07231        2.21147
C          0.68453        1.52676        4.69495
C          2.18931        1.96511        6.69587
C          0.98053        1.35688        3.35205
N          1.88574        1.77281        5.28497
N          2.88240        1.74848        4.37073
N          2.33681        1.50117        3.20562
H         -0.23852        1.48611        5.25945
H          3.23838        2.13910        6.81449
H          1.90876        1.08978        7.24358
H          1.64387        2.80778        7.06643
H          0.65868        1.00469        1.31231
H         -0.63478        1.86052        2.11702
H         -0.42548        0.14586        2.38006
    &END COORD
  &END SUBSYS
&END FORCE_EVAL

&MOTION
  &GEO_OPT
    TYPE MINIMIZATION
    MAX_DR    1.0E-03
    MAX_FORCE 1.0E-03
    RMS_DR    1.0E-03    
    RMS_FORCE 1.0E-03
    MAX_ITER 50
    OPTIMIZER CG
    &CG
      MAX_STEEP_STEPS  0
      RESTART_LIMIT 9.0E-01
    &END CG
  &END GEO_OPT
&END MOTION  

The parameters are taken unmodified as supplied from DFTB.org. I attach the 
results of the optimization as a movie.

I hope someone with experience with the code can help me find the error.

Best regards,
Jan-Niclas Luy
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180429/c82d9e82/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: movie.xyz
Type: chemical/x-xyz
Size: 48685 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180429/c82d9e82/attachment.xyz>