PM6 how to

Francesco francesc... at gmail.com
Wed Jul 23 10:02:07 CEST 2008


Hi,
I've recompiled cp2k from scratch and all works now...

anyway, THANKS a lot
Francesco

On Jul 18, 10:01 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Dear Francesco,
>
> Can you please post the FULL input next time? just part of it are
> meaningless and I consider them just a waste
> of time for people that would like to help you.
> So, if you don't want to share your system be so kind  to put at
> least a water molecule  there and attach
> your input file to your message (so we don't waste other few tens of
> seconds cut&pasting tens of lines)?
> Thanks!
> Teo
>
> p.s.: anyway.. you may have *windows* character "^M" at the end of
> the lines.. or your version is outdated.. or
> miscompiled..
>
> On 18 Jul 2008, at 18:11, Francesco wrote:
>
>
>
> > Hi to all,
> > trying to study a transition metal (Ru, Mn, Au) complex with the
> > electronic structure method PM6 I obtained this error message:
>
> >  ===== Routine Calling Stack =====
>
> >             6 val_create_parsing
> >             5 section_vals_parse
> >             4 section_vals_parse
> >             3 section_vals_parse
> >             2 section_vals_parse
> >             1 create_cp2k_input_reading
> >  **** file created by ****
> >  *
> >  *** 17:53:09 ERRORL2 in input_enumeration_types:enum_c2i err=-300
> > ***
> >  *** invalid value for enumeration:PM6
> > ***
> >  *
> >  *
> >  *** 17:53:09 ERRORL2 in input_enumeration_types:enum_c2i err=-300
> > ***
> >  *** invalid value for enumeration2:PM6
> > ***
> >  *
> >  WARNING non ionode asked for global logger
>
> >  ===== Routine Calling Stack =====
>
> >  Looking for words in the input similar to the unknown:
> >    'PM6'
>
> > I updated the source with CVS in June the 20th 2008
> > Follows my input.
>
> > Thanks in advance
> > Francesco
>
> > &FORCE_EVAL
> >   METHOD QS
> >   &DFT
> >      &POISSON
> >        POISSON_SOLVER WAVELET
> >        PERIODIC NONE
> >      &END POISSON
> >     &QS
> >       METHOD PM6
> >       &SE
> >       &END SE
> >     &END QS
> >     &SCF
> >       EPS_SCF 1.0E-4
> >       SCF_GUESS ATOMIC
> >       MAX_SCF 2000
> >       &PRINT
> >         &RESTART OFF
> >         &END RESTART
> >       &END PRINT
> >     &END SCF
> >   &END DFT
> >   &SUBSYS
> >     &CELL
> >       ABC 30.0 30.0 30.0
> >       UNIT ANGSTROM
> >       PERIODIC NONE
> >     &END CELL
> >     &COORD
> > ...
> >  xyz centered in the box
> > ...
> >     &END COORD
> >   &END SUBSYS
> > &END FORCE_EVAL
> > &GLOBAL
> >   PROJECT_NAME cp2k
> >   RUN_TYPE WFN_OPT
> >   PRINT_LEVEL MEDIUM
> > &END GLOBAL


More information about the CP2K-user mailing list