[CP2K:1202] PM6 how to

Teodoro Laino teodor... at gmail.com
Fri Jul 18 22:01:22 CEST 2008


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 or your version is outdated..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
>
>
>
> >




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