[CP2K:1202] PM6 how to

Juerg Hutter hut... at pci.uzh.ch
Fri Jul 18 18:23:08 CEST 2008


Hi

works for me. Can you run the inputs in "../cp2k/tests/SE/regtest*"?

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Fri, 18 Jul 2008, 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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