PM6 how to

[Francesco]

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

[Juerg Hutter]

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...@pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------

[Teodoro Laino]

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 or your version is outdated..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..

[Francesco]

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

anyway, THANKS a lot
Francesco