PM6 how to

Francesco francesc... at gmail.com
Fri Jul 18 18:11:35 CEST 2008


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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