Line Search type not yet implemented in CG for TS search

David T amazing... at gmail.com
Mon Dec 19 18:50:25 CET 2016


Dear All

I am having quite a lot of problems trying to calculate transition state.
After having searched and read here in the groups I managed to arrive to 
the attached input in which I use this setting:

  &GEO_OPT
     MAX_DR     3.000E-003
     MAX_FORCE  4.50E-004
     MAX_ITER   200
     OPTIMIZER  CG
     RMS_DR     1.50E-003
     RMS_FORCE  3.00E-004
     STEP_START_VAL 0
     TYPE TRANSITION_STATE
     &TRANSITION_STATE
       &DIMER
          &ROT_OPT
             OPTIMIZER CG
             &CG
               &LINE_SEARCH
                  TYPE NONE
             &END LINE_SEARCH
          &END CG
          &END ROT_OPT
        &END DIMER
    &END TRANSITION_STATE  
  &END GEO_OPT

Despite having set LINEAR SEARCH to NONE cp2k still complains saying that:

  Line Search type not yet implemented in CG for TS search.

so I am lost and I don't know how to proceed and I am quite desperate :-(

anyone have a suggestion or can help?

Cheers
Davide
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