[CP2K:8495] Line Search type not yet implemented in CG for TS search

David T amazing... at gmail.com
Tue Dec 20 11:10:11 CET 2016


Hi Ling

thanks for helping. 

Actually I have had looked here in the groups I had already tried that but 
it was not working.

I found the problem was due to the fact you need to specify 2PNT also out 
of the TRANSITION STATE BLOCK, I guess otherwise CP2K overwrites it.

Here the working input for future references

  &GEO_OPT
     MAX_DR     3.000E-003
     MAX_FORCE  4.50E-004
     MAX_ITER   200
     OPTIMIZER  CG
        &CG
          &LINE_SEARCH
             TYPE 2PNT
          &END LINE_SEARCH
        &END 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 2PNT
                &END LINE_SEARCH
             &END CG
          &END ROT_OPT
        &END DIMER
    &END TRANSITION_STATE  
  &END GEO_OPT
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