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

S Ling lingsa... at gmail.com
Mon Dec 19 19:02:12 CET 2016


Hi

Please try "TYPE 2PNT" instead.

SL



On 19 December 2016 at 17:50, David T <amazing... at gmail.com> wrote:

> 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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