[CP2K:8495] Line Search type not yet implemented in CG for TS search
lingsa... at gmail.com
Mon Dec 19 19:02:12 CET 2016
Please try "TYPE 2PNT" instead.
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:
> 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
> OPTIMIZER CG
> 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?
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