Line Search type not yet implemented in CG for TS search
David T
amazing... at gmail.com
Mon Dec 19 17:50:25 UTC 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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