TS optimization

Lekpa Duukori duu... at gmail.com
Mon Jul 14 10:27:18 CEST 2008


Hello All

I have some difficulties with doing a transition state optimization in cp2k

It successfully  runs the first OT step then  produces the following error

 *
 *** 10:14:06 ERRORL2 in bfgs_optimizer:geoopt_bfgs processor      0
***
 *** err=-1000 UNIMPLEMENTED, BFGS method not yet working with for DIMER
***
 *** or CELL_OPT
***
 *

 ===== Routine Calling Stack =====

            8 geoopt_bfgs
            7 cp_rot_opt
            6 cp_eval_at_ts
            5 cp_eval_at
            4 cp_cg_main
            3 geoopt_cg
            2 cp_geo_opt
            1 CP2K

I tried adding &TRANSITION_STATE
                                  &DIMER
                                             &ROT_POT

then choose a different minimizer but nothing changed (at the top level in
the &GEO_OPT section I am also using CG minimizer)

I am using a cp2k compilation from 228/04/09. This is the motion section of
my input file

&MOTION
  &GEO_OPT
     TYPE TRANSITION_STATE
#     &TRANSITION_STATE
#       &DIMER
#               &ROT_OPT
#                       OPTIMIZER CG
#               &ROT_OPT
#       &END DIMER
#     &END TRANSITION_STATE
     OPTIMIZER CG
     MAX_ITER 500
  &END GEO_OPT
&END MOTION

Is it that TS optimization cannot be done yet?

thanks

Lekpa
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20080714/817c838f/attachment.html>


More information about the CP2K-user mailing list