geodesic of FES

Ross, Sun sunshou... at yahoo.com.cn
Mon Mar 21 11:06:05 CET 2011


Hi everyone,
I used fes.popt to calculate the geodesic line between two minima of
FES with following input:
-----------------------
  -cp2k  -dp 0.01 0.01 -ndim 2 -ndw 1 2  -find-minima -find-path -
point-a 1.149569    0.926755 -0.066854 -point-b 1.959569    0.126755
-0.142021  -mep-kb 0.1 -mep-nreplica 10 -mep-iter 10000
----------------------- The SQRT(diff) are about 0.2.

The geodesic looks no so good. Would anybody help me? Thanks in
advance.

Best regards,
Ross




More information about the CP2K-user mailing list