geodesic of FES
Ross, Sun
sunshou... at yahoo.com.cn
Mon Mar 21 10:06:05 UTC 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
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