| 2:49:42 PM PST - Tue, Jan 6th 2015 |
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Hello
I am running string calculation to get mep with three input geom
I was able to run it successfully with freezing the first and the end geoms
Now I am trying to run the same calculation by first freezing those geoms and then relaxing it
also I added the HASMIDDLE which allows the code to use the the "midgeom" geometry to be used as the midpoint (in this case the midgeom is a Transition state)
part of the input with string module
string
nhist 10
nbeads 10
maxiter 20
stepsize 0.10
print_shift 1
HASMIDDLE
- don't allow the end points of the path to move
freeze1 .true.
freezeN .true.
end
task dft string ignore
string
nbeads 20
maxiter 20
- allow the end points of the path to move
freeze1 .false.
freezeN .false.
end
task dft string ignore
the job runs for two beads and then ends with an unspecified error:
" zts_meps: gradient failed 0
This error has not yet been assigned to a category
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation"
Please suggest suitable changes
Pansy
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