String Error: zts meps: gradient failed 0
Clicked A Few Times
2:49:42 PM PST - Tue, Jan 6th 2015
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

  1. 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

  1. 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

Forum Regular
5:25:47 PM PST - Sat, Feb 14th 2015
For many modules in NWChem this would typically indicate that for some reason the SCF at one of the beads did not converge. You may want to check the convergence of the DFT calculation. If it seems to be converging but just not getting there in the default 20 iterations then please add a DFT block with for example:

  dft

     maxiter 100

  end

That should give the DFT module more of a chance to get the calculation converged.


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