Torsion scanning error

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Hello NWCHem Users

I am trying to scan along the torsion using the python pes_scan module but keep getting an error at the second torsion of 10 degrees

Input for python

python
from pes_scan import *
geom =
   geometry noprint adjust
zcoord
torsion 4 3 2 1 %f hooh constant
end
end

results = pes_scan(geom, [0], [180], 18, 'dft', task_energy)
end

task python

Here is the error

error:
Scanning NWChem input - results from point  1

-151.554631999


Scanning NWChem input - point 2 of 19


   geometry noprint adjust
zcoord
torsion 4 3 2 1 10.000000 hooh constant
end
end




                               NWChem Input Module
-------------------



!! warning, imposition of constraints did not converge. dqmax= 3.3D-01
------------------------------------------------------------------------
geom_impose_constraints: failure 0


I tried similar exercise for the angle : it worked fine
it is always the torsion that fails with the above error

Has anybody else gotten similar error ?
Please suggest what I can do to omit this error.
Any help is greatly appreciated

Thanks,
Pansy
P.S. I am using NWChem version 6.5

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Posts 20
I redid some checks
this error is generated if I am using either pes_scan or scan_input codes with NWChem only for 'dft' tasks
it works fine for 'scf' tasks

??

Pansy


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