automatic symmetry calculation halts calculation

[Drew Parsons]

I'm trying to calculate the energy of a tetrahydrofuran molecule in its own medium (COSMO thf).  I haven't requested a symmetry calculation, but nwchem 6.8 automatically detects it as symmetry Cs. (v6.8 is the version provided by the computing facility, v7.1 is not installed).

However  nwchem then objects to its own symmetry calculation and refuses to proceed:

  sym_geom_project: sym_center_map is inconsistent with requested accuracy                   1

What's going wrong?

Input file is

THF.nw

-----------------------------------------------------------------------------------------

start THF
 title "THF in THF"
 charge 0
 geometry
   load format xyz THF_initial.xyz
 end
 basis
   *  library 3-21g
 end
 dft
   direct
   iterations 100
   noprint "final vectors analysis"
 end
task dft
cosmo
   solvent thf
end
driver
  maxiter 200
  xyz
end
task dft optimize
------------------------------------------------------------------------

Geometry (initial guess) is
THF_initial.xyz

----------------------------------------------------------------------

13
 thf
C     -0.03391    1.09337   -0.03487
C     -1.32542    0.27515    0.02382
O     -1.00805   -1.10163   -0.13204
C      0.39141   -1.29586    0.02385
C      1.09209    0.06288   -0.03752
H      0.04383    1.78561    0.82263
H     -0.00114    1.73216   -0.93588
H     -2.03474    0.50513   -0.78749
H     -1.85879    0.38841    0.98375
H      0.68298   -1.98356   -0.78622
H      0.55179   -1.81527    0.98471
H      1.72121    0.15229   -0.94151
H      1.77874    0.20132    0.81679
--------------------------------------------------------------------------

[Edoardo Aprà]

You can modify your geometry line as a work-around for this bug in the autosym code.

You can either use

geometry autosym 0.2

  load format xyz THF_initial.xyz
end

and this will detect Cs point group symmetry,

or you can use

geometry autosym 0.001

  load format xyz THF_initial.xyz
end

and this will detect C1 point group symmetry.

[Drew Parsons]

Thanks Edoardo,  that gets the job done.