I'm doing a sequence of geometry optimizations of some molecules. After I'm done with these optimizations, I'd like to use the optimized geometries as the starting point for a neb calculation. Thus, I'm attempting to keep nwchem from changing the geometry: I've set nocenter, I'm not doing any symmetry detection (I don't know whether that makes a difference).
My input geometry, as echoed in the output file is:
geometry noautoz nocenter
Si 0.66377285 0.11045861 -1.41086290
Si 2.05119755 0.04712728 0.40799947
Si 1.14950827 4.15097940 -1.82083950
Si 1.62781617 4.06542642 0.37169768
Si 1.34623317 -3.86647020 0.27463459
Si 0.90974994 -3.87510485 -2.09529780
(deleted after this point)
After nwchem reads in the geometry, it then outputs:
1 Si 14.0000 0.73890835 0.12506456 -1.30142368
2 Si 14.0000 1.96142044 0.05841406 0.63202929
3 Si 14.0000 1.30732983 4.15677700 -1.69132079
4 Si 14.0000 1.59137813 4.08097149 0.53508598
5 Si 14.0000 1.22357859 -3.84764092 0.46076888
(deleted after this point)
Which indicates that it has changed the geometry at least a little bit. Is there something that I can set so that it doesn't do any translations of the geometry at all? It probably isn't a big deal, but if I'm not careful of all of the geometries, the bead interpolation in neb can find some pretty wierd structures.
Thanks in advance,
Rick
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