Adjusting the symmetry of the RTDB geometry

Just Got Here

9:41:04 AM PDT - Thu, Jul 12th 2012

Hello,

I'm just getting started with NWChem, and I'm falling in love with the cleanliness of the restarts from the rtdb.

Is it possible to restart optimizations with point group adjustments (ie. reduced symmetry) from the RTDB? The documentation states that geometry adjust cannot be used for this: the following should not work

 echo

 restart test

 geometry

   adjust

   symmetry c1

 end

 task dft optimize

is there an easy way to do this? one possibility would be to write out an xyz file and the load it into a new geometry object. Is this easy to do from the RTDB? clearly, i can get the xyz from the output and start fresh, but I'm working hard at being lazy!

something like:

 echo

 restart test

 rtdb_dump_xyzgeometry(tmp.xyz)

 geometry

   symmetry c1

   load format xyz tmp.xyz

 end

 task dft optimize

Thanks!
Demian

Forum Vet

3:00:39 PM PDT - Mon, Jul 16th 2012
We do not have a function for that. One can have many geometries on the RTDB, one would have to specify whcich geometry, etc. The easiest way would be to take the final geometry from the output and use it as an input. Bert Quote:Demian Jul 12th 4:41 pm Hello, I'm just getting started with NWChem, and I'm falling in love with the cleanliness of the restarts from the rtdb. Is it possible to restart optimizations with point group adjustments (ie. reduced symmetry) from the RTDB? The documentation states that geometry adjust cannot be used for this: the following should not work echo restart test geometry adjust symmetry c1 end task dft optimize is there an easy way to do this? one possibility would be to write out an xyz file and the load it into a new geometry object. Is this easy to do from the RTDB? clearly, i can get the xyz from the output and start fresh, but I'm working hard at being lazy! something like: echo restart test rtdb_dump_xyzgeometry(tmp.xyz) geometry symmetry c1 load format xyz tmp.xyz end task dft optimize Thanks! Demian

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