Adjusting the symmetry of the RTDB geometry

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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
Edited On 8:43:35 AM PDT - Thu, Jul 12th 2012 by Demian

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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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