Plane wave DFT- crystal optimizations

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2:11:00 PM PDT - Tue, May 28th 2013
Hi,

I was looking at the functionality of plane wave DFT in the new 6.3 release and before I do the install and testing, I wondering about the capability for doing geometry and unit cell optimizations for organic crystals. Are their any limitations on the space group symmetry the program recognizes? Any comments on the parallel performance (multi-core nodes as well as multinode) of this part of the code would also be appreciated.

Thanks, Anita

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11:48:25 AM PDT - Wed, May 29th 2013
Yes, NWChem's plane wave DFT capability can do geometry and unit cell optimizations for organic crystals. One of the tutorials http://www.nwchem-sw.org/index.php/Release62:Plane-Wave_Density_Functional_Theory#NWPW_Tut... gives you some examples.

All the space groups available can be found here: http://www.nwchem-sw.org/index.php/Release62:Geometry#Names_of_3-dimensional_space_groups

The scalability and parallel performance is extremely good. See some of the benchmark results at http://www.nwchem-sw.org/index.php/Benchmarks#Parallel_performance_of_Ab_initio_Molecular_...


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