[gpaw-users] PW91 functional

[Michael Walter]

2010/4/21 Nichols A. Romero <naromero at alcf.anl.gov>

> Hi,
>
> Someone at Argonne is interested in doing a calculation with PW91 GGA
> functional
>
> I performed a test with xc='PW91' and re-using a PBE setup but the energies
> seemed crazy. They were 4 times lower in energy than the corresponding
> LDA/PBE calculation.
> Does any one have any idea as to what might be going on?
>

Better use also the PW91 setup. While the total energies differ a lot, the
relative energies are very similar to PBE in my experience.

Michael


> Nichols A. Romero, Ph.D.
> Argonne Leadership Computing Facility
> Argonne National Laboratory
> Building 240 Room 2-127
> 9700 South Cass Avenue
> Argonne, IL 60490
> (630) 252-3441
>
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Michael Walter
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