[gpaw-users] PW91 functional

[Nichols A. Romero]

Michael, 

So you are saying that you would expect 
PBE total energy = 4 * PW91 total energy 

This was for a two-atom cell. 

That seems quite large... even for a total energy. You don't even see that kind of 
a difference between PBE and LDA. 

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 


----- "Michael Walter" <Michael.Walter at fmf.uni-freiburg.de> wrote: 
> 
> 
> 
> 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 
> Address: Freiburger Materialforschungszentrum 
> Stefan-Meier-Straße 21 
> D-79104 Freiburg i. Br. 
> Germany 
> Tel.: +49 761 203 4758 and +49 761 203 7695 
> Fax: +49 761 203 4701 
> email: Michael.Walter at fmf.uni-freiburg.de 
> www: http://omnibus.uni-freiburg.de/~mw767 
> 
>
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