[Wien] engel vosko in lapw0

[Michael Gurnett]

I'm using option 25. I better check that I'm not using the wrong option

Michael


On Sat, 2006-10-28 at 11:33 +0200, Gerhard Fecher wrote:
> I recently used option 26 for Si, Ge, GaAs, CoTiSb and other materials, but could not find any problems (runtime was rather the same like with pbe96 and now extremly large files were prduced),
> may be it depends on your system ?
> 
> Ciao
> Gerhard
> 
> 
> -----Ursprüngliche Nachricht-----
> Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Michael Gurnett
> Gesendet: Sa 28.10.2006 09:31
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] engel vosko in lapw0
>  
> Asked this a couple of days ago, but never got an answer, so I'd thought
> I'd try again. What I really would like to know is what is there in the
> EV-GGA code that requires a huge amount of memory usage at the final
> part of lapw0. Memory consumption is pretty much the same the first 27
> minutes as regular GGA. However, at about this time memory requirements
> go up to about 3.7 Gb for lapw0 causing it do rely on swap space. The
> last "4 minutes" of lapw0 end up taking about 3 hrs. Is it a known fact
> that EV is more memory hungry.
> 
> Michael 
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