[Wien] engel vosko in lapw0

[Gerhard Fecher]

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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