The ABINIT Users Mailing List ( CLOSED )

["Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>]

Marc Torrent wrote:

> PS: I have some issue (crash) when I use mkmem/=0 (for other runs)... I 
> will study the problem. Can you test without mkmem=0 ?

Bingo ! The problem disappears if I don't use mkmem. But the cutoff I'm 
using is very low (2 Ha) just so I can test it, even so it took up 200Mb 
of RAM. This is impractical if I use an in-core algorithm for my problem 
(some 200 Gb of RAM would perhaps be required).

Hope you can trace the error soon.

Is it possible for the development team to implement an overlap 
population analysis in the code ? A crystal orbital overlap population 
or a crystal orbital hamilton population would be nice to have.


--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
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