The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Better! Ok, from the occupations you have for the different kpoints, your 
images are clearly interacting. You still haven't told us if you want to 
simulate isolated molecules (in which case you need a bigger box) or a 
monoatomic wire, in which case your z direction should be smaller for the 
wire to be continuous, and the x and y should be larger to avoid 
interwire interactions.

try to have fun anyway, this is the most painful part of abinit (sc 
convergence with vacuum).

Matthieu

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Matthieu Verstraete             mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1        tel: +32 10 47 33 59
B-1348 Louvain-la-Neuve  Belgium            fax: +32 10 47 34 52