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[Vincent Chevrier <vincent.chevrier@dahn.phys.dal.ca>]

Hi,

I'm trying to perform structural optimization on a disordered cell (nsym
1). I first did an atomic position optimization using ionmov 2 optcell 0.
I then do a full optimization using ionmov 2 optcell 2 as suggested.

Attached is a figure showing the cell volume as well as the maximum
gradient found in the structure.  The volume flatlines for a fairly long
time (28 broyden steps) around 850 bohr^3 which is what I would expect. It
then "blows up" to almost twice the volume.

Are there any parameters (nnsclo?, nline?) which can help prevent this
type of behaviour? Any suggestions?

Thanks

Vincent

Attachment: ucvol_70-21.pdf
Description: Adobe PDF document