[Pw_forum] problems computing cholesky decomposition

[Lorenzo Paulatto]

On Wed, September 17, 2008 06:18, ambavale sagar wrote:
>  while using cell-dynamics = 'bfgs'.

Hi Ambavale,
This question have been asked a few times, several answers have been
given, I think you can find some help by searching the mailing list
archives.

I have met those errors a lot of times, usually when the cell shrinks too
much during a variable cell relaxation, and a few times when two atoms got
very close toghether during a bfgs relaxation. Furthermore it usually
always happens on the first iteration with bad pseudopotential (which is
not your case, if you used one from the pwscf web site)

Usually changing the initial conditions a bit solves the problem. e.g.
taking a more reasonable first guess on the structure, or slowing down the
initial steps of the relax algorithm.

regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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