[Pw_forum] roblem with bfgs algorithm optimizer for spin polarized system

[pc229 at kent.ac.uk]

Thanks, 
the solution to the  problem was cell_dofree, removing it . It's work even if at the second SCF hemaite starts with absolute magnetization equal to 0.47, and after some cycles it's becoming higher 13 34 Bohr mag /cell. It is allright ?

----- Original Message -----
From: Lorenzo Paulatto <paulatto at sissa.it>
Date: Friday, March 13, 2009 4:20 pm
Subject: Re: [Pw_forum] roblem with bfgs algorithm optimizer for spin polarized system
To: PWSCF Forum <pw_forum at pwscf.org>

> On Fri, 13 Mar 2009 17:16:22 +0100, Giuseppe Mattioli 
> <giuseppe.mattioli at mlib.ism.cnr.it> wrote:
> 
> > I still suspect that
> > Piero's problem concerns some "electronic" stuff.
> 
> yes, of course, but if the minimization algorithm doesn't work 
> well it can take the system to some weird configuration that 
> have trouble converging... this is only a theory of course. Also 
> disabling charge and potential interpolation may help.
> 
> cheers
> 
> 
> 
> 
> -- 
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
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> 
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