[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 the optimization works fine,  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 ?
Thanks Piero 

----- Original Message -----
From: pc229 at kent.ac.uk
Date: Friday, March 13, 2009 6:05 pm
Subject: Re: [Pw_forum] roblem with bfgs algorithm optimizer for spin polarized system
To: PWSCF Forum <pw_forum at pwscf.org>

> 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
> > skype: paulatz
> > www:   http://people.sissa.it/~paulatto/
> > 
> >      *** save italian brains ***
> >  http://saveitalianbrains.wordpress.com/
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> > 
> 
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