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 <[email protected]> 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/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090313/cf9fd721/attachment.htm
