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: [email protected] 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/ > > _______________________________________________ > > 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/20090313/14b5fa3e/attachment.htm
