Re: [SIESTA-L] A magnetic structure going nonmagnetic

2007/11/9, Marcos Verissimo Alves <[EMAIL PROTECTED]>: > > Hi Vasilii, > > Vous avez écrit / You have written / Lei ha scritto / Você escreveu... > Vasilii Artyukhov > > Hi everybody, > > > > I have a somewhat awkward question. I'm relaxing a structure that is > > supposed to be magnetic. This mean

Re: [SIESTA-L] A magnetic structure going nonmagnetic

Hi Vasilii, Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Vasilii Artyukhov > Hi everybody, > > I have a somewhat awkward question. I'm relaxing a structure that is > supposed to be magnetic. This means, a SCF run with a broken initial spin > symmetry gives a nonzero magne

Re: [SIESTA-L] A magnetic structure going nonmagnetic

Are you sure that you are using Save Data and DM,and CG files. First check it. If your AFM calculations converge to a non-zero magnetic value that means a Ferrimagnetic (FIM) soloution, but have to be very careful to make any conclusion. You have to check the total energies of FIM and AFM(you

[SIESTA-L] A magnetic structure going nonmagnetic

Hi everybody, I have a somewhat awkward question. I'm relaxing a structure that is supposed to be magnetic. This means, a SCF run with a broken initial spin symmetry gives a nonzero magnetic moment. But then, after some relaxation steps (unfortunately, SIESTA only outputs the magnetic moment at th