[Pw_forum] A question on atomic magnetic moments

[Giovani Faccin]

Dear Paolo,

Thanks for the reply.

Just to make sure that the simulation cell size is not an issue (so that the
system is really finite), I've tested different possibilities, including
some quite big cells. Still, after a certain size the value of the
magnetization is converging to 6.82 instead of the expected 6.

So something else is causing this. Unfortunately I've got no clue as to what
could it be.

Should it be of any help, this is my input file:


 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      outdir = './output' ,
                  pseudo_dir = '../pseudo/' ,
                      prefix = 'fe' ,
               etot_conv_thr = 1.0D-9 ,
               forc_conv_thr = 1.0D-6 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 43,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 100 ,
                     ecutrho = 300 ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = 1.0,
 /
 &ELECTRONS
                    conv_thr = 1.0e-9 ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
   Fe   58.69000  Fe.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS angstrom
   Fe      0.000000000    0.000000000    0.000000000
   Fe      2.047510       0.000000000    0.000000000
K_POINTS automatic
  1 1 1   1 1 1

Any suggestions are highly welcome.

Giovani


2011/2/12 Paolo Giannozzi <giannozz at democritos.it>

>
> On Feb 11, 2011, at 17:09 , Giovani Faccin wrote:
>
> > My question: shouldn't those numbers be integers?
>
> only in finite systems, if you neglect spin-orbit.
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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-- 
Giovani
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