[Pw_forum] A question on atomic magnetic moments

[Duy Le]

You should be able to fix magneticmoment of system at the desired
value (say 6, 6.5, 7) to see which one give you the lowest energy.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Sun, Feb 13, 2011 at 1:16 AM, Giovani Faccin
<faccin.giovani at gmail.com> wrote:
> 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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