Dear Paolo,<br><br>Thanks for the reply.<br><br>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.<br>
<br>So something else is causing this. Unfortunately I've got no clue as to what could it be.<br><br>Should it be of any help, this is my input file:<br><br><br> &CONTROL<br>                 calculation = 'scf' ,<br>
                restart_mode = 'from_scratch' ,<br>                  wf_collect = .true. ,<br>                      outdir = './output' ,<br>                  pseudo_dir = '../pseudo/' ,<br>                      prefix = 'fe' ,<br>
               etot_conv_thr = 1.0D-9 ,<br>               forc_conv_thr = 1.0D-6 ,<br>                     tstress = .true. ,<br>                     tprnfor = .true. ,<br> /<br> &SYSTEM<br>                       ibrav = 1,<br>
                   celldm(1) = 43,<br>                         nat = 2,<br>                        ntyp = 1,<br>                     ecutwfc = 100 ,<br>                     ecutrho = 300 ,<br>                 occupations = 'smearing' ,<br>
                     degauss = 0.02 ,<br>                    smearing = 'methfessel-paxton' ,<br>                       nspin = 2 ,<br>   starting_magnetization(1) = 1.0,<br> /<br> &ELECTRONS<br>                    conv_thr = 1.0e-9 ,<br>
                 mixing_beta = 0.7 ,<br>             diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br>   Fe   58.69000  Fe.pbe-nd-rrkjus.UPF <br>ATOMIC_POSITIONS angstrom <br>   Fe      0.000000000    0.000000000    0.000000000    <br>
   Fe      2.047510       0.000000000    0.000000000    <br>K_POINTS automatic <br>  1 1 1   1 1 1 <br><br>Any suggestions are highly welcome.<br><br>Giovani<br><br><br><div class="gmail_quote">2011/2/12 Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>></span><br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div class="im"><br>
On Feb 11, 2011, at 17:09 , Giovani Faccin wrote:<br>
<br>
> My question: shouldn't those numbers be integers?<br>
<br>
</div>only in finite systems, if you neglect spin-orbit.<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Giovani<br>