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&#39;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&#39;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> &amp;CONTROL<br>                 calculation = &#39;scf&#39; ,<br>
                restart_mode = &#39;from_scratch&#39; ,<br>                  wf_collect = .true. ,<br>                      outdir = &#39;./output&#39; ,<br>                  pseudo_dir = &#39;../pseudo/&#39; ,<br>                      prefix = &#39;fe&#39; ,<br>
               etot_conv_thr = 1.0D-9 ,<br>               forc_conv_thr = 1.0D-6 ,<br>                     tstress = .true. ,<br>                     tprnfor = .true. ,<br> /<br> &amp;SYSTEM<br>                       ibrav = 1,<br>
                   celldm(1) = 43,<br>                         nat = 2,<br>                        ntyp = 1,<br>                     ecutwfc = 100 ,<br>                     ecutrho = 300 ,<br>                 occupations = &#39;smearing&#39; ,<br>
                     degauss = 0.02 ,<br>                    smearing = &#39;methfessel-paxton&#39; ,<br>                       nspin = 2 ,<br>   starting_magnetization(1) = 1.0,<br> /<br> &amp;ELECTRONS<br>                    conv_thr = 1.0e-9 ,<br>
                 mixing_beta = 0.7 ,<br>             diagonalization = &#39;david&#39; ,<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">&lt;<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>&gt;</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>
&gt; My question: shouldn&#39;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&amp;Physics&amp;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>