<html>
  <head>
    <meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
  </head>
  <body>
    <p>Hello <br>
    </p>
    <p>the sign of magnetization just means that you have more occupied
      states in the down channel than in the up channel. But this should
      be symmetric: if you had started with starting_magnetization=1 for
      Ni you would have a final positive total magnetization and these
      two results are physically equivalent. The up and down naming of
      the channels is just conventional.</p>
    <p>The meaning of this result is that the occupations of the d
      states of Ni allow a magnetic solution. You should in principle
      compare the total energy of this solution with the one obtained
      for the non magnetic solution to say that this is the ground state
      solution. <br>
    </p>
    <p>As for your system being ferromagnetic, you cannot tell that rom
      this calculation. For saying whether a system is ferromagnetic or
      not you should compare different magnetic patterns and for doing
      such patterns one needs to have more than 1 magnetic ion in your
      system and initialize them with different starting magnetizations.
      <br>
    </p>
    <p>I hope this helps</p>
    <p>regards Pietro</p>
    <p>P.S.  For nspin=2 the angle input variables are neglected they
      are only used in magnetic non collinear calculations.<br>
    </p>
    <div class="moz-cite-prefix">On 27/09/20 22:57, Ismail BENAICHA
      wrote:<br>
    </div>
    <blockquote type="cite"
cite="mid:CAFRKRO7fvmr4y0d00LhCyiVvhyNaoKm_C8A7E=5pK_yCv9e-2w@mail.gmail.com">
      <meta http-equiv="content-type" content="text/html; charset=UTF-8">
      <div dir="ltr">
        <div dir="ltr">
          <div dir="ltr">
            <div dir="ltr">
              <div dir="ltr">
                <div>
                  <pre style="white-space:pre-wrap;color:rgb(0,0,0)">Dear Users </pre>
                  <pre style="white-space:pre-wrap;color:rgb(0,0,0)">i run a SCF calculation for my suppercell ZnO:Ni with starting magnetization=0 for Zn and O, and starting magnetization=-1 for Ni, then I got a negative sign of total magnetization</pre>
                  <pre style="white-space:pre-wrap;color:rgb(0,0,0)">------</pre>
                  <pre><font color="#000000"><span style="white-space:pre-wrap">     total magnetization       =    -4.00 Bohr mag/cell
     absolute magnetization    =     4.07 Bohr mag/cell
</span></font></pre>
                  <pre><font color="#000000"><span style="white-space:pre-wrap">------ </span></font></pre>
                  <pre><font color="#000000"><span style="white-space:pre-wrap">what does this mean?  is a ferromagnetic system ? </span></font></pre>
                  <pre><font color="#000000"><span style="white-space:pre-wrap">this is my Input file </span></font></pre>
                  <pre><font color="#000000"><span style="white-space:pre-wrap">------------</span></font></pre>
                  <pre><font color="#000000"><span style="white-space:pre-wrap">&CONTROL
    calculation = 'scf'
        restart_mode='from_scratch'
outdir    ='./outdir6'
prefix    = 'zno6NewQE'
pseudo_dir  = "/data/i.benaicha/pseudo"
verbosity='high'
/

&SYSTEM
    a                         =  1.31564e+01
    angle1(1)                 =  0.00000e+00
    angle1(2)                 =  0.00000e+00
    angle1(3)                 =  0.00000e+00
    angle2(1)                 =  0.00000e+00
    angle2(2)                 =  0.00000e+00
    angle2(3)                 =  0.00000e+00
    c                         =  5.30682e+00
    degauss                   =  1.00000e-02
    ecutrho                   =  6.71551e+02
    ecutwfc                   =  7.46168e+01
    hubbard_u(1)              =  1.00000e+01
    hubbard_u(2)              =  7.00000e+00
    hubbard_u(3)              =  6.40000e+00
    ibrav                     = 4
    lda_plus_u                = .TRUE.
    nat                       = 64
    nosym                     = .FALSE.
    nspin                     = 2
    ntyp                      = 3
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  0.00000e+00
    starting_magnetization(2) =  0.00000e+00
    starting_magnetization(3) =  -1.0
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 200
    mixing_beta      =  7.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

K_POINTS {automatic}
 1  1  2  0 0 0

ATOMIC_SPECIES
Zn     65.39000  Zn_pbe_v1.uspp.F.UPF
O      15.99940  O.pbe-n-kjpaw_psl.0.1.UPF
Ni     58.69340  ni_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS {crystal}
Zn      0.084466   0.168932   0.000559
Zn      0.168932   0.084466   0.511027
O       0.084466   0.168932   0.387712
O       0.168932   0.084466   0.898180
Zn      0.084466   0.418932   0.000559
Zn      0.168932   0.334466   0.511027
O       0.084466   0.418932   0.387712
O       0.168932   0.334466   0.898180
Zn      0.084466   0.668932   0.000559
Zn      0.168932   0.584466   0.511027
O       0.084466   0.668932   0.387712
O       0.168932   0.584466   0.898180
Zn      0.084466   0.918932   0.000559
Zn      0.168932   0.834466   0.511027
O       0.084466   0.918932   0.387712
O       0.168932   0.834466   0.898180
Zn      0.334466   0.168932   0.000559
Zn      0.418932   0.084466   0.511027
O       0.334466   0.168932   0.387712
O       0.418932   0.084466   0.898180
Zn      0.334466   0.418932   0.000559
Zn      0.418932   0.334466   0.511027
O       0.334466   0.418932   0.387712
O       0.418932   0.334466   0.898180
Zn      0.334466   0.668932   0.000559
Ni      0.418932   0.584466   0.511027
O       0.334466   0.668932   0.387712
O       0.418932   0.584466   0.898180
Zn      0.334466   0.918932   0.000559
Zn      0.418932   0.834466   0.511027
O       0.334466   0.918932   0.387712
O       0.418932   0.834466   0.898180
Zn      0.584466   0.168932   0.000559
Zn      0.668932   0.084466   0.511027
O       0.584466   0.168932   0.387712
O       0.668932   0.084466   0.898180
Zn      0.584466   0.418932   0.000559
Zn      0.668932   0.334466   0.511027
O       0.584466   0.418932   0.387712
O       0.668932   0.334466   0.898180
Zn      0.584466   0.668932   0.000559
Zn      0.668932   0.584466   0.511027
O       0.584466   0.668932   0.387712
O       0.668932   0.584466   0.898180
Zn      0.584466   0.918932   0.000559
Zn      0.668932   0.834466   0.511027
O       0.584466   0.918932   0.387712
O       0.668932   0.834466   0.898180
Ni      0.834466   0.168932   0.000559
Zn      0.918932   0.084466   0.511027
O       0.834466   0.168932   0.387712
O       0.918932   0.084466   0.898180
Zn      0.834466   0.418932   0.000559
Zn      0.918932   0.334466   0.511027
O       0.834466   0.418932   0.387712
O       0.918932   0.334466   0.898180
Zn      0.834466   0.668932   0.000559
Zn      0.918932   0.584466   0.511027
O       0.834466   0.668932   0.387712
O       0.918932   0.584466   0.898180
Zn      0.834466   0.918932   0.000559
Zn      0.918932   0.834466   0.511027
O       0.834466   0.918932   0.387712
O       0.918932   0.834466   0.898180

------------------</span></font></pre>
                  <pre><font color="#000000"><span style="white-space:pre-wrap">thank you for your help </span></font></pre>
                  <pre><font color="#000000"><span style="white-space:pre-wrap">
</span></font></pre>
                </div>
                -- <br>
                <div dir="ltr" class="gmail_signature">
                  <div dir="ltr">
                    <div dir="ltr">
                      <div dir="ltr">
                        <div dir="ltr">
                          <div dir="ltr">
                            <div dir="ltr">
                              <div dir="ltr"><b><font size="2"
                                    face="georgia, serif">Benaicha
                                    Ismail </font></b>
                                <div><span style="text-align:center"><font
                                      size="2" face="georgia, serif"
                                      color="#351c75">Ph.D student.
                                      Calculation and Modeling of
                                      Physical Properties of Solid
                                      Materials at (LPMC-UIT. FS.
                                      Kénitra)</font></span><br>
                                </div>
                                <div>
                                  <div><span style="font-weight:600"><font
                                        size="2" color="#0000ff">Email-1-</font></span><span
style="color:rgb(51,54,172);font-size:10.79px;font-weight:600"> :</span><font
                                      style="color:rgb(17,85,204)"
                                      size="2" face="georgia, serif"><a
href="mailto:benaicha.ismail@uit.ac.ma" style="color:rgb(17,85,204)"
                                        target="_blank"
                                        moz-do-not-send="true">benaicha.ismail@uit.ac.ma</a></font></div>
                                  <div><font size="2" color="#0000ff"><b>Email-2-</b></font><span
style="color:rgb(51,54,172);font-size:10.79px;font-weight:600"> :</span><font
                                      style="color:rgb(17,85,204)"
                                      size="2" face="georgia, serif"><a
href="mailto:ismail.benaicha@gmail.com" style="color:rgb(17,85,204)"
                                        target="_blank"
                                        moz-do-not-send="true">ismail.benaicha@gmail.com</a></font></div>
                                </div>
                                <div>                 <a
                                    href="https://www.facebook.com/profile.php?id=100011444409108"
                                    target="_blank"
                                    moz-do-not-send="true"><img
src="https://docs.google.com/uc?export=download&id=1lDjcvUg2jf9IwjSCX-nqlOKSUIQo1Yr2&revid=0BytILb9BuaaTZGk0dEdLNHowbk9SVUgxc2lHb1FZMEFKdi9FPQ"
                                      moz-do-not-send="true"></a> <a
                                    href="https://www.linkedin.com/in/ismail-benaicha-367782105/"
                                    target="_blank"
                                    moz-do-not-send="true"><img
src="https://docs.google.com/uc?export=download&id=15ufaxyxETYkt5fN_yNjTKnHfv_jnUgo-&revid=0BytILb9BuaaTMEFPR1ZpZ0Exa1krMnFNa2h6V3VPQ0V6QUVBPQ"
                                      moz-do-not-send="true"></a> .<br>
                                </div>
                              </div>
                            </div>
                          </div>
                        </div>
                      </div>
                    </div>
                  </div>
                </div>
              </div>
            </div>
          </div>
        </div>
      </div>
      <div id="DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br>
        <table style="border-top:1px solid #d3d4de">
          <tbody>
            <tr>
              <td style="width:55px;padding-top:13px"><a
href="https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail"
                  target="_blank" moz-do-not-send="true"><img
src="https://ipmcdn.avast.com/images/icons/icon-envelope-tick-round-orange-animated-no-repeat-v1.gif"
                    alt="" style="width: 46px; height: 29px;"
                    moz-do-not-send="true" width="46" height="29"></a></td>
              <td
style="width:470px;padding-top:12px;color:#41424e;font-size:13px;font-family:Arial,Helvetica,sans-serif;line-height:18px">Virus-free.
                <a
href="https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail"
                  target="_blank" style="color:#4453ea"
                  moz-do-not-send="true">www.avast.com</a> </td>
            </tr>
          </tbody>
        </table>
      </div>
      <br>
      <fieldset class="mimeAttachmentHeader"></fieldset>
      <pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
    </blockquote>
  </body>
</html>