<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<br></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"><br></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 color="#0000ff" size="2">Email-1-</font></span><span style="color:rgb(51,54,172);font-size:10.79px;font-weight:600"> :</span><font size="2" face="georgia, serif" style="color:rgb(17,85,204)"><a href="mailto:benaicha.ismail@uit.ac.ma" style="color:rgb(17,85,204)" target="_blank">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 size="2" face="georgia, serif" style="color:rgb(17,85,204)"><a href="mailto:ismail.benaicha@gmail.com" style="color:rgb(17,85,204)" target="_blank">ismail.benaicha@gmail.com</a></font></div></div><div>                 <a href="https://www.facebook.com/profile.php?id=100011444409108" target="_blank"><img src="https://docs.google.com/uc?export=download&id=1lDjcvUg2jf9IwjSCX-nqlOKSUIQo1Yr2&revid=0BytILb9BuaaTZGk0dEdLNHowbk9SVUgxc2lHb1FZMEFKdi9FPQ"></a> <a href="https://www.linkedin.com/in/ismail-benaicha-367782105/" target="_blank"><img src="https://docs.google.com/uc?export=download&id=15ufaxyxETYkt5fN_yNjTKnHfv_jnUgo-&revid=0BytILb9BuaaTMEFPR1ZpZ0Exa1krMnFNa2h6V3VPQ0V6QUVBPQ"></a> .<br></div></div></div></div></div></div></div></div></div></div></div></div></div></div><div id="DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br>
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