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<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">
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<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>
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<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>
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