<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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