Hello
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.
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.
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.
I hope this helps
regards Pietro
P.S. For nspin=2 the angle input variables are neglected they are only
used in magnetic non collinear calculations.
On 27/09/20 22:57, Ismail BENAICHA wrote:
Dear Users
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
------
total magnetization = -4.00 Bohr mag/cell absolute magnetization =
4.07 Bohr mag/cell
------
what does this mean? is a ferromagnetic system ?
this is my Input file
------------
&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 ------------------
thank you for your help
--
*Benaicha Ismail *
Ph.D student. Calculation and Modeling of Physical Properties of Solid
Materials at (LPMC-UIT. FS. Kénitra)
Email-1-:[email protected] <mailto:[email protected]>
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