[QE-users] negative sign of magnetization

[Pietro Delugas]

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-:benaicha.ismail at uit.ac.ma <mailto:benaicha.ismail at uit.ac.ma>
> *Email-2-*:ismail.benaicha at gmail.com <mailto:ismail.benaicha at gmail.com>
> <https://www.facebook.com/profile.php?id=100011444409108> 
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