​Dear colleagues

> thanks for your responses. I provide the scf file for 2-atom cell and the
> corresponding 128-atom supercell, respectively.
> ​ ​
>
>
I emphasize that ​
>  for the 2-atom cell, i obtained the following:
>

*   ​ ​*t
​​
otal magnetization       =
​  ​
  -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

​ and for the 128-atom supercell, the following was obtained:

​

​ ​
total magnetization       =    10.49 Bohr mag/cell
     absolute magnetization    =    12.94 Bohr mag/cell

​Thank you.​

Abdulrafiu Tunde RAJI
​
​
School of Interdisciplinary Research and Graduate
​ ​
Studies (SIRCGS),
University of South Africa (UNISA),
Mucklenuek
​,​

Pretoria 0003,
South Africa.

> ​
>
> ***2-atom cell*****​
>
>
&control
>     calculation='scf'
>     restart_mode='from_scratch',
>     pseudo_dir = '../pseudos_silic/',
>     outdir='./scr.Silicene'
>     prefix='Si'
>     tprnfor = .true.,
>     tstress = .true.
>  /
>
>  &system
>     ibrav=0,
>     celldm(1) = 7.32044250487141336354,
>     nat=2,
>     ntyp=1,
>     nspin = 2,
>     ecutwfc=50
>     ecutrho = 600.0,
>     occupations='smearing',
>     smearing='methfessel-paxton',
>     starting_magnetization(1) = 1.0
>     degauss=0.015
>
>  /
>  &electrons
>     diagonalization='david'
>     conv_thr = 1.0e-8
>     mixing_beta = 0.5
>     mixing_mode = 'local-TF'
>     electron_maxstep = 300
> ! /
> !&ions
> ! ion_dynamics = 'bfgs'
> /
> ATOMIC_SPECIES
> Si  28.0855 Si.pbe-n-van.UPF
>
> ATOMIC_POSITIONS  angstrom
>  Si   0.0        0.       0.0
>  Si   -1.935    -1.1171727531     0.44
>
> CELL_PARAMETERS hexagonal
> 1             0.00              0.00
> 0.500000     -0.86602540378     0.00
> 0.00          0.00              4.64452797455544311118
>
> K_POINTS automatic
> 12      12       1       0        0       0
> --------------------------------------------------------------
>
> ​**128 -atom cell****
> -------------
> &control
>     calculation='scf'
>     restart_mode='from_scratch',
>     pseudo_dir = '/home/rajiat/workdir_silicine/pseudos_si/',
>     outdir='./scr.Silicene/Sik331_scr'
>     prefix='Si_k331'
>     tprnfor = .true.,
>     tstress = .true.
>  /
>
>  &system
>     ibrav=0,
>     celldm(1) = 58.56351789910827601793,
>     nat=128,
>    ! lspinorb=.true.
>    ! noncolin = .true.
>     starting_magnetization(1)=0.1
>     nbnd  = 400
>     ntyp=1,
>     nspin = 2,
>     ecutwfc=50
>     ecutrho = 600.0,
>     occupations='smearing',
>     smearing='methfessel-paxton',
>     degauss=0.015
>
>  /
>  &electrons
>     diagonalization='david'
>     conv_thr = 1.0e-8
>     mixing_beta = 0.5
>     mixing_mode = 'local-TF'
>     electron_maxstep = 300
> ! /
> ! &ions
> ! ion_dynamics = 'bfgs'
> /
> ATOMIC_SPECIES
> Si  28.0855 Si.pbe-n-van.UPF
>
> ATOMIC_POSITIONS  angstrom
>    Si    0.0006187590    0.0003572410   -0.0002053100
>    Si   -1.9356187590   -1.1175299940    0.4402053100
>    Si    1.9375236610   -3.3544604580   -0.0002053100
>    Si   0.0012861430   -4.4723476930    0.4402053100
>    Si    3.8744285630   -6.7092781570   -0.0002053100
>    Si    1.9381910450   -7.8271653920    0.4402053100
>    Si    5.8113334650  -10.0640958560   -0.0002053100
>    Si    3.8750959470  -11.1819830910    0.4402053100
>    Si    7.7482383670  -13.4189135550   -0.0002053100
>    Si    5.8120008490  -14.5368007900    0.4402053100
>    Si    9.6851432690  -16.7737312540   -0.0002053100
>    Si    7.7489057510  -17.8916184890    0.4402053100
>    Si   11.6220481710  -20.1285489530   -0.0002053100
>    Si    9.6858106530  -21.2464361880    0.4402053100
>    Si   13.5589530730  -23.4833666520   -0.0002053100
>    Si   11.6227155550  -24.6012538870    0.4402053100
>    Si    3.8744285620    0.0003572410   -0.0002053100
>    Si    1.9381910440   -1.1175299940    0.4402053100
>    Si    5.8113334640   -3.3544604580   -0.0002053100
>    Si    3.8750959460   -4.4723476930    0.4402053100
>    Si    7.7482383660   -6.7092781570   -0.0002053100
>    Si    5.8120008480   -7.8271653920    0.4402053100
>    Si    9.6851432680  -10.0640958560   -0.0002053100
>    Si    7.7489057500  -11.1819830910    0.4402053100
>    Si   11.6220481700  -13.4189135550   -0.0002053100
>    Si    9.6858106520  -14.5368007900    0.4402053100
>    Si   13.5589530720  -16.7737312540   -0.0002053100
>    Si   11.6227155540  -17.8916184890    0.4402053100
>    Si   15.4958579740  -20.1285489530   -0.0002053100
>    Si   13.5596204560  -21.2464361880    0.4402053100
>    Si   17.4327628760  -23.4833666520   -0.0002053100
>    Si   15.4965253580  -24.6012538870    0.4402053100
>    Si    7.7482383650    0.0003572410   -0.0002053100
>    Si    5.8120008470   -1.1175299940    0.4402053100
>    Si    9.6851432670   -3.3544604580   -0.0002053100
>    Si    7.7489057490   -4.4723476930    0.4402053100
>    Si   11.6220481690   -6.7092781570   -0.0002053100
>    Si    9.6858106510   -7.8271653920    0.4402053100
>    Si   13.5589530710  -10.0640958560   -0.0002053100
>    Si   11.6227155530  -11.1819830910    0.4402053100
>    Si   15.4958579730  -13.4189135550   -0.0002053100
>    Si   13.5596204550  -14.5368007900    0.4402053100
>    Si   17.4327628750  -16.7737312540   -0.0002053100
>    Si   15.4965253570  -17.8916184890    0.4402053100
>    Si   19.3696677770  -20.1285489530   -0.0002053100
>    Si   17.4334302590  -21.2464361880    0.4402053100
>    Si   21.3065726790  -23.4833666520   -0.0002053100
>    Si   19.3703351610  -24.6012538870    0.4402053100
>    Si   11.6220481680    0.0003572410   -0.0002053100
>    Si    9.6858106500   -1.1175299940    0.4402053100
>    Si   13.5589530700   -3.3544604580   -0.0002053100
>    Si   11.6227155520   -4.4723476930    0.4402053100
>    Si  15.4958579720   -6.7092781570   -0.0002053100
>    Si   13.5596204540   -7.8271653920    0.4402053100
>    Si   17.4327628740  -10.0640958560   -0.0002053100
>    Si   15.4965253560  -11.1819830910    0.4402053100
>    Si   19.3696677760  -13.4189135550   -0.0002053100
>    Si   17.4334302580  -14.5368007900    0.4402053100
>    Si   21.3065726780  -16.7737312540   -0.0002053100
>    Si   19.3703351600  -17.8916184890    0.4402053100
>    Si  23.2434775800  -20.1285489530   -0.0002053100
>    Si   21.3072400620  -21.2464361880    0.4402053100
>    Si   25.1803824820  -23.4833666520   -0.0002053100
>    Si   23.2441449640  -24.6012538870    0.4402053100
>    Si   15.4958579710    0.0003572410   -0.0002053100
>    Si   13.5596204530   -1.1175299940    0.4402053100
>    Si   17.4327628730   -3.3544604580   -0.0002053100
>    Si   15.4965253550   -4.4723476930    0.4402053100
>    Si   19.3696677750   -6.7092781570   -0.0002053100
>    Si   17.4334302570   -7.8271653920    0.4402053100
>    Si   21.3065726770  -10.0640958560   -0.0002053100
>    Si   19.3703351590  -11.1819830910    0.4402053100
>    Si   23.2434775790  -13.4189135550   -0.0002053100
>    Si   21.3072400610  -14.5368007900    0.4402053100
>    Si   25.1803824810  -16.7737312540   -0.0002053100
>    Si   23.2441449630  -17.8916184890    0.4402053100
>    Si   27.1172873830  -20.1285489530   -0.0002053100
>    Si   25.1810498650  -21.2464361880    0.4402053100
>    Si   29.0541922850  -23.4833666520   -0.0002053100
>    Si   27.1179547670  -24.6012538870    0.4402053100
>    Si   19.3696677740    0.0003572410   -0.0002053100
>    Si   17.4334302560   -1.1175299940    0.4402053100
>    Si   21.3065726760   -3.3544604580   -0.0002053100
>    Si   19.3703351580   -4.4723476930    0.4402053100
>    Si   23.2434775780   -6.7092781570   -0.0002053100
>    Si   21.3072400600   -7.8271653920    0.4402053100
>    Si   25.1803824800  -10.0640958560   -0.0002053100
>    Si   23.2441449620  -11.1819830910    0.4402053100
>    Si   27.1172873820  -13.4189135550   -0.0002053100
>    Si   25.1810498640  -14.5368007900    0.4402053100
>    Si   29.0541922840  -16.7737312540   -0.0002053100
>    Si   27.1179547660  -17.8916184890    0.4402053100
>    Si   30.9910971860  -20.1285489530   -0.0002053100
>    Si   29.0548596680  -21.2464361880    0.4402053100
>    Si   32.9280020880  -23.4833666520   -0.0002053100
>    Si   30.9917645700  -24.6012538870    0.4402053100
>    Si   23.2434775770    0.0003572410   -0.0002053100
>    Si   21.3072400590   -1.1175299940    0.4402053100
>    Si   25.1803824790   -3.3544604580   -0.0002053100
>    Si   23.2441449610   -4.4723476930    0.4402053100
>    Si   27.1172873810   -6.7092781570   -0.0002053100
>    Si   25.1810498630   -7.8271653920    0.4402053100
>    Si   29.0541922830  -10.0640958560   -0.0002053100
>    Si   27.1179547650  -11.1819830910    0.4402053100
>    Si   30.9910971850  -13.4189135550   -0.0002053100
>    Si   29.0548596670  -14.5368007900    0.4402053100
>    Si   32.9280020870  -16.7737312540   -0.0002053100
>    Si   30.9917645690  -17.8916184890    0.4402053100
>    Si   34.8649069890  -20.1285489530   -0.0002053100
>    Si   32.9286694710  -21.2464361880    0.4402053100
>    Si   36.8018118910  -23.4833666520   -0.0002053100
>    Si   34.8655743730  -24.6012538870    0.4402053100
>    Si   27.1172873800    0.0003572410   -0.0002053100
>    Si   25.1810498620   -1.1175299940    0.4402053100
>    Si   29.0541922820   -3.3544604580   -0.0002053100
>    Si   27.1179547640   -4.4723476930    0.4402053100
>    Si   30.9910971840   -6.7092781570   -0.0002053100
>    Si   29.0548596660   -7.8271653920    0.4402053100
>    Si   32.9280020860  -10.0640958560   -0.0002053100
>    Si   30.9917645680  -11.1819830910    0.4402053100
>    Si   34.8649069880  -13.4189135550   -0.0002053100
>    Si   32.9286694700  -14.5368007900    0.4402053100
>    Si   36.8018118900  -16.7737312540   -0.0002053100
>    Si   34.8655743720  -17.8916184890    0.4402053100
>    Si   38.7387167920  -20.1285489530   -0.0002053100
>    Si   36.8024792740  -21.2464361880    0.4402053100
>    Si   40.6756216940  -23.4833666520   -0.0002053100
>    Si   38.7393841760  -24.6012538870    0.4402053100
>
> CELL_PARAMETERS hexagonal
> 1.0000000000     0.0000000000        0.0000000000
> .50000000012907190219    -1.000000000        0.0000000000
> 0.0000000000     0.0000000000        .64535951095583512312
>
> K_POINTS automatic
> 3        3        1       0        0       0​
>
>
> Message: 6
>
Date: Mon, 7 Aug 2017 15:25:10 -0300
> From: Ricardo Afonso <rica...@df.ufscar.br>
> Subject: Re: [Pw_forum] Magnetization in 2-atom unit
>         cell/corresponding      supercell*
> To: PWSCF Forum <pw_forum@pwscf.org>
> Message-ID:
>         <CAA-DfvkQ38Oj98YM75i2nQRQuQi3WUxbefN9rLu=ExeSsr+xfw@mail.gmail.
> com>
> Content-Type: text/plain; charset="utf-8"
>
> Please provide the input files for the supercell and the 2-atom unit cell.

>
> My guess is that by building your supercell you may not have follow the
> same symmetry for 2-atom unit cell, if so then you will compensate
> differente the total magnetic moment to a different value. QE seems to
> assign the same pseudo potential for atoms in their simmetric position, if
> I'm not wrong. So you may have a longer calculation by using supercell, but
> it should "assign" equivalently each atom. Unfortunately I have not come
> across the QE code yet, but for my experience, it looks something like
> this, possibly.
>
> Best Regards.


> On 7 August 2017 at 12:13, Raji Abdulrafiu <tunder...@gmail.com> wrote:
>
> >
> > Dear Colleagues,
> >
> > Kindly help me to clarify the following: I was dealing with a system
> which
> > in its ground pristine state should have a magnetic moment of zero.
> When  I
> > performed both scf and relax  calculations of a simple 2-atom unit cell
> of
> > the system, the total/absolute magnetic moments was indeed zero. However,
> > on performing supercell scf/relax calculations (consisting of 128 atoms)
> > for the same system, with the same pseudopotentials, while keeping all
> the
> > calculation parameters used for 2-atom unit cell constant for the
> supercell
> > (except for the k-points), the total (absolute) magnetization) are now
> > ~10.49 (12.94) Bohr mag/cell. I had thought the magnetization should be
> > zero, as obtained for the 2-atom cell. Could you please help to clarify
> > this, perhaps, I am missing something?
> >
> > Thank you very much for your kind attention.
> >
> > AT Raji.
> >
> > ?*please note that I sent the same request earlier but got no response up
> > till now.?
> >
> >
> > --
> >
> > ---------
> >
> >
> >
> > *Abdulrafiu Tunde RAJISchool of Interdisciplinary Research and Graduate
> > Studies (SIRCGS), University of South Africa (UNISA),*
> >
> > *Mucklenuek,*
> >
> >
> >
> >
> > *Pretoria 0003,South Africa.------------*
> >
> >
> >
> > --
> >
> > ---------
> >
> >
> >
> > *Abdulrafiu Tunde RAJI, PhD (Physics)School of Interdisciplinary Research
> > and Graduate Studies (SIRCGS), University of South Africa (UNISA),*
> >
> > *Mucklenuek,*
> >
>
> >
>
>
>
> --
> Ricardo Afonso
> Student of Magnetism and Superconductivity Group
> Federal University of Sao Carlos
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