[Pw_forum] Magnetization in 2-atom unit cell/corresponding supercell
Raji Abdulrafiu
tunderaji at gmail.com
Tue Aug 8 16:12:29 CEST 2017
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 <ricardo at df.ufscar.br>
> Subject: Re: [Pw_forum] Magnetization in 2-atom unit
> cell/corresponding supercell*
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAA-DfvkQ38Oj98YM75i2nQRQuQi3WUxbefN9rLu=ExeSsr+xfw at 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 <tunderaji at 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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