[Pw_forum] Magnetization in 2-atom unit cell/corresponding supercell
Ricardo Afonso
ricardo at df.ufscar.br
Tue Aug 8 18:17:35 CEST 2017
Dear Raji,
I have run your input files for xcrysden and repeat the assymmetric unit
for translation.
Aparently a few atoms may be missing along y-axis direction, as you may see
in the attached file below. (right sided figure for 128 supercell with 2
repetition for both directions and left sided figures for 2-atoms cell with
10 repetition of the unit on both directions)
I haven't looked through all the 128-atom positions in your input file, but
I think it is worthy for you. I could not find any mistake for other input
parameters so far.
Regards,
Ricardo.
On 8 August 2017 at 11:12, Raji Abdulrafiu <tunderaji at gmail.com> wrote:
> 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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>
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--
Ricardo Afonso
Student of Magnetism and Superconductivity Group
Federal University of Sao Carlos
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