<div dir="ltr"><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99);display:inline" class="gmail_default">Dear colleagues</div><div class="gmail_extra"><div class="gmail_quote"><div> </div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex" class="gmail_quote"><div>thanks for your responses. I provide the scf file for 2-atom cell and the corresponding 128-atom supercell, respectively.<div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99);display:inline" class="gmail_default"> </div> </div></blockquote><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex" class="gmail_quote"><div>I emphasize that <div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99);display:inline" class="gmail_default"> for the 2-atom cell, i obtained the following:</div></div></blockquote><div> </div><div><b> <div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99);display:inline"> </div></b>t<div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99);display:inline"></div>otal magnetization = <div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99);display:inline"> </div> -0.00 Bohr mag/cell<br> absolute magnetization = 0.00 Bohr mag/cell<br><br><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99);display:inline"> and for the 128-atom supercell, the following was obtained:<br><br></div> <div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99);display:inline" class="gmail_default"> </div>total magnetization = 10.49 Bohr mag/cell<br> absolute magnetization = 12.94 Bohr mag/cell<br><br><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">Thank you.</div><br>Abdulrafiu Tunde RAJI<div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99);display:inline"><br></div>School of Interdisciplinary Research and Graduate<div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99);display:inline"> </div>Studies (SIRCGS), <br>University of South Africa (UNISA),<br>
Mucklenuek<div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99);display:inline">,</div><br>
Pretoria 0003,<br>South Africa.<br></div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex" class="gmail_quote"><div><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99);display:inline" class="gmail_default"></div><br>***2-atom cell*****<br> </div></blockquote><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex" class="gmail_quote"><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99);display:inline" class="gmail_default">&control<br> calculation='scf'<br> restart_mode='from_scratch',<br> pseudo_dir = '../pseudos_silic/',<br> outdir='./scr.Silicene'<br> prefix='Si'<br> tprnfor = .true.,<br> tstress = .true.<br> /<br><br> &system<br> ibrav=0, <br> celldm(1) = 7.32044250487141336354,<br> nat=2,<br> ntyp=1,<br> nspin = 2, <br> ecutwfc=50<br> ecutrho = 600.0,<br> occupations='smearing',<br> smearing='methfessel-paxton',<br> starting_magnetization(1) = 1.0<br> degauss=0.015<br><br> /<br> &electrons<br> diagonalization='david'<br> conv_thr = 1.0e-8<br> mixing_beta = 0.5<br> mixing_mode = 'local-TF'<br> electron_maxstep = 300<br>! /<br>!&ions<br>! ion_dynamics = 'bfgs'<br>/<br>ATOMIC_SPECIES<br>Si 28.0855 Si.pbe-n-van.UPF<br><br>ATOMIC_POSITIONS angstrom<br> Si 0.0 0. 0.0<br> Si -1.935 -1.1171727531 0.44<br><br>CELL_PARAMETERS hexagonal<br>1 0.00 0.00<br>0.500000 -0.86602540378 0.00<br>0.00 0.00 4.64452797455544311118 <br><br>K_POINTS automatic<br>12 12 1 0 0 0 <br>--------------------------------------------------------------<br><br><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">**128 -atom cell****<br>-------------<br>&control<br> calculation='scf'<br> restart_mode='from_scratch',<br> pseudo_dir = '/home/rajiat/workdir_silicine/pseudos_si/',<br> outdir='./scr.Silicene/Sik331_scr'<br> prefix='Si_k331'<br> tprnfor = .true.,<br> tstress = .true.<br> /<br><br> &system<br> ibrav=0, <br> celldm(1) = 58.56351789910827601793,<br> nat=128,<br> ! lspinorb=.true.<br> ! noncolin = .true.<br> starting_magnetization(1)=0.1<br> nbnd = 400<br> ntyp=1,<br> nspin = 2, <br> ecutwfc=50<br> ecutrho = 600.0,<br> occupations='smearing',<br> smearing='methfessel-paxton',<br> degauss=0.015<br><br> /<br> &electrons<br> diagonalization='david'<br> conv_thr = 1.0e-8<br> mixing_beta = 0.5<br> mixing_mode = 'local-TF'<br> electron_maxstep = 300<br>! /<br>! &ions<br>! ion_dynamics = 'bfgs'<br>/<br>ATOMIC_SPECIES<br>Si 28.0855 Si.pbe-n-van.UPF<br><br>ATOMIC_POSITIONS angstrom<br> Si 0.0006187590 0.0003572410 -0.0002053100<br> Si -1.9356187590 -1.1175299940 0.4402053100<br> Si 1.9375236610 -3.3544604580 -0.0002053100<br> Si 0.0012861430 -4.4723476930 0.4402053100<br> Si 3.8744285630 -6.7092781570 -0.0002053100<br> Si 1.9381910450 -7.8271653920 0.4402053100<br> Si 5.8113334650 -10.0640958560 -0.0002053100<br> Si 3.8750959470 -11.1819830910 0.4402053100<br> Si 7.7482383670 -13.4189135550 -0.0002053100<br> Si 5.8120008490 -14.5368007900 0.4402053100<br> Si 9.6851432690 -16.7737312540 -0.0002053100<br> Si 7.7489057510 -17.8916184890 0.4402053100<br> Si 11.6220481710 -20.1285489530 -0.0002053100<br> Si 9.6858106530 -21.2464361880 0.4402053100<br> Si 13.5589530730 -23.4833666520 -0.0002053100<br> Si 11.6227155550 -24.6012538870 0.4402053100<br> Si 3.8744285620 0.0003572410 -0.0002053100<br> Si 1.9381910440 -1.1175299940 0.4402053100<br> Si 5.8113334640 -3.3544604580 -0.0002053100<br> Si 3.8750959460 -4.4723476930 0.4402053100<br> Si 7.7482383660 -6.7092781570 -0.0002053100<br> Si 5.8120008480 -7.8271653920 0.4402053100<br> Si 9.6851432680 -10.0640958560 -0.0002053100<br> Si 7.7489057500 -11.1819830910 0.4402053100<br> Si 11.6220481700 -13.4189135550 -0.0002053100<br> Si 9.6858106520 -14.5368007900 0.4402053100<br> Si 13.5589530720 -16.7737312540 -0.0002053100<br> Si 11.6227155540 -17.8916184890 0.4402053100<br> Si 15.4958579740 -20.1285489530 -0.0002053100<br> Si 13.5596204560 -21.2464361880 0.4402053100<br> Si 17.4327628760 -23.4833666520 -0.0002053100<br> Si 15.4965253580 -24.6012538870 0.4402053100<br> Si 7.7482383650 0.0003572410 -0.0002053100<br> Si 5.8120008470 -1.1175299940 0.4402053100<br> Si 9.6851432670 -3.3544604580 -0.0002053100<br> Si 7.7489057490 -4.4723476930 0.4402053100<br> Si 11.6220481690 -6.7092781570 -0.0002053100<br> Si 9.6858106510 -7.8271653920 0.4402053100<br> Si 13.5589530710 -10.0640958560 -0.0002053100<br> Si 11.6227155530 -11.1819830910 0.4402053100<br> Si 15.4958579730 -13.4189135550 -0.0002053100<br> Si 13.5596204550 -14.5368007900 0.4402053100<br> Si 17.4327628750 -16.7737312540 -0.0002053100<br> Si 15.4965253570 -17.8916184890 0.4402053100<br> Si 19.3696677770 -20.1285489530 -0.0002053100<br> Si 17.4334302590 -21.2464361880 0.4402053100<br> Si 21.3065726790 -23.4833666520 -0.0002053100<br> Si 19.3703351610 -24.6012538870 0.4402053100<br> Si 11.6220481680 0.0003572410 -0.0002053100<br> Si 9.6858106500 -1.1175299940 0.4402053100<br> Si 13.5589530700 -3.3544604580 -0.0002053100<br> Si 11.6227155520 -4.4723476930 0.4402053100<br> Si 15.4958579720 -6.7092781570 -0.0002053100<br> Si 13.5596204540 -7.8271653920 0.4402053100<br> Si 17.4327628740 -10.0640958560 -0.0002053100<br> Si 15.4965253560 -11.1819830910 0.4402053100<br> Si 19.3696677760 -13.4189135550 -0.0002053100<br> Si 17.4334302580 -14.5368007900 0.4402053100<br> Si 21.3065726780 -16.7737312540 -0.0002053100<br> Si 19.3703351600 -17.8916184890 0.4402053100<br> Si 23.2434775800 -20.1285489530 -0.0002053100<br> Si 21.3072400620 -21.2464361880 0.4402053100<br> Si 25.1803824820 -23.4833666520 -0.0002053100<br> Si 23.2441449640 -24.6012538870 0.4402053100<br> Si 15.4958579710 0.0003572410 -0.0002053100<br> Si 13.5596204530 -1.1175299940 0.4402053100<br> Si 17.4327628730 -3.3544604580 -0.0002053100<br> Si 15.4965253550 -4.4723476930 0.4402053100<br> Si 19.3696677750 -6.7092781570 -0.0002053100<br> Si 17.4334302570 -7.8271653920 0.4402053100<br> Si 21.3065726770 -10.0640958560 -0.0002053100<br> Si 19.3703351590 -11.1819830910 0.4402053100<br> Si 23.2434775790 -13.4189135550 -0.0002053100<br> Si 21.3072400610 -14.5368007900 0.4402053100<br> Si 25.1803824810 -16.7737312540 -0.0002053100<br> Si 23.2441449630 -17.8916184890 0.4402053100<br> Si 27.1172873830 -20.1285489530 -0.0002053100<br> Si 25.1810498650 -21.2464361880 0.4402053100<br> Si 29.0541922850 -23.4833666520 -0.0002053100<br> Si 27.1179547670 -24.6012538870 0.4402053100<br> Si 19.3696677740 0.0003572410 -0.0002053100<br> Si 17.4334302560 -1.1175299940 0.4402053100<br> Si 21.3065726760 -3.3544604580 -0.0002053100<br> Si 19.3703351580 -4.4723476930 0.4402053100<br> Si 23.2434775780 -6.7092781570 -0.0002053100<br> Si 21.3072400600 -7.8271653920 0.4402053100<br> Si 25.1803824800 -10.0640958560 -0.0002053100<br> Si 23.2441449620 -11.1819830910 0.4402053100<br> Si 27.1172873820 -13.4189135550 -0.0002053100<br> Si 25.1810498640 -14.5368007900 0.4402053100<br> Si 29.0541922840 -16.7737312540 -0.0002053100<br> Si 27.1179547660 -17.8916184890 0.4402053100<br> Si 30.9910971860 -20.1285489530 -0.0002053100<br> Si 29.0548596680 -21.2464361880 0.4402053100<br> Si 32.9280020880 -23.4833666520 -0.0002053100<br> Si 30.9917645700 -24.6012538870 0.4402053100<br> Si 23.2434775770 0.0003572410 -0.0002053100<br> Si 21.3072400590 -1.1175299940 0.4402053100<br> Si 25.1803824790 -3.3544604580 -0.0002053100<br> Si 23.2441449610 -4.4723476930 0.4402053100<br> Si 27.1172873810 -6.7092781570 -0.0002053100<br> Si 25.1810498630 -7.8271653920 0.4402053100<br> Si 29.0541922830 -10.0640958560 -0.0002053100<br> Si 27.1179547650 -11.1819830910 0.4402053100<br> Si 30.9910971850 -13.4189135550 -0.0002053100<br> Si 29.0548596670 -14.5368007900 0.4402053100<br> Si 32.9280020870 -16.7737312540 -0.0002053100<br> Si 30.9917645690 -17.8916184890 0.4402053100<br> Si 34.8649069890 -20.1285489530 -0.0002053100<br> Si 32.9286694710 -21.2464361880 0.4402053100<br> Si 36.8018118910 -23.4833666520 -0.0002053100<br> Si 34.8655743730 -24.6012538870 0.4402053100<br> Si 27.1172873800 0.0003572410 -0.0002053100<br> Si 25.1810498620 -1.1175299940 0.4402053100<br> Si 29.0541922820 -3.3544604580 -0.0002053100<br> Si 27.1179547640 -4.4723476930 0.4402053100<br> Si 30.9910971840 -6.7092781570 -0.0002053100<br> Si 29.0548596660 -7.8271653920 0.4402053100<br> Si 32.9280020860 -10.0640958560 -0.0002053100<br> Si 30.9917645680 -11.1819830910 0.4402053100<br> Si 34.8649069880 -13.4189135550 -0.0002053100<br> Si 32.9286694700 -14.5368007900 0.4402053100<br> Si 36.8018118900 -16.7737312540 -0.0002053100<br> Si 34.8655743720 -17.8916184890 0.4402053100<br> Si 38.7387167920 -20.1285489530 -0.0002053100<br> Si 36.8024792740 -21.2464361880 0.4402053100<br> Si 40.6756216940 -23.4833666520 -0.0002053100<br> Si 38.7393841760 -24.6012538870 0.4402053100<br><br>CELL_PARAMETERS hexagonal<br>1.0000000000 0.0000000000 0.0000000000<br>.50000000012907190219 -1.000000000 0.0000000000<br>0.0000000000 0.0000000000 .64535951095583512312<br><br>K_POINTS automatic<br>3 3 1 0 0 0</div><br><br>Message: 6<br></div></blockquote><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex" class="gmail_quote">
Date: Mon, 7 Aug 2017 15:25:10 -0300<br>
From: Ricardo Afonso <<a href="mailto:ricardo@df.ufscar.br">ricardo@df.ufscar.br</a>><br>
Subject: Re: [Pw_forum] Magnetization in 2-atom unit<br>
cell/corresponding supercell*<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAA-<wbr>DfvkQ38Oj98YM75i2nQRQuQi3WUxbe<wbr>fN9rLu=<a href="mailto:ExeSsr%2Bxfw@mail.gmail.com">ExeSsr+xfw@mail.gmail.<wbr>com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br></blockquote><div>Please provide the input files for the supercell and the 2-atom unit cell.<br></div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex" class="gmail_quote">
<br>
My guess is that by building your supercell you may not have follow the<br>
same symmetry for 2-atom unit cell, if so then you will compensate<br>
differente the total magnetic moment to a different value. QE seems to<br>
assign the same pseudo potential for atoms in their simmetric position, if<br>
I'm not wrong. So you may have a longer calculation by using supercell, but<br>
it should "assign" equivalently each atom. Unfortunately I have not come<br>
across the QE code yet, but for my experience, it looks something like<br>
this, possibly.<br>
<br>
Best Regards. </blockquote><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex" class="gmail_quote">
<br>
On 7 August 2017 at 12:13, Raji Abdulrafiu <<a href="mailto:tunderaji@gmail.com">tunderaji@gmail.com</a>> wrote:<br>
<br>
><br>
> Dear Colleagues,<br>
><br>
> Kindly help me to clarify the following: I was dealing with a system which<br>
> in its ground pristine state should have a magnetic moment of zero. When I<br>
> performed both scf and relax calculations of a simple 2-atom unit cell of<br>
> the system, the total/absolute magnetic moments was indeed zero. However,<br>
> on performing supercell scf/relax calculations (consisting of 128 atoms)<br>
> for the same system, with the same pseudopotentials, while keeping all the<br>
> calculation parameters used for 2-atom unit cell constant for the supercell<br>
> (except for the k-points), the total (absolute) magnetization) are now<br>
> ~10.49 (12.94) Bohr mag/cell. I had thought the magnetization should be<br>
> zero, as obtained for the 2-atom cell. Could you please help to clarify<br>
> this, perhaps, I am missing something?<br>
><br>
> Thank you very much for your kind attention.<br>
><br>
> AT Raji.<br>
><br>
> ?*please note that I sent the same request earlier but got no response up<br>
> till now.?<br>
><br>
><br>
> --<br>
><br>
> ---------<br>
><br>
><br>
><br>
> *Abdulrafiu Tunde RAJISchool of Interdisciplinary Research and Graduate<br>
> Studies (SIRCGS), University of South Africa (UNISA),*<br>
><br>
> *Mucklenuek,*<br>
><br>
><br>
><br>
><br>
> *Pretoria 0003,South Africa.------------*<br>
><br>
><br>
><br>
> --<br>
><br>
> ---------<br>
><br>
><br>
><br>
> *Abdulrafiu Tunde RAJI, PhD (Physics)School of Interdisciplinary Research<br>
> and Graduate Studies (SIRCGS), University of South Africa (UNISA),*<br>
><br>
> *Mucklenuek,*<br>
><br><br>
><br>
<br>
<br>
<br>
--<br>
Ricardo Afonso<br>
Student of Magnetism and Superconductivity Group<br>
Federal University of Sao Carlos<br>
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