Dear Andrea,<div><br></div><div>You're totally right. I was confused with the band orderings caused by bands.x. Using "<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; ">no_overlap=.true.", everything looks great.</span></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Thank you so much for your helps.</span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><br>
</span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Sincerely,</span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">SP</span></font></div>
<div><br><div class="gmail_quote">On Mon, Jan 17, 2011 at 10:42 PM, Andrea Dal Corso <span dir="ltr"><<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
It seems to me that the code is OK. The spin of bands with the same<br>
energy at k and -k is opposite.<br>
<br>
If you want only the spin and not the band ordering you can set<br>
no_overlap=.true.<br>
in the bands.x input.<br>
<br>
HTH<br>
<br>
Andrea<br>
<br>
<br>
<br>
On Mon, 2011-01-17 at 22:34 +0900, soroush pakseresht wrote:<br>
> Dear Andrea,<br>
<div><div></div><div class="h5">><br>
><br>
> No, I have no inversion symmetry in my system. So I expect the bands<br>
> at k,up and -k,dn (up,dn:spin) to be the same due to the time reversal<br>
> symmetry. Let me quote part of my results for spin component 1 (Mx):<br>
><br>
><br>
> at k<br>
> 0.013 -0.007 0.108 -0.114 -0.108 0.102 -0.047 0.032<br>
> -0.073 0.094<br>
> 0.250 -0.250 -0.250 0.250 -0.250 0.250 0.243 -0.246<br>
> 0.085 -0.058<br>
> -0.050 -0.015 -0.058 0.072 0.048 -0.015 -0.075 0.072<br>
> 0.129 -0.110<br>
> -0.237 0.215 -0.087 0.085 -0.245 0.248 -0.243 0.244<br>
> 0.249 -0.249<br>
><br>
><br>
> at -k<br>
> -0.013 0.007 0.114 -0.108 -0.102 0.108 -0.032 0.047<br>
> 0.073 -0.094<br>
> 0.250 -0.250 -0.250 0.250 -0.250 0.250 0.246 -0.243<br>
> 0.058 -0.085<br>
> 0.015 0.050 -0.072 0.058 0.015 -0.048 -0.072 0.075<br>
> 0.110 -0.129<br>
> -0.215 0.237 -0.085 0.087 -0.248 0.245 -0.244 0.243<br>
> 0.249 -0.249<br>
><br>
><br>
> I am in particular interested in band #29. As you can see for both k<br>
> and -k they are positive (0.129, 0.110). However, I just found the<br>
> eigen-energies corresponding to band #29 and #30 are just reversed<br>
> between k and -k:<br>
><br>
><br>
> at k<br>
> -18.403 -18.403 -18.394 -18.393 -15.427 -15.426 -15.415 -15.415<br>
> -15.401 -15.401<br>
> -6.240 -6.236 -5.303 -5.292 -3.535 -3.529 1.548 1.611<br>
> 2.796 2.864<br>
> 3.577 3.637 3.964 4.063 4.482 4.540 4.800 4.833<br>
> 7.649 7.776<br>
> 8.465 8.587 9.257 9.264 10.863 10.866 12.514 12.537<br>
> 13.804 13.824<br>
> at -k<br>
> -18.403 -18.403 -18.393 -18.394 -15.426 -15.427 -15.415 -15.415<br>
> -15.401 -15.401<br>
> -6.236 -6.240 -5.292 -5.303 -3.529 -3.535 1.611 1.548<br>
> 2.864 2.796<br>
> 3.637 3.577 4.063 3.964 4.540 4.482 4.833 4.800<br>
> 7.776 7.649<br>
> 8.587 8.465 9.264 9.257 10.866 10.863 12.537 12.514<br>
> 13.824 13.804<br>
><br>
> As you see, in the former the respective energies of bands #29 and #30<br>
> are 7.649 and 7.776. But for -k, they become 7.776 7.649.<br>
> Apparently the ordering of bands at k and -k are not the same. So I<br>
> guess my mistake was to compare Mx at k with Mx at -k for the same<br>
> band numbers. Do you have any suggestion?<br>
><br>
><br>
> Thanks,<br>
><br>
><br>
><br>
><br>
> On Mon, Jan 17, 2011 at 10:08 PM, Andrea Dal Corso <<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a>><br>
> wrote:<br>
> Please provide more details. Is there inversion symmetry in<br>
> your system?<br>
><br>
> Andrea<br>
><br>
><br>
> On Mon, 2011-01-17 at 21:13 +0900, soroush pakseresht wrote:<br>
> > Dear Andrea and Gabriele,<br>
> ><br>
> ><br>
> > First, let me thank both of you for your valuable comments<br>
> and<br>
> > feedbacks.<br>
> > As suggested by Andrea, I used bands.x with lsigma=.true. .<br>
> It seems<br>
> > to be working. Now I can see the results for Mx, My and Mz<br>
> components<br>
> > of magnetization. However, something seems to be wrong. The<br>
> > magnetization which I get for the same band but at k and -k<br>
> are<br>
> > exactly the same. Due to the strong spin-orbit coupling, I<br>
> am<br>
> > expecting that the direction of magnetization at k becomes<br>
> opposite to<br>
> > that at -k. Is it due to some symmetry constraints, which I<br>
> might have<br>
> > not turned off during the SCF and NSCF calculations? Any<br>
> idea?<br>
> ><br>
> ><br>
> > Looking forward for your response,<br>
> > Saeed<br>
> ><br>
> > On Mon, Jan 17, 2011 at 7:55 PM, Andrea Dal Corso<br>
> <<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a>><br>
> > wrote:<br>
> ><br>
> > On Mon, 2011-01-17 at 11:48 +0100, Gabriele<br>
> Sclauzero wrote:<br>
> > > Hi Soroush<br>
> > ><br>
> > > On 01/15/2011 02:50 PM, soroush pakseresht wrote:<br>
> > > > Hi everybody,<br>
> > > ><br>
> > > ><br>
> > > > Can anybody tell me how I can calculate the<br>
> magnetization<br>
> > > > M=M(Mx,My,Mz) for a system with spin-orbit<br>
> coupling.<br>
> > ><br>
> > > Usually the three components of the total<br>
> non-collinear<br>
> > magnetization<br>
> > > are printed at the end of the calculation, e.g.<br>
> > ><br>
> > > The total energy is the sum of the following<br>
> terms:<br>
> > ><br>
> > > one-electron contribution = -90.33299784 Ry<br>
> > > hartree contribution = 49.63924278 Ry<br>
> > > xc contribution = -28.28794844 Ry<br>
> > > ewald contribution = -0.25003496 Ry<br>
> > > smearing contrib. (-TS) = -0.00000505 Ry<br>
> > ><br>
> > > total magnetization = 0.00 0.00<br>
> 0.11<br>
> > Bohr<br>
> > > mag/cell<br>
> > > absolute magnetization = 0.11 Bohr<br>
> mag/cell<br>
> > ><br>
> > ><br>
> > ><br>
> > > > I'd like to know the total value of Mx, My, Mz<br>
> for each<br>
> > band at a<br>
> > > > given kpoint.<br>
> > > ><br>
> > ><br>
> ><br>
> ><br>
> > You can use the program bands.x with the flag<br>
> lsigma=.true. .<br>
> > Please check INPUT_BANDS for more info.<br>
> ><br>
> > HTH<br>
> ><br>
> > Andrea<br>
> ><br>
> ><br>
> ><br>
> > > What you're asking for is somehow the<br>
> magnetization carried<br>
> > by the<br>
> > > individual KS eigenstates. I think that for this<br>
> you'll have<br>
> > to modify<br>
> > > the PWscf or PostProc code. For instance you could<br>
> start<br>
> > from pp.x and<br>
> > > modify the option plot_num=7 by performing the<br>
> integral of<br>
> > the<br>
> > > resulting spin-density over the whole unit cell<br>
> (should be<br>
> > the sum<br>
> > > over the FFT components, perhaps multiplied by<br>
> some<br>
> > normalization<br>
> > > factor).<br>
> > > Maybe it's easier to implement this directly in<br>
> PWscf. At<br>
> > the moment<br>
> > > the code first computes the total spin-density<br>
> (which is the<br>
> > sum over<br>
> > > bands and k-points of the individual KS densities)<br>
> in<br>
> > sum_band.f90<br>
> > > (search for 'domag') and then the magnetization by<br>
> > integrating the<br>
> > > components of the spin-density (see<br>
> compute_magnetization in<br>
> > > PW/electrons.f90). You can modify sum_band.f90 by<br>
> adding a<br>
> > call to a<br>
> > > function analogous to compute_magnetization but<br>
> for each<br>
> > single KS<br>
> > > state.<br>
> > ><br>
> > ><br>
> > > HTH<br>
> > ><br>
> > > GS<br>
> > ><br>
> > > ><br>
> > > ><br>
> > > > Thanks<br>
> > > ><br>
> > > > --<br>
> > > > Soroush Pakseresht<br>
> > > > Advanced Science Institute (RIKEN)<br>
> > > > Saitama-Japan<br>
> > > ><br>
> > > ><br>
> > > ><br>
> > > > _______________________________________________<br>
> > > > Pw_forum mailing list<br>
> > > > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > > ><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
> > > ><br>
> > ><br>
> > ><br>
> > > --<br>
> > ><br>
> > > Gabriele Sclauzero, EPFL SB ITP CSEA<br>
> > > PH H2 462, Station 3, CH-1015 Lausanne<br>
> > > _______________________________________________<br>
> > > Pw_forum mailing list<br>
> > > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > > <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
> > --<br>
> ><br>
> > Andrea Dal Corso Tel.<br>
> 0039-040-3787428<br>
> > SISSA, Via Bonomea 265 Fax.<br>
> 0039-040-3787249<br>
> > I-34136 Trieste (Italy) e-mail:<br>
> <a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a><br>
> ><br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
> ><br>
> ><br>
> ><br>
> ><br>
> > --<br>
> > Soroush Pakseresht<br>
> > Advanced Science Institute (RIKEN)<br>
> > Saitama-Japan<br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
> --<br>
> Andrea Dal Corso Tel. 0039-040-3787428<br>
> SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br>
> I-34136 Trieste (Italy) e-mail: <a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a><br>
><br>
><br>
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><br>
><br>
><br>
><br>
> --<br>
> Soroush Pakseresht<br>
> Advanced Science Institute (RIKEN)<br>
> Saitama-Japan<br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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--<br>
Andrea Dal Corso Tel. 0039-040-3787428<br>
SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br>
I-34136 Trieste (Italy) e-mail: <a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a><br>
<br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Soroush Pakseresht<div>Advanced Science Institute (RIKEN)</div><div>Saitama-Japan</div><br>
</div>