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