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
