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
