Dear Andrea and Gabriele,<div><br></div><div>First, let me thank both of you for your valuable comments and feedbacks. </div><div>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?</div>
<div><br></div><div>Looking forward for your response,</div><div>Saeed</div><div><br><div class="gmail_quote">On Mon, Jan 17, 2011 at 7:55 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;"><div class="im"><br>
On Mon, 2011-01-17 at 11:48 +0100, Gabriele 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 magnetization<br>
> > M=M(Mx,My,Mz) for a system with spin-orbit coupling.<br>
><br>
> Usually the three components of the total non-collinear magnetization<br>
> are printed at the end of the calculation, e.g.<br>
><br>
> The total energy is the sum of the following 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 0.11 Bohr<br>
> mag/cell<br>
> absolute magnetization = 0.11 Bohr mag/cell<br>
><br>
><br>
><br>
> > I'd like to know the total value of Mx, My, Mz for each band at a<br>
> > given kpoint.<br>
> ><br>
><br>
<br>
</div>You can use the program bands.x with the flag lsigma=.true. .<br>
Please check INPUT_BANDS for more info.<br>
<br>
HTH<br>
<br>
Andrea<br>
<div><div></div><div class="h5"><br>
<br>
> What you're asking for is somehow the magnetization carried by the<br>
> individual KS eigenstates. I think that for this you'll have to modify<br>
> the PWscf or PostProc code. For instance you could start from pp.x and<br>
> modify the option plot_num=7 by performing the integral of the<br>
> resulting spin-density over the whole unit cell (should be the sum<br>
> over the FFT components, perhaps multiplied by some normalization<br>
> factor).<br>
> Maybe it's easier to implement this directly in PWscf. At the moment<br>
> the code first computes the total spin-density (which is the sum over<br>
> bands and k-points of the individual KS densities) in sum_band.f90<br>
> (search for 'domag') and then the magnetization by integrating the<br>
> components of the spin-density (see compute_magnetization in<br>
> PW/electrons.f90). You can modify sum_band.f90 by adding a call to a<br>
> function analogous to compute_magnetization but for each 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>
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> ><br>
><br>
><br>
> --<br>
><br>
> Gabriele Sclauzero, EPFL SB ITP CSEA<br>
> PH H2 462, Station 3, CH-1015 Lausanne<br>
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--<br>
</div></div><font color="#888888">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>
</font><div><div></div><div class="h5"><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>