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Hi Soroush<br>
<br>
On 01/15/2011 02:50 PM, soroush pakseresht wrote:
<blockquote
cite="mid:AANLkTim5m15iZtmmFPeXo1yuDwjSUufoW8QsRTjPQe9Z@mail.gmail.com"
type="cite">Hi everybody,
<div><br>
</div>
<div>Can anybody tell me how I can calculate the magnetization
M=M(Mx,My,Mz) for a system with spin-orbit coupling. </div>
</blockquote>
<br>
Usually the three components of the total non-collinear magnetization
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
mag/cell<br>
absolute magnetization = 0.11 Bohr mag/cell<br>
<br>
<br>
<br>
<blockquote
cite="mid:AANLkTim5m15iZtmmFPeXo1yuDwjSUufoW8QsRTjPQe9Z@mail.gmail.com"
type="cite">
<div>I'd like to know the total value of Mx, My, Mz for each band at
a given kpoint. <br>
</div>
</blockquote>
<br>
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).<br>
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.<br>
<br>
<br>
HTH<br>
<br>
GS<br>
<br>
<blockquote
cite="mid:AANLkTim5m15iZtmmFPeXo1yuDwjSUufoW8QsRTjPQe9Z@mail.gmail.com"
type="cite">
<div><br>
</div>
<div>Thanks<br clear="all">
<br>
-- <br>
Soroush Pakseresht
<div>Advanced Science Institute (RIKEN)</div>
<div>Saitama-Japan</div>
<br>
</div>
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</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
</pre>
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