Hi Robert,<br><br>Actually we are interested in SOC case. Could you please provide some<br>further hints how to get the off-diagonal part for spin density matrix?<br><br>Martin<br><br><br><br><div class="gmail_quote">On Fri, Feb 5, 2010 at 9:47 AM, Robert Laskowski <span dir="ltr"><<a href="mailto:rolask@theochem.tuwien.ac.at">rolask@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Yes, lapw2 calculates also interstitial charge density (fourir.F). You can try to hack this, and add a routine that integrates<br>
the charge density in interstitia, there should be one in mixer source. Then interface it with your modified version of lapwdm.<br>
<br>
lapw2 does not calculate the off diagonal part of the spin density matrix, which is non zero if SOC is present.<br>
If you are not interested in SOC, then easiest would be to use filtvec program that filters vectors, strip it from all<br>
states except the one you are interested in and run lapw2 and mixer to get the charge in interstitial.<br>
<br>
<br>
regards<br>
<div><div></div><div class="h5"><br>
On Thursday 04 February 2010 20:16:29 Martin Gmitra wrote:<br>
> Hi Robert,<br>
> Is there a way to include this somehow?<br>
> Thanks,<br>
> Martin<br>
><br>
><br>
> On Thu, Feb 4, 2010 at 9:44 AM, Robert Laskowski <<br>
> <a href="mailto:rolask@theochem.tuwien.ac.at">rolask@theochem.tuwien.ac.at</a>> wrote:<br>
><br>
> > Hi,<br>
> > you are missing interstitial contribution.<br>
> ><br>
> > regards<br>
> ><br>
> > On Thursday 04 February 2010 09:36:53 Martin Gmitra wrote:<br>
> > > Dear Wien2k users,<br>
> > ><br>
> > > We are interested in calculation of expectation value of spin for a state<br>
> > |n,k>,<br>
> > > where n is the band index and k is the wave vector. For this purpose we<br>
> > have<br>
> > > slightly modified lapwdm program. The problem we are encountering is that<br>
> > the<br>
> > > expectation value of z-component of Pauli matrix (sigma_z) is not equal<br>
> > one.<br>
> > > Let us assume for simplicity spin-up state |n,k> and no spin-orbit<br>
> > coupling.<br>
> > > The expectation value for sigma_z we calculate as<br>
> > ><br>
> > > sum_a ( rho_{n,k,a} sigma_z ) not= 1 (it is smaller then 1, typical<br>
> > > range 0.6-0.9)<br>
> > ><br>
> > > where sum_a is the summation over atoms in unit cell.<br>
> > ><br>
> > > 1. Why we do not obtain for the state |n,k> expectation value equal one?<br>
> > > It is rather obvious that in this example <n,k| sigma_z |n,k> =1.<br>
> > ><br>
> > > 2. What is the density matrix normalization in this case?<br>
> > ><br>
> > > rho_{n,k,a} is in this simple example 2x2 matrix having only up-up<br>
> > component,<br>
> > > which is given as Trace in orbital subspaces (sum for L=0,1,2,3) of given<br>
> > state<br>
> > > |n,k>.<br>
> > ><br>
> > > Many thanks in advance,<br>
> > > Martin<br>
> > ><br>
> > > [We are running Wien2k v9.1]<br>
> > > _______________________________________________<br>
> > > Wien mailing list<br>
> > > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
> > > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> > ><br>
> > ><br>
> ><br>
> ><br>
> ><br>
> > --<br>
> > Dr Robert Laskowski<br>
> ><br>
> > Vienna University of Technology,<br>
> > Institute of Materials Chemistry,<br>
> > Getreidemarkt 9/165-TC, A-1060 Vienna<br>
> ><br>
> > tel. +43 1 58801 15675<br>
> > Fax +43 1 58801 15698<br>
> > _______________________________________________<br>
> > Wien mailing list<br>
> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> ><br>
><br>
<br>
<br>
<br>
</div></div>--<br>
<div><div></div><div class="h5">Dr Robert Laskowski<br>
<br>
Vienna University of Technology,<br>
Institute of Materials Chemistry,<br>
Getreidemarkt 9/165-TC, A-1060 Vienna<br>
<br>
tel. +43 1 58801 15675<br>
Fax +43 1 58801 15698<br>
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