Hi Robert, Is there a way to include this somehow? Thanks, Martin
On Thu, Feb 4, 2010 at 9:44 AM, Robert Laskowski < rolask at theochem.tuwien.ac.at> wrote: > Hi, > you are missing interstitial contribution. > > regards > > On Thursday 04 February 2010 09:36:53 Martin Gmitra wrote: > > Dear Wien2k users, > > > > We are interested in calculation of expectation value of spin for a state > |n,k>, > > where n is the band index and k is the wave vector. For this purpose we > have > > slightly modified lapwdm program. The problem we are encountering is that > the > > expectation value of z-component of Pauli matrix (sigma_z) is not equal > one. > > Let us assume for simplicity spin-up state |n,k> and no spin-orbit > coupling. > > The expectation value for sigma_z we calculate as > > > > sum_a ( rho_{n,k,a} sigma_z ) not= 1 (it is smaller then 1, typical > > range 0.6-0.9) > > > > where sum_a is the summation over atoms in unit cell. > > > > 1. Why we do not obtain for the state |n,k> expectation value equal one? > > It is rather obvious that in this example <n,k| sigma_z |n,k> =1. > > > > 2. What is the density matrix normalization in this case? > > > > rho_{n,k,a} is in this simple example 2x2 matrix having only up-up > component, > > which is given as Trace in orbital subspaces (sum for L=0,1,2,3) of given > state > > |n,k>. > > > > Many thanks in advance, > > Martin > > > > [We are running Wien2k v9.1] > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > > -- > Dr Robert Laskowski > > Vienna University of Technology, > Institute of Materials Chemistry, > Getreidemarkt 9/165-TC, A-1060 Vienna > > tel. +43 1 58801 15675 > Fax +43 1 58801 15698 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100204/1a7d6353/attachment.htm>