[Wien] density matrix normalization - expectation spin value

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

[Wien] density matrix normalization - expectation spin value

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,