Hi Yang, Never did any Stoner parameter calculations. But just a heads up, if you are using GGA(PBE) the ground state of bulk Pd is found to be magnetic.
A few references to this end are: S. S. Alexandre, M. Mattesini, J. M. Soler, and F. Yndurain, Phys. Rev. Lett. 96, 079701 (2006). D. A. Stewart, J. Appl. Phys. 101, 09D503 (2007). -Nick On Fri, 17 Jul 2009, ???? wrote: > Hi, Has anybody used pwscf to estimate the Stoner parameter. > I want do this simple test for my system. I start with the Palladium > bulk, using the fixing moment calculation, and then get the difference > of the total energy and the single particle energy as a function of the > fixed moment, which is supposed to be magnetic energy, 0.25*I*M^2. > So, we could get the Stoner parameter. The result I got is quite not > reasonable. I would ask if this way is reasonable? > > Thank you, > > > Yang > > ***************************************** Nicholas E. Singh-Miller Prof. Marzari Group (quasiamore.mit.edu) Materials Science and Engineering Massachusetts Institute of Technology 13-4066 (617)324-0372 *****************************************
