[Wien] To calculate the spin compoent using wavefuction
huimei liu
wwillforever at gmail.com
Fri Nov 21 14:05:39 CET 2014
Dear Wien2k designers and users,
I want to calculate the spin direction of some special kpoints
such as :Gamma (0 0 0). Since I already get the coeffeients like Alm Blm.
Can I just perform <*ψ*|σ|*ψ*> to evaluate the spin direction using Alm
instead of both of Alm and Blm? Or can you tell me the difference between
these two methods?
If it is not OK to perfrom using Alm only, can anybody tell me how to read
the radial wavefuction u(r) case.radwf
Thank you very much!
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